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IGIZOP_clean

Sr3P8H22(C4O15)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The Sr(1)-O(1) bond length is 2.64 Å. The Sr(1)-O(12) bond length is 2.65 Å. The Sr(1)-O(4) bond length is 2.61 Å. The Sr(1)-O(5) bond length is 2.75 Å. The Sr(1)-O(7) bond length is 2.49 Å. The Sr(1)-O(8) bond length is 2.63 Å. The Sr(1)-O(9) bond length is 2.91 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Sr(2)-O(1) bond lengths are 2.55 Å. Both Sr(2)-O(2) bond lengths are 2.47 Å. Both Sr(2)-O(4) bond lengths are 2.53 Å. Both Sr(2)-O(5) bond lengths are 2.53 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one C(2), one P(1), one P(2), and one O(13) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-P(1) bond length is 1.83 Å. The C(1)-P(2) bond length is 1.83 Å. The C(1)-O(13) bond length is 1.44 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1), one H(1), one H(2), and one H(3) atom. The C(2)-H(1) bond length is 0.96 Å. The C(2)-H(2) bond length is 0.96 Å. The C(2)-H(3) bond length is 0.96 Å. In the third C site, C(3) is bonded in a distorted tetrahedral geometry to one C(4), one P(3), one P(4), and one O(9) atom. The C(3)-C(4) bond length is 1.53 Å. The C(3)-P(3) bond length is 1.83 Å. The C(3)-P(4) bond length is 1.82 Å. The C(3)-O(9) bond length is 1.46 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(3); one H(7); and two equivalent H(5,6) atoms. The C(4)-H(7) bond length is 0.96 Å. Both C(4)-H(5,6) bond lengths are 0.96 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form distorted corner-sharing PCO3 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.57 Å. In the second P site, P(2) is bonded to one C(1), one O(4), one O(5), and one O(6) atom to form corner-sharing PCO3 tetrahedra. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.57 Å. In the third P site, P(3) is bonded in a distorted tetrahedral geometry to one C(3), one O(10), one O(12), and one O(8) atom. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(12) bond length is 1.51 Å. The P(3)-O(8) bond length is 1.50 Å. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to one C(3), one O(11), one O(14), one O(15), and one O(7) atom. The P(4)-O(11) bond length is 1.55 Å. The P(4)-O(14) bond length is 1.50 Å. The P(4)-O(15) bond length is 1.49 Å. The P(4)-O(7) bond length is 1.48 Å. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(3) atom. The H(4)-O(3) bond length is 0.85 Å. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one O(9) atom. The H(8)-O(9) bond length is 0.82 Å. In the eighth H site, H(9) is bonded in a single-bond geometry to one O(10) atom. The H(9)-O(10) bond length is 0.82 Å. In the ninth H site, H(10) is bonded in a single-bond geometry to one O(11) atom. The H(10)-O(11) bond length is 0.82 Å. In the tenth H site, H(11) is bonded in a single-bond geometry to one O(13) atom. The H(11)-O(13) bond length is 0.85 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sr(2) and one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one P(1) and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Sr(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Sr(1), one C(3), and one H(8) atom. In the tenth O site, O(11) is bonded in a water-like geometry to one P(4) and one H(10) atom. In the eleventh O site, O(12) is bonded in a distorted single-bond geometry to one Sr(1) and one P(3) atom. In the twelfth O site, O(13) is bonded in a water-like geometry to one C(1) and one H(11) atom. In the thirteenth O site, O(14) is bonded in a 2-coordinate geometry to one P(4) and one O(15) atom. The O(14)-O(15) bond length is 0.89 Å. In the fourteenth O site, O(15) is bonded in a 2-coordinate geometry to one P(4) and one O(14) atom. In the fifteenth O site, O(10) is bonded in a water-like geometry to one P(3) and one H(9) atom. Linkers: 8 CC(O)(P([O])([O])=O)P([O])(=O)O. Metal clusters: 12 [Sr]. The MOF has largest included sphere 3.92 A, density 1.99 g/cm3, surface area 2861.56 m2/g, accessible volume 0.16 cm3/g

IKOTUZ_clean

KSmC14H6(SO5)2 crystallizes in the trigonal R3c space group. K(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(8) atom. The K(1)-O(2) bond length is 2.56 Å. The K(1)-O(3) bond length is 2.77 Å. The K(1)-O(4) bond length is 2.69 Å. The K(1)-O(5) bond length is 2.89 Å. The K(1)-O(8) bond length is 2.81 Å. Sm(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(6), one O(9), two equivalent O(1), and two equivalent O(7) atoms. The Sm(1)-O(2) bond length is 2.48 Å. The Sm(1)-O(3) bond length is 2.42 Å. The Sm(1)-O(6) bond length is 2.52 Å. The Sm(1)-O(9) bond length is 2.38 Å. There is one shorter (2.42 Å) and one longer (2.62 Å) Sm(1)-O(1) bond length. There is one shorter (2.42 Å) and one longer (2.66 Å) Sm(1)-O(7) bond length. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-S(1) bond length is 1.79 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-C(8) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.29 Å. The C(7)-O(2) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(9) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.37 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-H(5) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(14) bond length is 1.51 Å. In the eleventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one S(2) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-S(2) bond length is 1.79 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(6), and one O(7) atom. The C(14)-O(6) bond length is 1.26 Å. The C(14)-O(7) bond length is 1.26 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one O(3), one O(4), and one O(5) atom. The S(1)-O(3) bond length is 1.47 Å. The S(1)-O(4) bond length is 1.46 Å. The S(1)-O(5) bond length is 1.43 Å. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(12), one O(10), one O(8), and one O(9) atom. The S(2)-O(10) bond length is 1.45 Å. The S(2)-O(8) bond length is 1.44 Å. The S(2)-O(9) bond length is 1.47 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Sm(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Sm(1), and one C(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Sm(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one K(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one K(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Sm(1) and one C(14) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Sm(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one K(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Sm(1) and one S(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one S(2) atom. Linkers: 18 [O]C(=O)c1ccc(-c2ccc(C([O])=O)c(S([O])([O])[O])c2)cc1S([O])([O])[O]. Metal clusters: 18 [K] ,18 [Sm]. The MOF has largest included sphere 16.08 A, density 1.00 g/cm3, surface area 2640.79 m2/g, accessible volume 0.63 cm3/g

QUHMOX_clean

Gd4C2H2S5O24 crystallizes in the monoclinic C2/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(6), one O(7), and two equivalent O(2) atoms. The Gd(1)-O(11) bond length is 2.38 Å. The Gd(1)-O(12) bond length is 2.33 Å. The Gd(1)-O(3) bond length is 2.46 Å. The Gd(1)-O(4) bond length is 2.36 Å. The Gd(1)-O(6) bond length is 2.58 Å. The Gd(1)-O(7) bond length is 2.48 Å. There is one shorter (2.41 Å) and one longer (2.59 Å) Gd(1)-O(2) bond length. In the second Gd site, Gd(2) is bonded to one O(1), one O(10), one O(5), one O(6), one O(8), and one O(9) atom to form distorted GdO6 pentagonal pyramids that share a cornercorner with one S(3)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The Gd(2)-O(1) bond length is 2.39 Å. The Gd(2)-O(10) bond length is 2.41 Å. The Gd(2)-O(5) bond length is 2.37 Å. The Gd(2)-O(6) bond length is 2.45 Å. The Gd(2)-O(8) bond length is 2.30 Å. The Gd(2)-O(9) bond length is 2.38 Å. C(1) is bonded in a trigonal planar geometry to one H(1), one O(2), and one O(6) atom. The C(1)-H(1) bond length is 0.91 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.27 Å. H(1) is bonded in a single-bond geometry to one C(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Gd(2)O6 pentagonal pyramids. The S(1)-O(4) bond length is 1.47 Å. The S(1)-O(5) bond length is 1.48 Å. The S(1)-O(7) bond length is 1.48 Å. The S(1)-O(8) bond length is 1.48 Å. In the second S site, S(2) is bonded to one O(1), one O(10), one O(12), and one O(3) atom to form SO4 tetrahedra that share corners with two equivalent Gd(2)O6 pentagonal pyramids. The S(2)-O(1) bond length is 1.48 Å. The S(2)-O(10) bond length is 1.49 Å. The S(2)-O(12) bond length is 1.46 Å. The S(2)-O(3) bond length is 1.48 Å. In the third S site, S(3) is bonded to two equivalent O(11) and two equivalent O(9) atoms to form SO4 tetrahedra that share corners with two equivalent Gd(2)O6 pentagonal pyramids. Both S(3)-O(11) bond lengths are 1.48 Å. Both S(3)-O(9) bond lengths are 1.48 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(2) and one S(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Gd(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Gd(2) and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Gd(1), one Gd(2), and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Gd(2) and one S(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one S(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one S(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Gd(1) and one S(2) atom. Linkers: 20 [O]S([O])(=O)=O ,8 [O]C=O. Metal clusters: 16 [Gd]. The MOF has largest included sphere 4.58 A, density 3.25 g/cm3, surface area 1568.18 m2/g, accessible volume 0.11 cm3/g

BUKRUW01_clean

Zn8C24N12H12O11 crystallizes in the cubic P2_13 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(2), one N(3), one N(4), and one O(4) atom to form corner-sharing ZnN3O tetrahedra. The Zn(1)-N(2) bond length is 2.09 Å. The Zn(1)-N(3) bond length is 1.93 Å. The Zn(1)-N(4) bond length is 1.95 Å. The Zn(1)-O(4) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. The Zn(2)-O(1) bond length is 1.92 Å. The Zn(2)-O(3) bond length is 1.77 Å. The Zn(2)-O(5) bond length is 1.93 Å. In the third Zn site, Zn(3) is bonded to three equivalent N(1) and one O(4) atom to form corner-sharing ZnN3O trigonal pyramids. All Zn(3)-N(1) bond lengths are 2.07 Å. The Zn(3)-O(4) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded in a tetrahedral geometry to one O(5) and three equivalent O(2) atoms. The Zn(4)-O(5) bond length is 2.06 Å. All Zn(4)-O(2) bond lengths are 1.95 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3); one N(1); and one H(1,2) atom. The C(1)-C(3) bond length is 1.33 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1,2) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3); one N(2); and one H(1,2) atom. The C(2)-C(3) bond length is 1.33 Å. The C(2)-N(2) bond length is 1.32 Å. The C(2)-H(1,2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(6) atom. The C(3)-C(6) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(3), and one H(3) atom. The C(4)-C(7) bond length is 1.51 Å. The C(4)-N(3) bond length is 1.20 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(4), and one H(4) atom. The C(5)-C(7) bond length is 1.35 Å. The C(5)-N(4) bond length is 1.17 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(3) and one O(1) atom. The C(6)-O(1) bond length is 1.06 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(4), one C(5), and one C(8) atom. The C(7)-C(8) bond length is 1.58 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7), one O(2), and one O(3) atom. The C(8)-O(2) bond length is 1.21 Å. The C(8)-O(3) bond length is 1.17 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(3), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.33 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Zn(1), one C(2), and one N(1) atom. In the third N site, N(3) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(4) atom. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(5) atom. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a tetrahedral geometry to one Zn(3) and three equivalent Zn(1) atoms. In the second O site, O(5) is bonded in a tetrahedral geometry to one Zn(4) and three equivalent Zn(2) atoms. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(6) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(8) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(8) atom. Linkers: 12 [N]=C[C](C=[N])C([O])=O ,12 O=C=C1C=NN=C1. Metal clusters: 32 [Zn]. The MOF has largest included sphere 10.68 A, density 0.95 g/cm3, surface area 3198.93 m2/g, accessible volume 0.66 cm3/g

PEYPAM_SL

ZnH4(C3O2)3 crystallizes in the tetragonal P4_32_12 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(12), one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted ZnO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra and a cornercorner with one C(16)H2O2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. The Zn(1)-O(12) bond length is 2.31 Å. The Zn(1)-O(2) bond length is 2.29 Å. The Zn(1)-O(3) bond length is 1.98 Å. The Zn(1)-O(4) bond length is 1.97 Å. There is one shorter (2.01 Å) and one longer (2.08 Å) Zn(1)-O(1) bond length. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(5), and two equivalent O(9) atoms. Both Zn(2)-O(11) bond lengths are 1.98 Å. Both Zn(2)-O(5) bond lengths are 2.09 Å. Both Zn(2)-O(9) bond lengths are 2.31 Å. In the third Zn site, Zn(3) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(6) atoms to form distorted ZnO6 octahedra that share corners with two equivalent C(12)H2O2 tetrahedra. Both Zn(3)-O(10) bond lengths are 2.31 Å. Both Zn(3)-O(5) bond lengths are 2.01 Å. Both Zn(3)-O(6) bond lengths are 1.97 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(8), one O(1), and one O(12) atom. The C(1)-C(8) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(12) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(2)-C(10) bond length is 1.52 Å. The C(2)-O(3) bond length is 1.22 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(5), one O(11), and one O(6) atom. The C(3)-C(5) bond length is 1.47 Å. The C(3)-O(11) bond length is 1.27 Å. The C(3)-O(6) bond length is 1.21 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one O(7) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-O(7) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(7) atom. The C(5)-C(7) bond length is 1.43 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one O(2) atom. The C(6)-C(8) bond length is 1.40 Å. The C(6)-O(2) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(7)-H(1) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(9) atom. The C(8)-C(9) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(2) atom. The C(9)-H(2) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(2) atom. The C(10)-C(15) bond length is 1.37 Å. The C(10)-C(18) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(13) and one O(10) atom. The C(11)-C(13) bond length is 1.36 Å. The C(11)-O(10) bond length is 1.34 Å. In the twelfth C site, C(12) is bonded to two equivalent H(3,4); one O(10); and one O(8) atom to form CH2O2 tetrahedra that share a cornercorner with one Zn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both C(12)-H(3,4) bond lengths are 0.99 Å. The C(12)-O(10) bond length is 1.42 Å. The C(12)-O(8) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-C(17) bond length is 1.43 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(9) atom. The C(14)-O(5) bond length is 1.28 Å. The C(14)-O(9) bond length is 1.23 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one O(8) atom. The C(15)-O(8) bond length is 1.32 Å. In the sixteenth C site, C(16) is bonded to one H(5), one H(8), one O(2), and one O(7) atom to form CH2O2 tetrahedra that share a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The C(16)-H(5) bond length is 1.14 Å. The C(16)-H(8) bond length is 1.14 Å. The C(16)-O(2) bond length is 1.47 Å. The C(16)-O(7) bond length is 1.52 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(17)-H(6) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(18)-H(7) bond length is 0.95 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(16) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(16), and one C(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Zn(2), one Zn(3), and one C(14) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(16) and one C(4) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one C(12) and one C(15) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Zn(2) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(11), and one C(12) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(3) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Zn(1) and one C(1) atom. Linkers: 16 [O]C(=O)c1ccc(C([O])=O)c2c1OCO2. Metal clusters: 16 [Zn]. The MOF has largest included sphere 6.48 A, density 1.38 g/cm3, surface area 3240.96 m2/g, accessible volume 0.41 cm3/g

DANVEU_clean

LaC6NH2O4CH crystallizes in the cubic Pa-3 space group. The structure consists of twenty-four 02329_fluka molecules inside a LaC6NH2O4 framework. In the LaC6NH2O4 framework, La(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The La(1)-N(1) bond length is 2.67 Å. The La(1)-O(1) bond length is 2.52 Å. The La(1)-O(2) bond length is 2.57 Å. The La(1)-O(3) bond length is 2.49 Å. The La(1)-O(4) bond length is 2.54 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.51 Å. The C(6)-N(1) bond length is 1.35 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.27 Å. The C(7)-O(4) bond length is 1.25 Å. N(1) is bonded in a trigonal planar geometry to one La(1), one C(2), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one La(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(7) atom. Linkers: 24 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 24 [La]. The MOF has largest included sphere 6.54 A, density 1.43 g/cm3, surface area 3216.10 m2/g, accessible volume 0.40 cm3/g

OPOBIF_clean

Zn2C12H9(N3O2)2CH crystallizes in the trigonal R-3 space group. The structure consists of eighteen 02329_fluka molecules inside a Zn2C12H9(N3O2)2 framework. In the Zn2C12H9(N3O2)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted octahedral geometry to one N(2), one N(4), one N(5), one O(1), one O(2), and one O(4) atom. The Zn(1)-N(2) bond length is 2.07 Å. The Zn(1)-N(4) bond length is 2.02 Å. The Zn(1)-N(5) bond length is 2.14 Å. The Zn(1)-O(1) bond length is 2.03 Å. The Zn(1)-O(2) bond length is 2.40 Å. The Zn(1)-O(4) bond length is 2.32 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(6), and one O(3) atom. The Zn(2)-N(1) bond length is 2.03 Å. The Zn(2)-N(3) bond length is 2.03 Å. The Zn(2)-N(6) bond length is 1.99 Å. The Zn(2)-O(3) bond length is 1.92 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.51 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(2) bond length is 1.24 Å. In the seventh C site, C(8) is bonded in a water-like geometry to one C(2) and two equivalent H(5,6) atoms. Both C(8)-H(5,6) bond lengths are 0.97 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(9)-O(3) bond length is 1.27 Å. The C(9)-O(4) bond length is 1.24 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(7) atom. The C(10)-N(2) bond length is 1.31 Å. The C(10)-N(3) bond length is 1.35 Å. The C(10)-H(7) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(8) atom. The C(11)-N(1) bond length is 1.31 Å. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(8) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(9) atom. The C(12)-N(5) bond length is 1.32 Å. The C(12)-N(6) bond length is 1.34 Å. The C(12)-H(9) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(10) atom. The C(13)-N(4) bond length is 1.32 Å. The C(13)-N(6) bond length is 1.34 Å. The C(13)-H(10) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(11), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(10), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(10), and one C(11) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(13), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(12), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), one C(12), and one C(13) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(9) atom. Linkers: 6 [O]C(=O)Cc1ccccc1C([O])=O ,1 [N]1=CN=NC=1 ,11 C1=NN=C[N]1. Metal clusters: 3 O=[C]O[Zn]12([N][N][Zn]3(O[C]=O)([N][N]1)N=N[Zn]O[C]O3)N=N[Zn]O[C]O2. RCSR code: nbo. The MOF has largest included sphere 6.22 A, density 1.69 g/cm3, surface area 3757.39 m2/g, accessible volume 0.22 cm3/g

DOLPIF_clean

EuH6(C7O4)2(CH)2 crystallizes in the triclinic P-1 space group. The structure consists of eight 02329_fluka molecules inside a EuH6(C7O4)2 framework. In the EuH6(C7O4)2 framework, there are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Eu(1)-O(1) bond length is 2.50 Å. The Eu(1)-O(11) bond length is 2.44 Å. The Eu(1)-O(2) bond length is 2.36 Å. The Eu(1)-O(3) bond length is 2.35 Å. The Eu(1)-O(5) bond length is 2.35 Å. The Eu(1)-O(6) bond length is 2.40 Å. The Eu(1)-O(8) bond length is 2.45 Å. The Eu(1)-O(9) bond length is 2.47 Å. In the second Eu site, Eu(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(15), one O(16), one O(4), and one O(7) atom. The Eu(2)-O(10) bond length is 2.50 Å. The Eu(2)-O(12) bond length is 2.34 Å. The Eu(2)-O(13) bond length is 2.37 Å. The Eu(2)-O(14) bond length is 2.46 Å. The Eu(2)-O(15) bond length is 2.47 Å. The Eu(2)-O(16) bond length is 2.34 Å. The Eu(2)-O(4) bond length is 2.38 Å. The Eu(2)-O(7) bond length is 2.49 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(12), and one O(2) atom. The C(1)-C(12) bond length is 1.51 Å. The C(1)-O(12) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(11) atom. The C(2)-C(5) bond length is 1.51 Å. The C(2)-O(1) bond length is 1.24 Å. The C(2)-O(11) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(13), one C(5), and one H(1) atom. The C(3)-C(13) bond length is 1.38 Å. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(14), and one O(7) atom. The C(4)-C(21) bond length is 1.51 Å. The C(4)-O(14) bond length is 1.26 Å. The C(4)-O(7) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(32) atom. The C(5)-C(32) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(15), one C(9), and one H(2) atom. The C(6)-C(15) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(8), and one O(9) atom. The C(7)-C(24) bond length is 1.50 Å. The C(7)-O(8) bond length is 1.27 Å. The C(7)-O(9) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(10), and one O(15) atom. The C(8)-C(15) bond length is 1.50 Å. The C(8)-O(10) bond length is 1.25 Å. The C(8)-O(15) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(6) atom. The C(9)-C(11) bond length is 1.50 Å. The C(9)-C(17) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(10)-C(13) bond length is 1.52 Å. The C(10)-O(3) bond length is 1.24 Å. The C(10)-O(4) bond length is 1.24 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.25 Å. The C(11)-O(6) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(1), one C(20), and one C(30) atom. The C(12)-C(20) bond length is 1.39 Å. The C(12)-C(30) bond length is 1.37 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(3) atom. The C(13)-C(19) bond length is 1.40 Å. In the fourteenth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(6), and one C(8) atom. The C(15)-C(16) bond length is 1.38 Å. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(4) atom. The C(16)-H(4) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(17)-H(5) bond length is 0.93 Å. In the seventeenth C site, C(18) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(29) atom. The C(18)-C(22) bond length is 1.39 Å. The C(18)-C(23) bond length is 1.50 Å. The C(18)-C(29) bond length is 1.40 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(19)-H(6) bond length is 0.93 Å. In the nineteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(12), one C(21), and one H(7) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(7) bond length is 0.93 Å. In the twentieth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(27), and one C(4) atom. The C(21)-C(27) bond length is 1.37 Å. In the twenty-first C site, C(22) is bonded in a distorted single-bond geometry to one C(18), one C(24), and one H(8) atom. The C(22)-C(24) bond length is 1.39 Å. The C(22)-H(8) bond length is 0.93 Å. In the twenty-second C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(13), and one O(16) atom. The C(23)-O(13) bond length is 1.23 Å. The C(23)-O(16) bond length is 1.25 Å. In the twenty-third C site, C(24) is bonded in a trigonal planar geometry to one C(22), one C(25), and one C(7) atom. The C(24)-C(25) bond length is 1.39 Å. In the twenty-fourth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(9) atom. The C(25)-H(9) bond length is 0.93 Å. In the twenty-fifth C site, C(27) is bonded in a distorted single-bond geometry to one C(21) and one H(11) atom. The C(27)-H(11) bond length is 0.93 Å. In the twenty-sixth C site, C(29) is bonded in a distorted single-bond geometry to one C(18) and one H(13) atom. The C(29)-H(13) bond length is 0.93 Å. In the twenty-seventh C site, C(30) is bonded in a distorted single-bond geometry to one C(12) and one H(14) atom. The C(30)-H(14) bond length is 0.93 Å. In the twenty-eighth C site, C(32) is bonded in a distorted single-bond geometry to one C(5) and one H(16) atom. The C(32)-H(16) bond length is 0.93 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(30) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(32) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Eu(1) and one C(10) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(10) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Eu(1) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Eu(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Eu(2) and one C(4) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Eu(1) and one C(7) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(7) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Eu(2) and one C(8) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Eu(1) and one C(2) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Eu(2) and one C(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(23) atom. In the fourteenth O site, O(14) is bonded in an L-shaped geometry to one Eu(2) and one C(4) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Eu(2) and one C(8) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Eu(2) and one C(23) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 4 [Eu]. RCSR code: ant. The MOF has largest included sphere 3.98 A, density 1.62 g/cm3, surface area 3341.88 m2/g, accessible volume 0.28 cm3/g

YUPSIM_clean

Pr2C22H11(NO6)3(CNH3)2 crystallizes in the orthorhombic Pnma space group. The structure consists of eight methylammonium molecules inside a Pr2C22H11(NO6)3 framework. In the Pr2C22H11(NO6)3 framework, Pr(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. The Pr(1)-O(2) bond length is 2.53 Å. The Pr(1)-O(3) bond length is 2.41 Å. The Pr(1)-O(4) bond length is 2.48 Å. The Pr(1)-O(5) bond length is 2.39 Å. The Pr(1)-O(6) bond length is 2.39 Å. The Pr(1)-O(7) bond length is 2.61 Å. The Pr(1)-O(8) bond length is 2.73 Å. There is one shorter (2.47 Å) and one longer (2.88 Å) Pr(1)-O(1) bond length. There are twelve inequivalent C sites. In the first C site, C(12) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(9) atom. Both C(12)-C(2) bond lengths are 1.38 Å. The C(12)-H(9) bond length is 0.93 Å. In the second C site, C(13) is bonded in a trigonal planar geometry to two equivalent C(3) and one N(3) atom. Both C(13)-C(3) bond lengths are 1.36 Å. The C(13)-N(3) bond length is 1.46 Å. In the third C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(3) bond length is 1.28 Å. The C(1)-O(4) bond length is 1.24 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(3) atom. The C(2)-C(3) bond length is 1.40 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(13), one C(2), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-O(1) bond length is 1.27 Å. The C(4)-O(2) bond length is 1.27 Å. In the seventh C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.39 Å. In the eighth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the ninth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(3) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(3) bond length is 0.93 Å. In the tenth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(11) bond length is 1.49 Å. In the eleventh C site, C(10) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the twelfth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.27 Å. The C(11)-O(6) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. The N(1)-O(7) bond length is 1.26 Å. The N(1)-O(8) bond length is 1.23 Å. The N(1)-O(9) bond length is 1.25 Å. In the second N site, N(3) is bonded in a trigonal planar geometry to one C(13) and two equivalent H(5) atoms. Both N(3)-H(5) bond lengths are 0.86 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Pr(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pr(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pr(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Pr(1) and one N(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Pr(1) and one N(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(1) atom. Linkers: 8 [NH3]c1cc(cc(c1)C(=O)[O])C(=O)[O] ,4 Nc1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 [Pr]. The MOF has largest included sphere 5.52 A, density 1.66 g/cm3, surface area 3079.93 m2/g, accessible volume 0.27 cm3/g

QIWCOQ_clean

CuC21H13(NO)4 is gamma nitrogen structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four CuC21H13(NO)4 clusters. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent O(2) atoms. Both Cu(1)-N(1) bond lengths are 1.99 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(1)-C(8) bond length is 1.32 Å. The C(1)-H(5) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(2)-C(4) bond length is 1.58 Å. The C(2)-C(6) bond length is 1.34 Å. The C(2)-C(9) bond length is 1.31 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(3)-C(8) bond length is 1.56 Å. The C(3)-O(1) bond length is 1.21 Å. The C(3)-O(2) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(7) atom. The C(4)-C(10) bond length is 1.37 Å. The C(4)-C(7) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(5)-C(8) bond length is 1.30 Å. The C(5)-H(6) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(2) atom. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(2) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(9)-H(3) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(7) atom. The C(10)-N(1) bond length is 1.32 Å. The C(10)-H(7) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal non-coplanar geometry to two equivalent N(2) and one H(1) atom. Both C(11)-N(2) bond lengths are 1.44 Å. The C(11)-H(1) bond length is 1.00 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(10), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one C(11), one C(7), and one N(1) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(3) atom. Linkers: 2 [O]C(=O)c1ccc(-c2cnn(C(C(n3cc(-c4ccc(C([O])=O)cc4)cn3)n3cc(-c4ccc(C([O])=O)cc4)cn3)n3cc(-c4ccc(C([O])=O)cc4)cn3)c2)cc1. Metal clusters: 4 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 7.91 A, density 0.89 g/cm3, surface area 4259.47 m2/g, accessible volume 0.61 cm3/g

RUFZOJ_clean

Cu11C59H53(N3O4)6(CH)5 crystallizes in the trigonal P3_221 space group. The structure consists of fifteen 02329_fluka molecules inside a Cu11C59H53(N3O4)6 framework. In the Cu11C59H53(N3O4)6 framework, there are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Cu(5), one N(5), one N(7), and one O(12) atom. The Cu(1)-Cu(5) bond length is 0.52 Å. The Cu(1)-N(5) bond length is 1.97 Å. The Cu(1)-N(7) bond length is 1.97 Å. The Cu(1)-O(12) bond length is 1.97 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one N(1), one N(8), one O(1), and one O(2) atom. The Cu(2)-N(1) bond length is 1.96 Å. The Cu(2)-N(8) bond length is 1.97 Å. The Cu(2)-O(1) bond length is 2.02 Å. The Cu(2)-O(2) bond length is 1.94 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one N(2), one N(4), one O(1), and one O(6) atom. The Cu(3)-N(2) bond length is 2.00 Å. The Cu(3)-N(4) bond length is 2.00 Å. The Cu(3)-O(1) bond length is 2.02 Å. The Cu(3)-O(6) bond length is 1.95 Å. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(9), one O(10), and one O(8) atom. The Cu(4)-N(3) bond length is 1.96 Å. The Cu(4)-N(9) bond length is 1.97 Å. The Cu(4)-O(10) bond length is 1.97 Å. The Cu(4)-O(8) bond length is 1.98 Å. In the fifth Cu site, Cu(5) is bonded in a distorted single-bond geometry to one Cu(1), one N(5), and one N(7) atom. The Cu(5)-N(5) bond length is 1.89 Å. The Cu(5)-N(7) bond length is 1.93 Å. In the sixth Cu site, Cu(6) is bonded in a distorted octahedral geometry to two equivalent N(6), two equivalent O(4), and two equivalent O(5) atoms. Both Cu(6)-N(6) bond lengths are 2.01 Å. Both Cu(6)-O(4) bond lengths are 2.22 Å. Both Cu(6)-O(5) bond lengths are 2.26 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal non-coplanar geometry to one C(2), one H(2), one H(3), and one H(4) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-H(2) bond length is 0.96 Å. The C(1)-H(3) bond length is 0.96 Å. The C(1)-H(4) bond length is 0.96 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one N(1), and one N(3) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.37 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(4), one N(2), and one N(3) atom. The C(3)-C(4) bond length is 1.54 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-N(3) bond length is 1.32 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(3), one H(5), one H(6), and one H(7) atom. The C(4)-H(5) bond length is 0.96 Å. The C(4)-H(6) bond length is 0.96 Å. The C(4)-H(7) bond length is 0.96 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(6), one H(10), one H(8), and one H(9) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-H(10) bond length is 0.96 Å. The C(5)-H(8) bond length is 0.96 Å. The C(5)-H(9) bond length is 0.96 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(6)-N(4) bond length is 1.30 Å. The C(6)-N(6) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(8), one N(5), and one N(6) atom. The C(7)-C(8) bond length is 1.47 Å. The C(7)-N(5) bond length is 1.35 Å. The C(7)-N(6) bond length is 1.30 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(7) and three equivalent H(11,12,13) atoms. All C(8)-H(11,12,13) bond lengths are 0.96 Å. In the ninth C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(10), one H(14), one H(15), and one H(16) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-H(14) bond length is 0.96 Å. The C(9)-H(15) bond length is 0.96 Å. The C(9)-H(16) bond length is 0.96 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(7), and one N(9) atom. The C(10)-N(7) bond length is 1.31 Å. The C(10)-N(9) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(8), and one N(9) atom. The C(11)-C(12) bond length is 1.50 Å. The C(11)-N(8) bond length is 1.32 Å. The C(11)-N(9) bond length is 1.32 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(11); one H(18); and two equivalent H(17,19) atoms. The C(12)-H(18) bond length is 0.96 Å. Both C(12)-H(17,19) bond lengths are 0.96 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(2), and one O(3) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-O(2) bond length is 1.26 Å. The C(13)-O(3) bond length is 1.20 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(19) bond length is 1.41 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(14) and one H(20) atom. The C(15)-H(20) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(22) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-H(22) bond length is 0.93 Å. In the seventeenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.33 Å. The C(18)-C(20) bond length is 1.59 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(23) atom. The C(19)-H(23) bond length is 0.93 Å. In the nineteenth C site, C(20) is bonded in a bent 120 degrees geometry to one C(18), one O(4), and one O(5) atom. The C(20)-O(4) bond length is 1.32 Å. The C(20)-O(5) bond length is 1.12 Å. In the twentieth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(6), and one O(7) atom. The C(21)-C(22) bond length is 1.53 Å. The C(21)-O(6) bond length is 1.28 Å. The C(21)-O(7) bond length is 1.24 Å. In the twenty-first C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.35 Å. The C(22)-C(27) bond length is 1.38 Å. In the twenty-second C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(24) atom. The C(23)-H(24) bond length is 0.93 Å. In the twenty-third C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(26) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-H(26) bond length is 0.93 Å. In the twenty-fourth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(28) atom. The C(26)-C(27) bond length is 1.37 Å. The C(26)-C(28) bond length is 1.51 Å. In the twenty-fifth C site, C(27) is bonded in a distorted single-bond geometry to one C(22), one C(26), and one H(27) atom. The C(27)-H(27) bond length is 0.93 Å. In the twenty-sixth C site, C(28) is bonded in a bent 120 degrees geometry to one C(26), one O(8), and one O(9) atom. The C(28)-O(8) bond length is 1.29 Å. The C(28)-O(9) bond length is 1.23 Å. In the twenty-seventh C site, C(29) is bonded in a bent 120 degrees geometry to one C(30), one O(10), and one O(11) atom. The C(29)-C(30) bond length is 1.52 Å. The C(29)-O(10) bond length is 1.30 Å. The C(29)-O(11) bond length is 1.23 Å. In the twenty-eighth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(33) atom. The C(30)-C(31) bond length is 1.35 Å. The C(30)-C(33) bond length is 1.39 Å. In the twenty-ninth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(28) atom. The C(31)-H(28) bond length is 0.93 Å. In the thirtieth C site, C(33) is bonded in a distorted single-bond geometry to two equivalent C(30) and one H(30) atom. The C(33)-H(30) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(3), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(4), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(6), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(5), one C(7), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(6), one C(6), and one C(7) atom. In the seventh N site, N(7) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(5), one C(10), and one N(8) atom. The N(7)-N(8) bond length is 1.36 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(11), and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(4), one C(10), and one C(11) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.87 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(5) atom. In the eleventh H site, H(11,12,13) is bonded in a single-bond geometry to one C(8) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(9) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(9) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(9) atom. In the fifteenth H site, H(17,19) is bonded in a single-bond geometry to one C(12) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(12) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(15) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(17) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(19) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(23) atom. In the twenty-first H site, H(26) is bonded in a single-bond geometry to one C(25) atom. In the twenty-second H site, H(27) is bonded in a single-bond geometry to one C(27) atom. In the twenty-third H site, H(28) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fourth H site, H(30) is bonded in a single-bond geometry to one C(33) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2), one Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(13) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Cu(6) and one C(20) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Cu(6) and one C(20) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(21) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(21) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Cu(4) and one C(28) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(28) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Cu(4) and one C(29) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(29) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Cu(1) atom. Linkers: 3 Cc1nnc(C)n1[Cu](OC(=O)c1cccc(C([O])=O)c1)(OC(=O)c1cccc(C(=O)O[Cu](OC(=O)c2cccc(C([O])=O)c2)(n2c(C)nnc2C)n2c(C)nnc2C)c1)n1c(C)nnc1C ,4 Cc1nnc(C)n1[Cu]12(n3c(C)nnc3C)(O[C](c3cccc(C([O])=O)c3)O1)O[C](c1cccc(C([O])=O)c1)O2. Metal clusters: 6 [O][Cu][Cu]1(O)/N=N\[Cu](O[C]=O)/N=N\[Cu](O[C]=O)/N=N\1. The MOF has largest included sphere 11.51 A, density 0.79 g/cm3, surface area 3945.03 m2/g, accessible volume 0.78 cm3/g

TUBJAD_clean

CuC17N3H11O5(CH)3 crystallizes in the orthorhombic Pna2_1 space group. The structure consists of twelve 02329_fluka molecules inside a CuC17N3H11O5 framework. In the CuC17N3H11O5 framework, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(4), and one O(5) atom. The Cu(1)-N(1) bond length is 2.03 Å. The Cu(1)-N(2) bond length is 2.04 Å. The Cu(1)-O(4) bond length is 1.99 Å. The Cu(1)-O(5) bond length is 1.93 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(1), and one H(7) atom. The C(1)-C(5) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(7) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(2)-N(2) bond length is 1.30 Å. The C(2)-H(13) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(1), and one O(5) atom. The C(3)-C(10) bond length is 1.54 Å. The C(3)-O(1) bond length is 1.21 Å. The C(3)-O(5) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(2), and one H(12) atom. The C(4)-C(18) bond length is 1.44 Å. The C(4)-N(2) bond length is 1.30 Å. The C(4)-H(12) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(17), and one C(6) atom. The C(5)-C(17) bond length is 1.42 Å. The C(5)-C(6) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(3), and one H(5) atom. The C(6)-N(3) bond length is 1.50 Å. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(18) and one H(9) atom. The C(8)-C(18) bond length is 1.39 Å. The C(8)-H(9) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(19) atom. The C(9)-C(11) bond length is 1.42 Å. The C(9)-C(15) bond length is 1.36 Å. The C(9)-C(19) bond length is 1.58 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(15), one C(20), and one C(3) atom. The C(10)-C(15) bond length is 1.38 Å. The C(10)-C(20) bond length is 1.38 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one H(2) atom. The C(11)-H(2) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(14) atom. The C(13)-N(1) bond length is 1.37 Å. The C(13)-H(14) bond length is 0.95 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(3), and one O(2) atom. The C(14)-C(18) bond length is 1.54 Å. The C(14)-N(3) bond length is 1.30 Å. The C(14)-O(2) bond length is 1.24 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one H(11) atom. The C(15)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(17)-H(1) bond length is 0.95 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(14), one C(4), and one C(8) atom. In the sixteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(19)-O(3) bond length is 1.27 Å. The C(19)-O(4) bond length is 1.23 Å. In the seventeenth C site, C(20) is bonded in a distorted single-bond geometry to one C(10) and one H(10) atom. The C(20)-H(10) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(13) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(14), one C(6), and one H(4) atom. The N(3)-H(4) bond length is 0.88 Å. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(17) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(4) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(2) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(13) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(14) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(19) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cu(1) and one C(19) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[C]C(=O)/[NH]=C\C1=CC=CN([CH]1)[Cu](N([CH])[CH])(OC(=O)c1cccc(c1)C(=O)[O])OC(=O)c1cccc(c1)C(=O)[O].[C][C]=[C].[C]N=[C].[C][CH][C].[O][C]=O.[C][C].[C][C].[C][C].[C][N].[C][N].[C]=O.[C]=O.[C]=O.[C]=O.[O][Cu].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[NH] ,1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].O=C(c1cccc(c1)C(=O)[O])O[Cu](N1[CH][C]=CC=C1)(N1[CH][C]=[C]C=C1)OC(=O)c1cccc(c1)C(=O)[O].[C][CH]C(=[C])/C=[NH]\C(=O)[C].[CH]=[C][C]N[C]=O.[C]N=[C].[C]N=[CH].[O][C]=O.[C][C].[C]=O.[C]=O.[C]=O.[C]=[CH].[O][Cu].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH] ,1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].O=C(c1cccc(c1)C(=O)[O])O[Cu](N1[CH][C]=[C]C=C1)(N([CH])[CH])OC(=O)c1cccc(c1)C(=O)[O].[C][CH]C(=[C])/C=[NH]\C(=O)[C].[NH][C][C]=[CH].[C]N=[C].[C]N=[C].[O][C]=O.[C][C].[C]=O.[C]=O.[C]=O.[C]=O.[O][Cu].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH] ,1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[C]C(=O)/[NH]=C\C1=CC=CN([CH]1)[Cu](N([CH])[CH])(OC(=O)c1cccc(c1)C(=O)[O])OC(=O)c1cccc(c1)C(=O)[O].[C]C(=[C])[CH].[C][C]=[C].[C]N=[C].[C]N=[C].[O][C]=O.[C][C].[C][C].[C][C].[C]=O.[C]=O.[C]=O.[C]=O.[O][Cu].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[NH] ,2 O=C(c1cccnc1)/[NH]=C\c1cccnc1. Metal clusters: 2 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 4.85 A, density 1.22 g/cm3, surface area 4904.67 m2/g, accessible volume 0.31 cm3/g

ERUNIQ_clean

Co8C48N8H36O21 crystallizes in the tetragonal P-42_1c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(2), one O(1), one O(2), and one O(3) atom to form corner-sharing CoN2O3 square pyramids. The Co(1)-N(1) bond length is 2.17 Å. The Co(1)-N(2) bond length is 2.15 Å. The Co(1)-O(1) bond length is 2.08 Å. The Co(1)-O(2) bond length is 2.08 Å. The Co(1)-O(3) bond length is 2.08 Å. In the second Co site, Co(2) is bonded to one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form CoO5 square pyramids that share a cornercorner with one Co(2)O5 square pyramid, corners with two equivalent Co(1)N2O3 square pyramids, and edges with two equivalent Co(2)O5 square pyramids. The Co(2)-O(4) bond length is 2.05 Å. The Co(2)-O(5) bond length is 2.10 Å. The Co(2)-O(6) bond length is 2.17 Å. There is one shorter (2.03 Å) and one longer (2.05 Å) Co(2)-O(1) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(1)-N(1) bond length is 1.30 Å. The C(1)-H(2) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(7), one N(1), and one H(3) atom. The C(2)-C(7) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.36 Å. The C(2)-H(3) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(4) atom. The C(3)-C(8) bond length is 1.52 Å. The C(3)-O(2) bond length is 1.26 Å. The C(3)-O(4) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(4)-N(2) bond length is 1.33 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(5)-N(2) bond length is 1.31 Å. The C(5)-H(5) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-H(6) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(11), one C(2), and one H(7) atom. The C(7)-C(11) bond length is 1.38 Å. The C(7)-H(7) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(9) atom. The C(8)-C(10) bond length is 1.33 Å. The C(8)-C(9) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(9)-H(8) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(10)-H(9) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(7) atom. The C(11)-C(12) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(5) atom. The C(12)-O(3) bond length is 1.25 Å. The C(12)-O(5) bond length is 1.26 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(4), and one C(5) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Co(1), two equivalent Co(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(2) and one C(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(2) and one C(12) atom. In the sixth O site, O(6) is bonded in a square co-planar geometry to four equivalent Co(2) atoms. Linkers: 16 [O]C(=O)c1ccncc1. Metal clusters: 1 O[Co]1O[C]O[Co]O[C]O[Co](O)O[C]O[Co]O[C]O[Co@@]2(O)O[C]O[Co]O[C]O[Co@](O)(O[C]O[Co]O[C]O1)O2 ,1 O[Co]1O[C]O[Co]O[C]O[Co](O)O[C]O[Co]O[C]O[Co@]2(O)O[C]O[Co]O[C]O[Co@@](O)(O[C]O[Co]O[C]O1)O2. The MOF has largest included sphere 5.46 A, density 1.37 g/cm3, surface area 3364.96 m2/g, accessible volume 0.29 cm3/g

UYOJOI_clean

Eu2MoC20H10(N3O)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 7-coordinate geometry to one N(1), one N(3), one N(5), one N(6), one N(7), one O(2), and one O(4) atom. The Eu(1)-N(1) bond length is 2.62 Å. The Eu(1)-N(3) bond length is 2.63 Å. The Eu(1)-N(5) bond length is 2.49 Å. The Eu(1)-N(6) bond length is 2.47 Å. The Eu(1)-N(7) bond length is 2.45 Å. The Eu(1)-O(2) bond length is 2.42 Å. The Eu(1)-O(4) bond length is 2.40 Å. In the second Eu site, Eu(2) is bonded in an L-shaped geometry to one O(1) and one O(3) atom. The Eu(2)-O(1) bond length is 2.43 Å. The Eu(2)-O(3) bond length is 2.33 Å. Mo(1) is bonded in a 8-coordinate geometry to one C(13), one C(14), one C(15), one C(16), one C(17), one C(18), one C(19), and one C(20) atom. The Mo(1)-C(13) bond length is 2.14 Å. The Mo(1)-C(14) bond length is 2.14 Å. The Mo(1)-C(15) bond length is 2.13 Å. The Mo(1)-C(16) bond length is 2.15 Å. The Mo(1)-C(17) bond length is 2.14 Å. The Mo(1)-C(18) bond length is 2.17 Å. The Mo(1)-C(19) bond length is 2.15 Å. The Mo(1)-C(20) bond length is 2.17 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.94 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(2) atom. The C(2)-C(5) bond length is 1.49 Å. The C(2)-N(2) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(2) bond length is 0.94 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(6), and one N(1) atom. The C(4)-C(6) bond length is 1.50 Å. The C(4)-N(1) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(3,4,5) atoms. All C(5)-H(3,4,5) bond lengths are 0.97 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.24 Å. The C(6)-O(2) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(3), and one H(6) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(3) bond length is 1.32 Å. The C(7)-H(6) bond length is 0.94 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(11), one C(7), and one N(4) atom. The C(8)-C(11) bond length is 1.49 Å. The C(8)-N(4) bond length is 1.33 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one N(4), and one H(7) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-N(4) bond length is 1.33 Å. The C(9)-H(7) bond length is 0.94 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(12), one C(9), and one N(3) atom. The C(10)-C(12) bond length is 1.48 Å. The C(10)-N(3) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(8), one H(10), one H(8), and one H(9) atom. The C(11)-H(10) bond length is 0.97 Å. The C(11)-H(8) bond length is 0.97 Å. The C(11)-H(9) bond length is 0.97 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.25 Å. The C(12)-O(4) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a distorted linear geometry to one Mo(1) and one N(5) atom. The C(13)-N(5) bond length is 1.14 Å. In the fourteenth C site, C(14) is bonded in a distorted linear geometry to one Mo(1) and one N(6) atom. The C(14)-N(6) bond length is 1.15 Å. In the fifteenth C site, C(15) is bonded in a linear geometry to one Mo(1) and one N(7) atom. The C(15)-N(7) bond length is 1.14 Å. In the sixteenth C site, C(16) is bonded in a linear geometry to one Mo(1) and one N(8) atom. The C(16)-N(8) bond length is 1.14 Å. In the seventeenth C site, C(17) is bonded in a linear geometry to one Mo(1) and one N(9,12) atom. The C(17)-N(9,12) bond length is 1.14 Å. In the eighteenth C site, C(18) is bonded in a linear geometry to one Mo(1) and one N(10) atom. The C(18)-N(10) bond length is 1.14 Å. In the nineteenth C site, C(19) is bonded in a linear geometry to one Mo(1) and one N(11) atom. The C(19)-N(11) bond length is 1.14 Å. In the twentieth C site, C(20) is bonded in a distorted linear geometry to one Mo(1) and one N(9,12) atom. The C(20)-N(9,12) bond length is 1.14 Å. There are eleven inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Eu(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the third N site, N(3) is bonded in a distorted bent 120 degrees geometry to one Eu(1), one C(10), and one C(7) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(8) and one C(9) atom. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(13) atom. In the sixth N site, N(6) is bonded in a distorted linear geometry to one Eu(1) and one C(14) atom. In the seventh N site, N(7) is bonded in a linear geometry to one Eu(1) and one C(15) atom. In the eighth N site, N(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth N site, N(9,12) is bonded in a single-bond geometry to one C(17) atom. In the tenth N site, N(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh N site, N(11) is bonded in a single-bond geometry to one C(19) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3,4,5) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(6) atom. In the second O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(12) atom. In the third O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(12) atom. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(6) atom. Linkers: 8 Cc1cnc(C([O])=O)cn1 ,12 [C]#N. Metal clusters: 8 [Eu] ,4 [Mo]. The MOF has largest included sphere 5.89 A, density 1.49 g/cm3, surface area 3344.79 m2/g, accessible volume 0.29 cm3/g

XAVKIR_clean

Cu2C45N5H27O12 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two Cu2C45N5H27O12 clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one N(3) and four equivalent O(2) atoms. The Cu(1)-N(3) bond length is 2.17 Å. All Cu(1)-O(2) bond lengths are 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(2)-O(1) bond lengths are 1.96 Å. There are twenty inequivalent C sites. In the first C site, C(20) is bonded in a distorted trigonal planar geometry to two equivalent C(18) and one H(12) atom. Both C(20)-C(18) bond lengths are 1.35 Å. The C(20)-H(12) bond length is 0.95 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.27 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.38 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the sixth C site, C(5) is bonded in a distorted single-bond geometry to one N(1) atom. The C(5)-N(1) bond length is 1.51 Å. In the seventh C site, C(6) is bonded in a 2-coordinate geometry to one C(8), one N(1), and one O(3) atom. The C(6)-C(8) bond length is 1.51 Å. The C(6)-N(1) bond length is 1.43 Å. The C(6)-O(3) bond length is 1.23 Å. In the eighth C site, C(7) is bonded in a single-bond geometry to one C(12), one C(8), and one H(4) atom. The C(7)-C(12) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.35 Å. The C(7)-H(4) bond length is 0.95 Å. In the ninth C site, C(8) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.40 Å. In the tenth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(5) bond length is 0.95 Å. In the eleventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(6) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-H(6) bond length is 0.95 Å. In the twelfth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(16) bond length is 1.42 Å. In the thirteenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(7) atom. The C(12)-C(13) bond length is 1.40 Å. In the fourteenth C site, C(13) is bonded in a single-bond geometry to one C(12) and one H(7) atom. The C(13)-H(7) bond length is 0.95 Å. In the fifteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(8) atom. The C(14)-C(15) bond length is 1.35 Å. The C(14)-H(8) bond length is 0.95 Å. In the sixteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one C(16), and one N(2) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-N(2) bond length is 1.58 Å. In the seventeenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one H(9) atom. The C(16)-H(9) bond length is 0.95 Å. In the eighteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(2), and one O(4) atom. The C(17)-C(18) bond length is 1.52 Å. The C(17)-N(2) bond length is 1.41 Å. The C(17)-O(4) bond length is 1.27 Å. In the nineteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.42 Å. In the twentieth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(3), and one H(10) atom. The C(19)-N(3) bond length is 1.35 Å. The C(19)-H(10) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(19) atoms. In the second N site, N(1) is bonded in a distorted water-like geometry to one C(5), one C(6), and two equivalent H(2) atoms. Both N(1)-H(2) bond lengths are 0.92 Å. In the third N site, N(2) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(11) atom. The N(2)-H(11) bond length is 0.88 Å. There are twelve inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a distorted single-bond geometry to one C(16) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one N(2) atom. In the tenth H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the eleventh H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one C(6) atom. In the second O site, O(4) is bonded in a single-bond geometry to one C(17) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 24 O=C(c1cncc(c1)C(=O)Nc1ccc2c(c1)ccc(c2)C(=O)[NH2]c1cc(cc(c1)C(=O)[O])C(=O)[O])Nc1ccc2c(c1)ccc(c2)C(=O)[NH2]c1cc(cc(c1)C(=O)[O])C(=O)[O]. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: rhr. The MOF has largest included sphere 15.63 A, density 0.53 g/cm3, surface area 4433.33 m2/g, accessible volume 1.52 cm3/g

KINPUU_clean

CoC19H15(N3O)2(CH2)4C9H6N is Indium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules, four schembl1705614 molecules, and four CoC19H15(N3O)2 clusters. In each CoC19H15(N3O)2 cluster, Co(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(3), one N(5), one O(1), and one O(2) atom. The Co(1)-N(1) bond length is 2.07 Å. The Co(1)-N(3) bond length is 2.11 Å. The Co(1)-N(5) bond length is 2.11 Å. The Co(1)-O(1) bond length is 2.13 Å. The Co(1)-O(2) bond length is 2.45 Å. There are nineteen inequivalent C sites. In the first C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one N(2) atom. The C(10)-C(11) bond length is 1.42 Å. The C(10)-C(15) bond length is 1.35 Å. The C(10)-N(2) bond length is 1.42 Å. In the second C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(10) atom. The C(11)-H(10) bond length is 0.93 Å. In the third C site, C(9) is bonded in a distorted trigonal planar geometry to one C(8), one N(5), and one H(9) atom. The C(9)-C(8) bond length is 1.38 Å. The C(9)-N(5) bond length is 1.36 Å. The C(9)-H(9) bond length is 0.93 Å. In the fourth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(6) atom. The C(19)-C(18) bond length is 1.39 Å. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(6) bond length is 1.41 Å. In the fifth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(13) atom. The C(15)-H(13) bond length is 0.93 Å. In the sixth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(15,16) atom. The C(18)-H(15,16) bond length is 0.93 Å. In the seventh C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one N(4) atom. The C(25)-C(24) bond length is 1.38 Å. The C(25)-C(26) bond length is 1.38 Å. The C(25)-N(4) bond length is 1.42 Å. In the eighth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(15,16) atom. The C(20)-H(15,16) bond length is 0.93 Å. In the ninth C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(19) atom. The C(24)-H(19) bond length is 0.93 Å. In the tenth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(20) atom. The C(26)-H(20) bond length is 0.93 Å. In the eleventh C site, C(28) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(28)-O(1) bond length is 1.26 Å. The C(28)-O(2) bond length is 1.24 Å. In the twelfth C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one N(2), and one H(2) atom. The C(2)-C(1) bond length is 1.34 Å. The C(2)-N(2) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.93 Å. In the thirteenth C site, C(5) is bonded in a 3-coordinate geometry to one C(4), one N(4), and one H(5) atom. The C(5)-C(4) bond length is 1.32 Å. The C(5)-N(4) bond length is 1.36 Å. The C(5)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the fifteenth C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.29 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.93 Å. In the sixteenth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(3), and one H(4) atom. The C(4)-N(3) bond length is 1.37 Å. The C(4)-H(4) bond length is 0.93 Å. In the seventeenth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(6) atom. The C(6)-N(3) bond length is 1.33 Å. The C(6)-N(4) bond length is 1.33 Å. The C(6)-H(6) bond length is 0.93 Å. In the eighteenth C site, C(7) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(7) atom. The C(7)-N(5) bond length is 1.30 Å. The C(7)-N(6) bond length is 1.34 Å. The C(7)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(6), and one H(8) atom. The C(8)-N(6) bond length is 1.37 Å. The C(8)-H(8) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(6) is bonded in a trigonal planar geometry to one C(19), one C(7), and one C(8) atom. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(3) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1), one C(4), and one C(6) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(25), one C(5), and one C(6) atom. In the fifth N site, N(2) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(3) atom. In the sixth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(7), and one C(9) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(15,16) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Co(1) and one C(28) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Co(1) and one C(28) atom. Linkers: 1 [O]C(=O)CCCCCCCCC([O])=O. Metal clusters: 2 [Co]. The MOF has largest included sphere 5.05 A, density 1.13 g/cm3, surface area 5128.45 m2/g, accessible volume 0.31 cm3/g

LUSZUV_clean

Cu2C8H3SO8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(8) atom. The Cu(1)-O(2) bond length is 1.96 Å. The Cu(1)-O(3) bond length is 1.92 Å. The Cu(1)-O(4) bond length is 1.91 Å. The Cu(1)-O(8) bond length is 2.38 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(6), one O(7), and two equivalent O(2) atoms to form edge-sharing CuO5 square pyramids. The Cu(2)-O(1) bond length is 1.94 Å. The Cu(2)-O(6) bond length is 1.92 Å. The Cu(2)-O(7) bond length is 2.25 Å. There is one shorter (1.96 Å) and one longer (1.98 Å) Cu(2)-O(2) bond length. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(6), one C(7), and one S(1) atom. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.38 Å. The C(1)-S(1) bond length is 1.77 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.50 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-C(6) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(4) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(6) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.25 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one O(5), one O(7), and one O(8) atom. The S(1)-O(5) bond length is 1.42 Å. The S(1)-O(7) bond length is 1.45 Å. The S(1)-O(8) bond length is 1.45 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(5) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cu(1) and one S(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(S([O])([O])[O])c1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 3.94 A, density 1.90 g/cm3, surface area 3018.58 m2/g, accessible volume 0.18 cm3/g

PIZPET_clean_h

YH3(CO)6 crystallizes in the triclinic P1 space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(2), one O(21), one O(24), one O(4), and one O(5) atom. The Y(1)-O(1) bond length is 2.42 Å. The Y(1)-O(2) bond length is 2.47 Å. The Y(1)-O(21) bond length is 2.23 Å. The Y(1)-O(24) bond length is 2.33 Å. The Y(1)-O(4) bond length is 2.36 Å. The Y(1)-O(5) bond length is 2.26 Å. In the second Y site, Y(2) is bonded in a distorted pentagonal pyramidal geometry to one O(10), one O(11), one O(15), one O(18), one O(7), and one O(8) atom. The Y(2)-O(10) bond length is 2.36 Å. The Y(2)-O(11) bond length is 2.26 Å. The Y(2)-O(15) bond length is 2.23 Å. The Y(2)-O(18) bond length is 2.33 Å. The Y(2)-O(7) bond length is 2.42 Å. The Y(2)-O(8) bond length is 2.47 Å. In the third Y site, Y(3,4) is bonded in a distorted pentagonal pyramidal geometry to one O(12), one O(13), one O(14), one O(16), one O(17), and one O(9) atom. The Y(3,4)-O(12) bond length is 2.33 Å. The Y(3,4)-O(13) bond length is 2.42 Å. The Y(3,4)-O(14) bond length is 2.47 Å. The Y(3,4)-O(16) bond length is 2.36 Å. The Y(3,4)-O(17) bond length is 2.26 Å. The Y(3,4)-O(9) bond length is 2.23 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(14), and one H(1) atom. The C(2)-C(14) bond length is 1.33 Å. The C(2)-H(1) bond length is 1.14 Å. In the third C site, C(3,9) is bonded in a distorted bent 120 degrees geometry to one C(4,10); one O(3); and one O(4) atom. The C(3,9)-C(4,10) bond length is 1.47 Å. The C(3,9)-O(3) bond length is 1.25 Å. The C(3,9)-O(4) bond length is 1.27 Å. In the fourth C site, C(4,10) is bonded in a distorted trigonal planar geometry to one C(23); one C(3,9); and one H(2,5) atom. The C(4,10)-C(23) bond length is 1.35 Å. The C(4,10)-H(2,5) bond length is 1.14 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(22), one C(6), and one H(3) atom. The C(5)-C(22) bond length is 1.35 Å. The C(5)-C(6) bond length is 1.49 Å. The C(5)-H(3) bond length is 1.14 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(6)-O(5) bond length is 1.24 Å. The C(6)-O(6) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-O(7) bond length is 1.29 Å. The C(7)-O(8) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(20), one C(7), and one H(4) atom. The C(8)-C(20) bond length is 1.33 Å. The C(8)-H(4) bond length is 1.14 Å. In the ninth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(16), and one H(6) atom. The C(11)-C(12) bond length is 1.49 Å. The C(11)-C(16) bond length is 1.35 Å. The C(11)-H(6) bond length is 1.14 Å. In the tenth C site, C(12) is bonded in a bent 120 degrees geometry to one C(11), one O(11), and one O(12) atom. The C(12)-O(11) bond length is 1.24 Å. The C(12)-O(12) bond length is 1.25 Å. In the eleventh C site, C(13) is bonded in a bent 120 degrees geometry to one C(14), one O(13), and one O(14) atom. The C(13)-C(14) bond length is 1.48 Å. The C(13)-O(13) bond length is 1.29 Å. The C(13)-O(14) bond length is 1.24 Å. In the twelfth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(2), and one H(7) atom. The C(14)-H(7) bond length is 1.14 Å. In the thirteenth C site, C(15,21) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(15), and one O(16) atom. The C(15,21)-C(16) bond length is 1.47 Å. The C(15,21)-O(15) bond length is 1.25 Å. The C(15,21)-O(16) bond length is 1.27 Å. In the fourteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(11); one C(15,21); and one H(8,11) atom. The C(16)-H(8,11) bond length is 1.14 Å. In the fifteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(18,24); one C(4,10); and one H(9,12) atom. The C(17)-C(18,24) bond length is 1.49 Å. The C(17)-C(4,10) bond length is 1.35 Å. The C(17)-H(9,12) bond length is 1.14 Å. In the sixteenth C site, C(18,24) is bonded in a bent 120 degrees geometry to one C(17), one O(17), and one O(18) atom. The C(18,24)-O(17) bond length is 1.24 Å. The C(18,24)-O(18) bond length is 1.25 Å. In the seventeenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(20), one O(19), and one O(20) atom. The C(19)-C(20) bond length is 1.48 Å. The C(19)-O(19) bond length is 1.29 Å. The C(19)-O(20) bond length is 1.24 Å. In the eighteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(8), and one H(10) atom. The C(20)-H(10) bond length is 1.14 Å. In the nineteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(15,21); one C(5); and one H(8,11) atom. The C(22)-C(15,21) bond length is 1.47 Å. The C(22)-H(8,11) bond length is 1.14 Å. In the twentieth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(18,24); one C(4,10); and one H(9,12) atom. The C(23)-C(18,24) bond length is 1.49 Å. The C(23)-H(9,12) bond length is 1.14 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2,5) is bonded in a single-bond geometry to one C(4,10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(8,11) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(9,12) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(20) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Y(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Y(1) and one C(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Y(3,4) and one C(3,9) atom. The O(3)-Y(3,4) bond length is 2.23 Å. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Y(1) and one C(3,9) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Y(3,4) and one C(6) atom. The O(6)-Y(3,4) bond length is 2.33 Å. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Y(2) and one C(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Y(2) and one C(7) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Y(3,4) and one C(3,9) atom. The O(9)-C(3,9) bond length is 1.25 Å. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Y(2) and one C(3,9) atom. The O(10)-C(3,9) bond length is 1.27 Å. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one C(12) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Y(3,4) and one C(12) atom. In the thirteenth O site, O(13) is bonded in a distorted L-shaped geometry to one Y(3,4) and one C(13) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Y(3,4) and one C(13) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Y(2) and one C(15,21) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Y(3,4) and one C(15,21) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Y(3,4) and one C(18,24) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one C(18,24) atom. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one Y(3,4) and one C(19) atom. The O(19)-Y(3,4) bond length is 2.42 Å. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Y(3,4) and one C(19) atom. The O(20)-Y(3,4) bond length is 2.47 Å. In the twenty-first O site, O(21) is bonded in a linear geometry to one Y(1) and one C(15,21) atom. The O(21)-C(15,21) bond length is 1.25 Å. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Y(3,4) and one C(15,21) atom. The O(22)-Y(3,4) bond length is 2.36 Å. The O(22)-C(15,21) bond length is 1.27 Å. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Y(3,4) and one C(18,24) atom. The O(23)-Y(3,4) bond length is 2.26 Å. The O(23)-C(18,24) bond length is 1.24 Å. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(18,24) atom. The O(24)-C(18,24) bond length is 1.25 Å. Linkers: 6 [O]C(=O)/C=C/C([O])=O. Metal clusters: 4 [Y]. The MOF has largest included sphere 5.01 A, density 1.31 g/cm3, surface area 3444.07 m2/g, accessible volume 0.34 cm3/g

HIYGIH_clean

Cu3C30H12(N5O6)2 is Copper structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Cu3C30H12(N5O6)2 clusters. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(11) and two equivalent O(2) atoms. Both Cu(1)-O(11) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(6), one O(7), and one O(8) atom. The Cu(2)-O(1) bond length is 1.94 Å. The Cu(2)-O(6) bond length is 1.97 Å. The Cu(2)-O(7) bond length is 1.96 Å. The Cu(2)-O(8) bond length is 1.93 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(3), one O(5), and one O(9) atom. The Cu(3)-O(12) bond length is 1.99 Å. The Cu(3)-O(3) bond length is 1.95 Å. The Cu(3)-O(5) bond length is 1.96 Å. The Cu(3)-O(9) bond length is 1.96 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to two equivalent O(10) and two equivalent O(4) atoms. Both Cu(4)-O(10) bond lengths are 1.97 Å. Both Cu(4)-O(4) bond lengths are 1.91 Å. There are thirty inequivalent C sites. In the first C site, C(13) is bonded in a distorted single-bond geometry to one C(15), one C(2), and one H(10) atom. The C(13)-C(15) bond length is 1.38 Å. The C(13)-C(2) bond length is 1.41 Å. The C(13)-H(10) bond length is 0.93 Å. In the second C site, C(15) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(13) atom. The C(15)-C(1) bond length is 1.51 Å. The C(15)-C(11) bond length is 1.38 Å. In the third C site, C(14) is bonded in a bent 120 degrees geometry to one C(17), one O(1), and one O(3) atom. The C(14)-C(17) bond length is 1.49 Å. The C(14)-O(1) bond length is 1.26 Å. The C(14)-O(3) bond length is 1.28 Å. In the fourth C site, C(16) is bonded in a single-bond geometry to one N(2) atom. The C(16)-N(2) bond length is 1.41 Å. In the fifth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(3), and one C(9) atom. The C(17)-C(3) bond length is 1.36 Å. The C(17)-C(9) bond length is 1.35 Å. In the sixth C site, C(18) is bonded in a distorted single-bond geometry to one C(30) and one H(4) atom. The C(18)-C(30) bond length is 1.36 Å. The C(18)-H(4) bond length is 0.93 Å. In the seventh C site, C(19) is bonded in a bent 120 degrees geometry to one C(20), one O(6), and one O(9) atom. The C(19)-C(20) bond length is 1.51 Å. The C(19)-O(6) bond length is 1.30 Å. The C(19)-O(9) bond length is 1.25 Å. In the eighth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(26), and one C(3) atom. The C(20)-C(26) bond length is 1.38 Å. The C(20)-C(3) bond length is 1.33 Å. In the ninth C site, C(21) is bonded in a trigonal planar geometry to one N(3), one N(6), and one N(8) atom. The C(21)-N(3) bond length is 1.30 Å. The C(21)-N(6) bond length is 1.40 Å. The C(21)-N(8) bond length is 1.39 Å. In the tenth C site, C(22) is bonded in a distorted single-bond geometry to one C(30), one C(7), and one H(6) atom. The C(22)-C(30) bond length is 1.40 Å. The C(22)-C(7) bond length is 1.34 Å. The C(22)-H(6) bond length is 0.93 Å. In the eleventh C site, C(23) is bonded in a trigonal planar geometry to one N(1), one N(4), and one N(9) atom. The C(23)-N(1) bond length is 1.39 Å. The C(23)-N(4) bond length is 1.33 Å. The C(23)-N(9) bond length is 1.35 Å. In the twelfth C site, C(24) is bonded in a trigonal planar geometry to one N(1), one N(5), and one N(7) atom. The C(24)-N(1) bond length is 1.32 Å. The C(24)-N(5) bond length is 1.31 Å. The C(24)-N(7) bond length is 1.40 Å. In the thirteenth C site, C(25) is bonded in a trigonal planar geometry to one N(7), one N(8), and one N(9) atom. The C(25)-N(7) bond length is 1.43 Å. The C(25)-N(8) bond length is 1.29 Å. The C(25)-N(9) bond length is 1.26 Å. In the fourteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(20) and one H(12) atom. The C(26)-H(12) bond length is 0.93 Å. In the fifteenth C site, C(27) is bonded in a bent 120 degrees geometry to one C(7), one O(12), and one O(8) atom. The C(27)-C(7) bond length is 1.51 Å. The C(27)-O(12) bond length is 1.33 Å. The C(27)-O(8) bond length is 1.17 Å. In the sixteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(28)-C(7) bond length is 1.38 Å. The C(28)-H(3) bond length is 0.93 Å. In the seventeenth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(11), one C(5), and one N(3) atom. The C(29)-C(11) bond length is 1.38 Å. The C(29)-C(5) bond length is 1.38 Å. The C(29)-N(3) bond length is 1.35 Å. In the eighteenth C site, C(30) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(4) atom. The C(30)-C(4) bond length is 1.50 Å. In the nineteenth C site, C(1) is bonded in a bent 120 degrees geometry to one C(15), one O(5), and one O(7) atom. The C(1)-O(5) bond length is 1.31 Å. The C(1)-O(7) bond length is 1.22 Å. In the twentieth C site, C(2) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(8) atom. The C(2)-C(5) bond length is 1.42 Å. The C(2)-C(8) bond length is 1.46 Å. In the twenty-first C site, C(3) is bonded in a distorted single-bond geometry to one C(17), one C(20), and one H(9) atom. The C(3)-H(9) bond length is 0.93 Å. In the twenty-second C site, C(4) is bonded in a bent 120 degrees geometry to one C(30), one O(10), and one O(11) atom. The C(4)-O(10) bond length is 1.23 Å. The C(4)-O(11) bond length is 1.25 Å. In the twenty-third C site, C(5) is bonded in a single-bond geometry to one C(2), one C(29), and one H(8) atom. The C(5)-H(8) bond length is 0.93 Å. In the twenty-fourth C site, C(6) is bonded in a trigonal planar geometry to one N(10), one N(6), and one N(7) atom. The C(6)-N(10) bond length is 1.29 Å. The C(6)-N(6) bond length is 1.27 Å. The C(6)-N(7) bond length is 1.47 Å. In the twenty-fifth C site, C(7) is bonded in a trigonal planar geometry to one C(22), one C(27), and one C(28) atom. In the twenty-sixth C site, C(8) is bonded in a bent 120 degrees geometry to one C(2), one O(2), and one O(4) atom. The C(8)-O(2) bond length is 1.31 Å. The C(8)-O(4) bond length is 1.24 Å. In the twenty-seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(17) and one H(2) atom. The C(9)-H(2) bond length is 0.93 Å. In the twenty-eighth C site, C(10) is bonded in a distorted single-bond geometry to one N(4) atom. The C(10)-N(4) bond length is 1.43 Å. In the twenty-ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(15), one C(29), and one H(7) atom. The C(11)-H(7) bond length is 0.93 Å. In the thirtieth C site, C(12) is bonded in a trigonal planar geometry to one N(10), one N(2), and one N(5) atom. The C(12)-N(10) bond length is 1.39 Å. The C(12)-N(2) bond length is 1.35 Å. The C(12)-N(5) bond length is 1.41 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(23) and one C(24) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(12), one C(16), and one H(5) atom. The N(2)-H(5) bond length is 0.86 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(21), one C(29), and one H(1) atom. The N(3)-H(1) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(23), and one H(11) atom. The N(4)-H(11) bond length is 0.86 Å. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(24) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(21) and one C(6) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one C(24), one C(25), and one C(6) atom. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one C(21) and one C(25) atom. In the ninth N site, N(9) is bonded in a bent 120 degrees geometry to one C(23) and one C(25) atom. In the tenth N site, N(10) is bonded in a bent 120 degrees geometry to one C(12) and one C(6) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(3) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(26) atom. There are twelve inequivalent O sites. In the first O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(4) atom. In the second O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the third O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(27) atom. In the fourth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(27) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(3) and one C(1) atom. In the sixth O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the seventh O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(8) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(19) atom. In the ninth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(14) atom. In the tenth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(14) atom. In the eleventh O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(19) atom. In the twelfth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(8) atom. Linkers: 1 [O]C(=O)c1cc(NC2=NC3=NC(=[N]=C4N3C(=[N]=C([N]4)Nc3cc(cc(c3)C(=O)[O])C(=O)[O])[N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O] ,2 [O]C(=O)c1cc(NC2=NC3=[N]=C([N]C4=[N]=C([N]C(=N2)N34)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O] ,1 [O]C(=O)c1cc(NC2=NC3=[N]=C([N]C4=[N]=C(N=C([N]2)N34)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O] ,1 [O]C(=O)c1cc(NC2=NC3=[N]=C([N]C4=NC(=[N]=C([N]2)N34)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O] ,1 [O]C(=O)c1cc(NC2=NC3=NC(=[N]=C4N3C(=NC(=N4)Nc3cc(cc(c3)C(=O)[O])C(=O)[O])[N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O] ,1 [O]C(=O)c1cc(NC2=NC3=[N]=C(N=C4N3C(=[N]=C(Nc3cc(cc(c3)C(=O)[O])C(=O)[O])[N]4)[N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O] ,1 [O]C(=O)c1cc(cc(c1)C(=O)[O])NC1=[N]=C2N3C(=[N]=C(Nc4cc(cc(c4)C(=O)[O])C(=O)[O])[N]C3=[N]=C([N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])[N]1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 17.07 A, density 0.73 g/cm3, surface area 3565.40 m2/g, accessible volume 1.03 cm3/g

OZULAY_clean

MnC4HO3 crystallizes in the trigonal R-3 space group. Mn(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing MnO5 square pyramids. The Mn(1)-O(1) bond length is 2.17 Å. There is one shorter (2.15 Å) and one longer (2.27 Å) Mn(1)-O(2) bond length. There is one shorter (2.14 Å) and one longer (2.16 Å) Mn(1)-O(3) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-O(1) bond length is 1.33 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one O(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-O(3) bond length is 1.35 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one H(1) atom. The C(4)-H(1) bond length is 1.05 Å. H(1) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one C(3) atom. Linkers: 9 [O]C(=O)c1cc([O])c(C([O])=O)cc1[O]. Metal clusters: 18 [Mn]. The MOF has largest included sphere 11.76 A, density 1.07 g/cm3, surface area 2693.24 m2/g, accessible volume 0.66 cm3/g

XAQTEO01_clean

CoPO4 crystallizes in the monoclinic P2_1 space group. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(17), one O(6), and one O(9) atom to form CoO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The Co(1)-O(11) bond length is 1.88 Å. The Co(1)-O(17) bond length is 1.81 Å. The Co(1)-O(6) bond length is 1.88 Å. The Co(1)-O(9) bond length is 1.88 Å. In the second Co site, Co(2) is bonded to one O(1), one O(16), one O(18), and one O(4) atom to form CoO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Co(2)-O(1) bond length is 1.94 Å. The Co(2)-O(16) bond length is 1.92 Å. The Co(2)-O(18) bond length is 1.86 Å. The Co(2)-O(4) bond length is 1.92 Å. In the third Co site, Co(3) is bonded to one O(14), one O(15), one O(19), and one O(20) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Co(3)-O(14) bond length is 1.87 Å. The Co(3)-O(15) bond length is 1.89 Å. The Co(3)-O(19) bond length is 1.82 Å. The Co(3)-O(20) bond length is 1.89 Å. In the fourth Co site, Co(4) is bonded to one O(10), one O(3), one O(5), and one O(7) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Co(4)-O(10) bond length is 1.89 Å. The Co(4)-O(3) bond length is 1.88 Å. The Co(4)-O(5) bond length is 1.91 Å. The Co(4)-O(7) bond length is 1.92 Å. In the fifth Co site, Co(5) is bonded to one O(12), one O(13), one O(2), and one O(8) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Co(5)-O(12) bond length is 1.99 Å. The Co(5)-O(13) bond length is 1.95 Å. The Co(5)-O(2) bond length is 1.97 Å. The Co(5)-O(8) bond length is 1.97 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(15), one O(19), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(4)O4 tetrahedra, a cornercorner with one Co(5)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The P(1)-O(10) bond length is 1.54 Å. The P(1)-O(15) bond length is 1.52 Å. The P(1)-O(19) bond length is 1.50 Å. The P(1)-O(8) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(12), one O(20), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O4 tetrahedra, a cornercorner with one Co(5)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The P(2)-O(12) bond length is 1.51 Å. The P(2)-O(20) bond length is 1.52 Å. The P(2)-O(3) bond length is 1.49 Å. The P(2)-O(5) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(13), one O(16), one O(18), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one Co(5)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The P(3)-O(13) bond length is 1.50 Å. The P(3)-O(16) bond length is 1.51 Å. The P(3)-O(18) bond length is 1.48 Å. The P(3)-O(6) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(14), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one Co(2)O4 tetrahedra, a cornercorner with one Co(3)O4 tetrahedra, and a cornercorner with one Co(4)O4 tetrahedra. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(4) bond length is 1.55 Å. The P(4)-O(7) bond length is 1.51 Å. The P(4)-O(9) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(17), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra, a cornercorner with one Co(5)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The P(5)-O(1) bond length is 1.52 Å. The P(5)-O(11) bond length is 1.52 Å. The P(5)-O(17) bond length is 1.52 Å. The P(5)-O(2) bond length is 1.49 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one P(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(5) and one P(5) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(4) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(2) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(5) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(4) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Co(1) and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(5) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Co(5) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Co(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Co(1) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Co(3) and one P(1) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Co(3) and one P(2) atom. Linkers: 10 [O]P([O])([O])=O. Metal clusters: 10 [Co]. The MOF has largest included sphere 4.59 A, density 1.99 g/cm3, surface area 2203.79 m2/g, accessible volume 0.21 cm3/g

UNADIX_clean

Zn3H4(C5O4)4 crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(10), one O(11), one O(8), and one O(9) atom. The Zn(1)-O(10) bond length is 1.93 Å. The Zn(1)-O(11) bond length is 1.96 Å. The Zn(1)-O(8) bond length is 1.93 Å. The Zn(1)-O(9) bond length is 1.90 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(1), one O(13), one O(4), and one O(5) atom. The Zn(2)-O(1) bond length is 1.94 Å. The Zn(2)-O(13) bond length is 1.99 Å. The Zn(2)-O(4) bond length is 1.92 Å. The Zn(2)-O(5) bond length is 1.91 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one O(12), one O(14), one O(2), and one O(7) atom. The Zn(3)-O(12) bond length is 1.94 Å. The Zn(3)-O(14) bond length is 1.78 Å. The Zn(3)-O(2) bond length is 1.96 Å. The Zn(3)-O(7) bond length is 1.93 Å. There are twenty inequivalent C sites. In the first C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(1), and one O(2) atom. The C(17)-C(12) bond length is 1.52 Å. The C(17)-O(1) bond length is 1.25 Å. The C(17)-O(2) bond length is 1.21 Å. In the second C site, C(18) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(9) atom. The C(18)-C(10) bond length is 1.39 Å. The C(18)-C(19) bond length is 1.50 Å. The C(18)-C(9) bond length is 1.39 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(11), and one O(12) atom. The C(19)-O(11) bond length is 1.28 Å. The C(19)-O(12) bond length is 1.22 Å. In the fourth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(13), and one O(14) atom. The C(20)-C(16) bond length is 1.51 Å. The C(20)-O(13) bond length is 1.12 Å. The C(20)-O(14) bond length is 1.27 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(16), and one O(9) atom. The C(1)-C(15) bond length is 1.53 Å. The C(1)-O(16) bond length is 1.19 Å. The C(1)-O(9) bond length is 1.17 Å. In the sixth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(7), and one O(8) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(7) bond length is 1.26 Å. The C(2)-O(8) bond length is 1.26 Å. In the seventh C site, C(3) is bonded in a distorted single-bond geometry to one C(15), one C(4), and one H(1) atom. The C(3)-C(15) bond length is 1.41 Å. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(1) bond length is 0.93 Å. In the eighth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.39 Å. In the ninth C site, C(5) is bonded in a trigonal planar geometry to one C(14), one C(4), and one C(6) atom. The C(5)-C(14) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.51 Å. In the tenth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(6)-O(5) bond length is 1.25 Å. The C(6)-O(6) bond length is 1.23 Å. In the eleventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(7)-C(10) bond length is 1.42 Å. The C(7)-C(12) bond length is 1.38 Å. The C(7)-C(8) bond length is 1.52 Å. In the twelfth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(10), and one O(15) atom. The C(8)-O(10) bond length is 1.25 Å. The C(8)-O(15) bond length is 1.23 Å. In the thirteenth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(18) atom. The C(9)-C(11) bond length is 1.39 Å. The C(9)-C(13) bond length is 1.50 Å. In the fourteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(18), one C(7), and one H(2) atom. The C(10)-H(2) bond length is 0.93 Å. In the fifteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one H(3) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(3) bond length is 0.93 Å. In the sixteenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(7) atom. In the seventeenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(13)-O(3) bond length is 1.24 Å. The C(13)-O(4) bond length is 1.26 Å. In the eighteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(16), one C(5), and one H(4) atom. The C(14)-C(16) bond length is 1.39 Å. The C(14)-H(4) bond length is 0.93 Å. In the nineteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(1), one C(16), and one C(3) atom. The C(15)-C(16) bond length is 1.36 Å. In the twentieth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(14), one C(15), and one C(20) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(14) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(17) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(17) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(13) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(19) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(19) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(20) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(20) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(8) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(1) atom. Linkers: 7 [O][C]c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O ,15 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1[C]=O ,10 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 16 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O2. The MOF has largest included sphere 6.77 A, density 1.24 g/cm3, surface area 3383.07 m2/g, accessible volume 0.49 cm3/g

IBURAZ_clean

Zn2P3(HO7)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The Zn(1)-O(5) bond length is 1.95 Å. The Zn(1)-O(6) bond length is 1.96 Å. The Zn(1)-O(7) bond length is 1.95 Å. The Zn(1)-O(8) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Zn(2)-O(1) bond length is 1.92 Å. The Zn(2)-O(2) bond length is 1.93 Å. The Zn(2)-O(3) bond length is 1.92 Å. The Zn(2)-O(4) bond length is 1.98 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.51 Å. In the third P site, P(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(8) atom. The P(3)-O(11) bond length is 1.61 Å. The P(3)-O(12) bond length is 1.57 Å. The P(3)-O(13) bond length is 1.42 Å. The P(3)-O(14) bond length is 1.63 Å. The P(3)-O(3) bond length is 1.50 Å. The P(3)-O(8) bond length is 1.50 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. The H(1)-O(9) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. The H(2)-O(10) bond length is 0.82 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one P(2) and one H(2) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one P(3) and one O(13) atom. The O(11)-O(13) bond length is 0.91 Å. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one P(3) and one O(14) atom. The O(12)-O(14) bond length is 1.20 Å. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one P(3) and one O(11) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one P(3) and one O(12) atom. Linkers: 2 [O].[O]OP([O])O[O] ,2 [O]OP([O])(=O)O[O] ,8 [O]P([O])(=O)O. Metal clusters: 8 [Zn]. The MOF has largest included sphere 4.89 A, density 1.89 g/cm3, surface area 2865.66 m2/g, accessible volume 0.26 cm3/g

ULOKAJ_clean

ZnC16N5H10I2Zn2C20N7H14I4 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Zn2C20N7H14I4 clusters and eight ZnC16N5H10I2 clusters. In each Zn2C20N7H14I4 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(1), one N(3), one I(1), and one I(3) atom. The Zn(2)-N(1) bond length is 2.07 Å. The Zn(2)-N(3) bond length is 2.07 Å. The Zn(2)-I(1) bond length is 2.54 Å. The Zn(2)-I(3) bond length is 2.56 Å. In the second Zn site, Zn(3) is bonded in a distorted tetrahedral geometry to one N(2), one N(5), one I(5), and one I(6) atom. The Zn(3)-N(2) bond length is 2.06 Å. The Zn(3)-N(5) bond length is 2.06 Å. The Zn(3)-I(5) bond length is 2.54 Å. The Zn(3)-I(6) bond length is 2.54 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(33), and one C(4) atom. The C(1)-C(11) bond length is 1.39 Å. The C(1)-C(33) bond length is 1.37 Å. The C(1)-C(4) bond length is 1.48 Å. In the second C site, C(3) is bonded in a distorted trigonal planar geometry to one C(22), one N(2), and one H(1) atom. The C(3)-C(22) bond length is 1.38 Å. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(1) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one N(4), and one N(8) atom. The C(4)-N(4) bond length is 1.32 Å. The C(4)-N(8) bond length is 1.34 Å. In the fourth C site, C(7) is bonded in a trigonal planar geometry to one C(13), one C(20), and one C(22) atom. The C(7)-C(13) bond length is 1.38 Å. The C(7)-C(20) bond length is 1.49 Å. The C(7)-C(22) bond length is 1.39 Å. In the fifth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(2) atom. The C(9)-N(3) bond length is 1.33 Å. The C(9)-H(2) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(1) and one H(3) atom. The C(11)-H(3) bond length is 0.93 Å. In the seventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(26), one C(7), and one H(4) atom. The C(13)-C(26) bond length is 1.37 Å. The C(13)-H(4) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a trigonal planar geometry to one C(21), one N(12), and one N(4) atom. The C(14)-C(21) bond length is 1.49 Å. The C(14)-N(12) bond length is 1.33 Å. The C(14)-N(4) bond length is 1.33 Å. In the ninth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(6) atom. The C(16)-N(5) bond length is 1.32 Å. The C(16)-H(6) bond length is 0.93 Å. In the tenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(21), one C(35), and one H(7) atom. The C(17)-C(21) bond length is 1.38 Å. The C(17)-C(35) bond length is 1.39 Å. The C(17)-H(7) bond length is 0.93 Å. In the eleventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(19)-N(3) bond length is 1.34 Å. The C(19)-H(9) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(7), one N(12), and one N(8) atom. The C(20)-N(12) bond length is 1.34 Å. The C(20)-N(8) bond length is 1.33 Å. In the thirteenth C site, C(21) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(27) atom. The C(21)-C(27) bond length is 1.38 Å. In the fourteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(10) atom. The C(22)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(24)-N(1) bond length is 1.35 Å. The C(24)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(2), and one H(14) atom. The C(26)-N(2) bond length is 1.34 Å. The C(26)-H(14) bond length is 0.93 Å. In the seventeenth C site, C(27) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(27)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(19) atom. The C(31)-N(5) bond length is 1.34 Å. The C(31)-H(19) bond length is 0.93 Å. In the nineteenth C site, C(33) is bonded in a distorted single-bond geometry to one C(1) and one H(21) atom. The C(33)-H(21) bond length is 0.93 Å. In the twentieth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(1), and one H(23) atom. The C(35)-N(1) bond length is 1.32 Å. The C(35)-H(23) bond length is 0.93 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(24), and one C(35) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(26), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(19), and one C(9) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Zn(3), one C(16), and one C(31) atom. In the fifth N site, N(4) is bonded in a distorted bent 120 degrees geometry to one C(14) and one C(4) atom. In the sixth N site, N(8) is bonded in a bent 120 degrees geometry to one C(20) and one C(4) atom. In the seventh N site, N(12) is bonded in a bent 120 degrees geometry to one C(14) and one C(20) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(2) atom. In the second I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the third I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the fourth I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. In each ZnC16N5H10I2 cluster, Zn(1) is bonded in a distorted tetrahedral geometry to one N(11), one N(6), one I(2), and one I(4) atom. The Zn(1)-N(11) bond length is 2.06 Å. The Zn(1)-N(6) bond length is 2.08 Å. The Zn(1)-I(2) bond length is 2.54 Å. The Zn(1)-I(4) bond length is 2.53 Å. There are sixteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(12), one N(10), and one N(7) atom. The C(2)-C(12) bond length is 1.47 Å. The C(2)-N(10) bond length is 1.33 Å. The C(2)-N(7) bond length is 1.34 Å. In the second C site, C(5) is bonded in a distorted trigonal planar geometry to one C(10), one N(10), and one N(9) atom. The C(5)-C(10) bond length is 1.49 Å. The C(5)-N(10) bond length is 1.33 Å. The C(5)-N(9) bond length is 1.34 Å. In the third C site, C(6) is bonded in a trigonal planar geometry to one C(23), one C(30), and one C(8) atom. The C(6)-C(23) bond length is 1.39 Å. The C(6)-C(30) bond length is 1.38 Å. The C(6)-C(8) bond length is 1.48 Å. In the fourth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(7), and one N(9) atom. The C(8)-N(7) bond length is 1.34 Å. The C(8)-N(9) bond length is 1.34 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one C(15), one C(28), and one C(5) atom. The C(10)-C(15) bond length is 1.39 Å. The C(10)-C(28) bond length is 1.36 Å. In the sixth C site, C(12) is bonded in a trigonal planar geometry to one C(2), one C(32), and one C(36) atom. The C(12)-C(32) bond length is 1.39 Å. The C(12)-C(36) bond length is 1.40 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(15)-H(5) bond length is 0.93 Å. In the eighth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(8) atom. The C(18)-N(11) bond length is 1.33 Å. The C(18)-H(8) bond length is 0.93 Å. In the ninth C site, C(23) is bonded in a distorted single-bond geometry to one C(6) and one H(11,18) atom. The C(23)-H(11,18) bond length is 0.93 Å. In the tenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(13) atom. The C(25)-N(6) bond length is 1.32 Å. The C(25)-H(13) bond length is 0.93 Å. In the eleventh C site, C(28) is bonded in a distorted trigonal planar geometry to one C(10), one C(29), and one H(16) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(16) bond length is 0.93 Å. In the twelfth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(11), and one H(17) atom. The C(29)-N(11) bond length is 1.35 Å. The C(29)-H(17) bond length is 0.93 Å. In the thirteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(6) and one H(11,18) atom. The C(30)-H(11,18) bond length is 0.93 Å. In the fourteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(12) and one H(20,24) atom. The C(32)-H(20,24) bond length is 0.93 Å. In the fifteenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(22) atom. The C(34)-N(6) bond length is 1.33 Å. The C(34)-H(22) bond length is 0.93 Å. In the sixteenth C site, C(36) is bonded in a distorted single-bond geometry to one C(12) and one H(20,24) atom. The C(36)-H(20,24) bond length is 0.93 Å. There are five inequivalent N sites. In the first N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(25), and one C(34) atom. In the second N site, N(7) is bonded in a bent 120 degrees geometry to one C(2) and one C(8) atom. In the third N site, N(9) is bonded in a bent 120 degrees geometry to one C(5) and one C(8) atom. In the fourth N site, N(10) is bonded in a bent 120 degrees geometry to one C(2) and one C(5) atom. In the fifth N site, N(11) is bonded in a trigonal planar geometry to one Zn(1), one C(18), and one C(29) atom. There are eight inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(15) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the third H site, H(11,18) is bonded in a single-bond geometry to one C(23) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the sixth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the seventh H site, H(20,24) is bonded in a single-bond geometry to one C(32) atom. In the eighth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. There are two inequivalent I sites. In the first I site, I(4) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.77 A, density 1.30 g/cm3, surface area 3320.60 m2/g, accessible volume 0.42 cm3/g

YARGAB_clean

Zn3C36H12O13(CH)12 crystallizes in the trigonal P-31c space group. The structure consists of twenty-four 02329_fluka molecules inside a Zn3C36H12O13 framework. In the Zn3C36H12O13 framework, Zn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZnO5 square pyramids. The Zn(1)-O(3) bond length is 2.00 Å. Both Zn(1)-O(1) bond lengths are 2.08 Å. Both Zn(1)-O(2) bond lengths are 2.07 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.44 Å. The C(3)-C(8) bond length is 1.42 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(5)-H(1) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(8)-H(4) bond length is 0.95 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(8) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to three equivalent Zn(1) atoms. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Zn(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(1) atom. Linkers: 6 [O]C(=O)c1c2ccccc2c(C([O])=O)c2ccccc12. Metal clusters: 2 [C]1O[Zn]23O[C]O[Zn]45(O1)O[C]O[Zn](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 10.70 A, density 0.96 g/cm3, surface area 4154.43 m2/g, accessible volume 0.52 cm3/g

CUVHEH_clean

NdC9NO6I3 crystallizes in the trigonal R-3 space group. Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. The Nd(1)-O(1) bond length is 2.45 Å. The Nd(1)-O(2) bond length is 2.44 Å. The Nd(1)-O(3) bond length is 2.49 Å. The Nd(1)-O(4) bond length is 2.62 Å. The Nd(1)-O(6) bond length is 2.59 Å. There is one shorter (2.42 Å) and one longer (2.63 Å) Nd(1)-O(5) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one I(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-I(1) bond length is 2.10 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.52 Å. The C(4)-C(6) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one I(2) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-I(2) bond length is 2.10 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(1) atom. The C(7)-C(8) bond length is 1.42 Å. The C(7)-N(1) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(7), and one I(3) atom. The C(8)-I(3) bond length is 2.09 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one O(5) and one O(6) atom. The C(9)-O(5) bond length is 1.23 Å. The C(9)-O(6) bond length is 1.24 Å. N(1) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one C(9) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Nd(1) and one C(9) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Nd(1) and one C(5) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one Nd(1) and one C(5) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one C(3) atom. In the second I site, I(2) is bonded in a single-bond geometry to one C(6) atom. In the third I site, I(3) is bonded in a single-bond geometry to one C(8) atom. Linkers: 18 [N]c1c(I)c(C([O])=O)c(I)c(C([O])=O)c1I. Metal clusters: 9 [C]1O[Nd]234(O1)O[C]O[Nd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 12.78 A, density 1.65 g/cm3, surface area 2248.67 m2/g, accessible volume 0.36 cm3/g

ZEZQEC_clean

GdC18H9(NO2)3 crystallizes in the triclinic P-1 space group. Gd(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Gd(1)-O(2) bond length is 2.40 Å. The Gd(1)-O(3) bond length is 2.32 Å. The Gd(1)-O(4) bond length is 2.38 Å. The Gd(1)-O(5) bond length is 2.38 Å. The Gd(1)-O(6) bond length is 2.29 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(2)-N(2) bond length is 1.33 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(5)-C(6) bond length is 1.34 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.50 Å. The C(6)-N(2) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(1) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(1) bond length is 1.32 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(4) atom. The C(8)-C(9) bond length is 1.36 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(12) bond length is 1.52 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(11)-N(1) bond length is 1.33 Å. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.23 Å. The C(12)-O(4) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(7) atom. The C(13)-N(3) bond length is 1.33 Å. The C(13)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(8) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.35 Å. The C(15)-C(18) bond length is 1.49 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(9) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(17), and one N(3) atom. The C(17)-C(17) bond length is 1.47 Å. The C(17)-N(3) bond length is 1.34 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(18)-O(5) bond length is 1.25 Å. The C(18)-O(6) bond length is 1.26 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(11) and one C(7) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(13) and one C(17) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Gd(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Gd(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(18) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Gd(1) and one C(18) atom. Linkers: 3 [O]C(=O)c1ccnc(-c2cc(C([O])=O)ccn2)c1. Metal clusters: 2 [Gd]. The MOF has largest included sphere 6.82 A, density 1.25 g/cm3, surface area 3730.53 m2/g, accessible volume 0.50 cm3/g

EBOXEA_clean

Mn10C31N15O16 crystallizes in the orthorhombic Pbcm space group. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one O(1), one O(2), one O(3), and one O(7) atom to form distorted MnNO4 square pyramids that share a cornercorner with one Mn(1)NO4 square pyramid, a cornercorner with one Mn(5)NO4 square pyramid, an edgeedge with one Mn(2)N2O4 octahedra, an edgeedge with one Mn(4)N2O4 octahedra, an edgeedge with one Mn(3)NO4 trigonal bipyramid, and an edgeedge with one Mn(6)NO4 trigonal bipyramid. The Mn(1)-N(1) bond length is 2.37 Å. The Mn(1)-O(1) bond length is 1.92 Å. The Mn(1)-O(2) bond length is 1.88 Å. The Mn(1)-O(3) bond length is 1.87 Å. The Mn(1)-O(7) bond length is 1.91 Å. In the second Mn site, Mn(2) is bonded to one N(1), one N(5), one O(1), one O(4), one O(5), and one O(8) atom to form distorted MnN2O4 octahedra that share an edgeedge with one Mn(2)N2O4 octahedra, an edgeedge with one Mn(4)N2O4 octahedra, an edgeedge with one Mn(1)NO4 square pyramid, an edgeedge with one Mn(5)NO4 square pyramid, an edgeedge with one Mn(3)NO4 trigonal bipyramid, and an edgeedge with one Mn(7)NO4 trigonal bipyramid. The Mn(2)-N(1) bond length is 2.37 Å. The Mn(2)-N(5) bond length is 2.40 Å. The Mn(2)-O(1) bond length is 1.89 Å. The Mn(2)-O(4) bond length is 1.88 Å. The Mn(2)-O(5) bond length is 1.87 Å. The Mn(2)-O(8) bond length is 1.92 Å. In the third Mn site, Mn(3) is bonded to one N(4), one O(1), one O(3), one O(5), and one O(6) atom to form distorted MnNO4 trigonal bipyramids that share an edgeedge with one Mn(2)N2O4 octahedra, an edgeedge with one Mn(1)NO4 square pyramid, and an edgeedge with one Mn(5)NO4 square pyramid. The Mn(3)-N(4) bond length is 2.08 Å. The Mn(3)-O(1) bond length is 2.14 Å. The Mn(3)-O(3) bond length is 2.15 Å. The Mn(3)-O(5) bond length is 2.23 Å. The Mn(3)-O(6) bond length is 2.16 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent N(1), one O(10), one O(7), one O(8), and one O(9) atom to form distorted MnN2O4 octahedra that share edges with two equivalent Mn(2)N2O4 octahedra, edges with two equivalent Mn(1)NO4 square pyramids, an edgeedge with one Mn(6)NO4 trigonal bipyramid, and an edgeedge with one Mn(7)NO4 trigonal bipyramid. Both Mn(4)-N(1) bond lengths are 2.39 Å. The Mn(4)-O(10) bond length is 1.89 Å. The Mn(4)-O(7) bond length is 1.91 Å. The Mn(4)-O(8) bond length is 1.90 Å. The Mn(4)-O(9) bond length is 1.89 Å. In the fifth Mn site, Mn(5) is bonded to one N(5), two equivalent O(1), and two equivalent O(6) atoms to form distorted MnNO4 square pyramids that share corners with two equivalent Mn(1)NO4 square pyramids, edges with two equivalent Mn(2)N2O4 octahedra, and edges with two equivalent Mn(3)NO4 trigonal bipyramids. The Mn(5)-N(5) bond length is 2.37 Å. Both Mn(5)-O(1) bond lengths are 1.92 Å. Both Mn(5)-O(6) bond lengths are 1.85 Å. In the sixth Mn site, Mn(6) is bonded to one N(8), one O(7), one O(9), and two equivalent O(2) atoms to form distorted MnNO4 trigonal bipyramids that share an edgeedge with one Mn(4)N2O4 octahedra and edges with two equivalent Mn(1)NO4 square pyramids. The Mn(6)-N(8) bond length is 2.08 Å. The Mn(6)-O(7) bond length is 2.13 Å. The Mn(6)-O(9) bond length is 2.13 Å. Both Mn(6)-O(2) bond lengths are 2.15 Å. In the seventh Mn site, Mn(7) is bonded to one N(10), one O(10), one O(8), and two equivalent O(4) atoms to form distorted edge-sharing MnNO4 trigonal bipyramids. The Mn(7)-N(10) bond length is 2.09 Å. The Mn(7)-O(10) bond length is 2.17 Å. The Mn(7)-O(8) bond length is 2.14 Å. Both Mn(7)-O(4) bond lengths are 2.14 Å. There are eighteen inequivalent C sites. In the first C site, C(14) is bonded in a distorted single-bond geometry to one C(16), two equivalent C(1), and one O(9) atom. The C(14)-C(16) bond length is 1.24 Å. Both C(14)-C(1) bond lengths are 1.45 Å. The C(14)-O(9) bond length is 1.52 Å. In the second C site, C(15) is bonded in a distorted single-bond geometry to one C(17), two equivalent C(1), and one O(10) atom. The C(15)-C(17) bond length is 1.35 Å. Both C(15)-C(1) bond lengths are 1.48 Å. The C(15)-O(10) bond length is 1.37 Å. In the third C site, C(16) is bonded in a single-bond geometry to one C(14) atom. In the fourth C site, C(17) is bonded in a single-bond geometry to one C(15) atom. In the fifth C site, C(18) is bonded in a bent 120 degrees geometry to two equivalent C(12) atoms. Both C(18)-C(12) bond lengths are 1.52 Å. In the sixth C site, C(1) is bonded in a distorted single-bond geometry to one C(1), one C(14), and one C(15) atom. The C(1)-C(1) bond length is 0.97 Å. In the seventh C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one O(2) atom. The C(2)-C(3) bond length is 1.46 Å. The C(2)-C(5) bond length is 1.34 Å. The C(2)-O(2) bond length is 1.46 Å. In the eighth C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. The C(3)-C(4) bond length is 1.57 Å. In the ninth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one O(3) atom. The C(4)-C(6) bond length is 1.35 Å. The C(4)-O(3) bond length is 1.46 Å. In the tenth C site, C(5) is bonded in a single-bond geometry to one C(2) atom. In the eleventh C site, C(6) is bonded in a single-bond geometry to one C(4) atom. In the twelfth C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one O(4) atom. The C(7)-C(10) bond length is 1.33 Å. The C(7)-C(8) bond length is 1.33 Å. The C(7)-O(4) bond length is 1.48 Å. In the thirteenth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7) and one C(9) atom. The C(8)-C(9) bond length is 1.31 Å. In the fourteenth C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one O(5) atom. The C(9)-C(11) bond length is 1.35 Å. The C(9)-O(5) bond length is 1.44 Å. In the fifteenth C site, C(10) is bonded in a single-bond geometry to one C(7) atom. In the sixteenth C site, C(11) is bonded in a single-bond geometry to one C(9) atom. In the seventeenth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(13), one C(18), and one O(6) atom. The C(12)-C(13) bond length is 1.32 Å. The C(12)-O(6) bond length is 1.47 Å. In the eighteenth C site, C(13) is bonded in a single-bond geometry to one C(12) atom. There are eleven inequivalent N sites. In the first N site, N(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one N(2) atom. The N(1)-N(2) bond length is 1.18 Å. In the second N site, N(2) is bonded in a linear geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.17 Å. In the third N site, N(3) is bonded in a single-bond geometry to one N(2) atom. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one Mn(3) and one N(11) atom. The N(4)-N(11) bond length is 1.10 Å. In the fifth N site, N(5) is bonded in a rectangular see-saw-like geometry to one Mn(5), two equivalent Mn(2), and one N(6) atom. The N(5)-N(6) bond length is 1.12 Å. In the sixth N site, N(6) is bonded in a linear geometry to one N(5) and one N(7) atom. The N(6)-N(7) bond length is 1.26 Å. In the seventh N site, N(7) is bonded in a single-bond geometry to one N(6) atom. In the eighth N site, N(8) is bonded in a distorted bent 150 degrees geometry to one Mn(6) and one N(9) atom. The N(8)-N(9) bond length is 1.13 Å. In the ninth N site, N(9) is bonded in a linear geometry to one N(10) and one N(8) atom. The N(9)-N(10) bond length is 1.19 Å. In the tenth N site, N(10) is bonded in a distorted bent 150 degrees geometry to one Mn(7) and one N(9) atom. In the eleventh N site, N(11) is bonded in a linear geometry to two equivalent N(4) atoms. There are ten inequivalent O sites. In the first O site, O(7) is bonded to one Mn(4), one Mn(6), and two equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. In the second O site, O(8) is bonded to one Mn(4), one Mn(7), and two equivalent Mn(2) atoms to form corner-sharing OMn4 tetrahedra. In the third O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(4), one Mn(6), and one C(14) atom. In the fourth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(4), one Mn(7), and one C(15) atom. In the fifth O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form corner-sharing OMn4 tetrahedra. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(6), and one C(2) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one C(4) atom. In the eighth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(7), and one C(7) atom. In the ninth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one C(9) atom. In the tenth O site, O(6) is bonded in a trigonal planar geometry to one Mn(3), one Mn(5), and one C(12) atom. Linkers: 12 [C][C]([O])[C][C]([C])[O] ,4 [C][C]([C]=[C])C(=[C])[O].[O] ,8 [C]=C([O])[C]C(=[C])[O]. Metal clusters: 40 [Mn]. The MOF has largest included sphere 5.67 A, density 1.33 g/cm3, surface area 3425.04 m2/g, accessible volume 0.36 cm3/g

TAZLOX_clean

Eu2Cd3H12(C3O2)12 crystallizes in the tetragonal P4_2/ncm space group. Eu(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(6) atoms. Both Eu(1)-O(3) bond lengths are 2.38 Å. Both Eu(1)-O(6) bond lengths are 2.35 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Cd(1)-O(4) bond lengths are 2.25 Å. Both Cd(1)-O(5) bond lengths are 2.24 Å. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. All Cd(2)-O(2) bond lengths are 2.22 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(5), and one O(6) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-O(5) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(8) atom. The C(2)-C(5) bond length is 1.51 Å. The C(2)-C(6) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.37 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(6) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(9), and one H(1) atom. The C(4)-C(9) bond length is 1.39 Å. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.22 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(9), one O(1), and one O(2) atom. The C(7)-C(9) bond length is 1.50 Å. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2), one C(9), and one H(3) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(8) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(7) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cd(2) and one C(7) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Eu(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cd(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(1) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 [C]1O[Cd]234O[C]O[Eu]2(O1)(O[C]O3)O[C]O4 ,4 O=[C]O[Cd](O[C]=O)(O[C]=O)O[C]=O. RCSR code: mmm. The MOF has largest included sphere 11.11 A, density 0.98 g/cm3, surface area 2980.12 m2/g, accessible volume 0.72 cm3/g

UKUPUL_clean

V9Si4C6H12(N2O9)2(CH2)2 crystallizes in the tetragonal P-42_1c space group. The structure consists of eight 02329_fluka molecules inside a V9Si4C6H12(N2O9)2 framework. In the V9Si4C6H12(N2O9)2 framework, there are five inequivalent V sites. In the first V site, V(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(6), one O(7), and one O(8) atom. The V(1)-O(1) bond length is 1.89 Å. The V(1)-O(6) bond length is 1.97 Å. The V(1)-O(7) bond length is 2.03 Å. The V(1)-O(8) bond length is 1.93 Å. In the second V site, V(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. The V(2)-O(1) bond length is 1.95 Å. The V(2)-O(4) bond length is 1.98 Å. The V(2)-O(5) bond length is 2.00 Å. The V(2)-O(8) bond length is 1.95 Å. In the third V site, V(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. The V(3)-O(1) bond length is 1.97 Å. The V(3)-O(4) bond length is 2.01 Å. The V(3)-O(5) bond length is 2.02 Å. The V(3)-O(8) bond length is 1.89 Å. In the fourth V site, V(4) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), one O(3), and one O(9) atom. The V(4)-N(1) bond length is 2.16 Å. The V(4)-N(2) bond length is 2.22 Å. The V(4)-O(3) bond length is 1.87 Å. The V(4)-O(9) bond length is 1.81 Å. In the fifth V site, V(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(6) and two equivalent O(7) atoms. Both V(5)-O(6) bond lengths are 2.01 Å. Both V(5)-O(7) bond lengths are 1.95 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing SiO4 tetrahedra. The Si(1)-O(2) bond length is 1.66 Å. The Si(1)-O(3) bond length is 1.55 Å. The Si(1)-O(5) bond length is 1.61 Å. The Si(1)-O(7) bond length is 1.67 Å. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(6), and one O(9) atom to form corner-sharing SiO4 tetrahedra. The Si(2)-O(2) bond length is 1.61 Å. The Si(2)-O(4) bond length is 1.65 Å. The Si(2)-O(6) bond length is 1.65 Å. The Si(2)-O(9) bond length is 1.61 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(1,2) atoms. The C(1)-N(1) bond length is 1.49 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(3) is bonded in a distorted water-like geometry to one C(4), one H(5), and one H(6) atom. The C(3)-C(4) bond length is 1.27 Å. The C(3)-H(5) bond length is 0.97 Å. The C(3)-H(6) bond length is 0.97 Å. In the third C site, C(4) is bonded in a 4-coordinate geometry to one C(3), one N(2), one H(7), and one H(8) atom. The C(4)-N(2) bond length is 1.41 Å. The C(4)-H(7) bond length is 0.96 Å. The C(4)-H(8) bond length is 0.97 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one V(4) and one C(1) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one V(4) and one C(4) atom. There are five inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(4) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(4) and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(5), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(5), and one Si(1) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(4) and one Si(2) atom. Linkers: 8 [O][Si]([O])([O])O[Si]([O])([O])[O] ,8 [N]CCCC[N]. Metal clusters: 36 [V]. The MOF has largest included sphere 6.91 A, density 1.43 g/cm3, surface area 2572.57 m2/g, accessible volume 0.29 cm3/g

RUBGUS_clean

MnC12H6S2(NO2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Both Mn(1)-O(1) bond lengths are 2.11 Å. Both Mn(1)-O(3) bond lengths are 2.25 Å. Both Mn(1)-O(4) bond lengths are 2.20 Å. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Mn(2)-O(2) bond lengths are 2.13 Å. Both Mn(2)-O(3) bond lengths are 2.19 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.38 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.33 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one S(1) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-N(1) bond length is 1.34 Å. The C(4)-S(1) bond length is 1.78 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(11), one N(2), and one S(2) atom. The C(7)-C(11) bond length is 1.36 Å. The C(7)-N(2) bond length is 1.35 Å. The C(7)-S(2) bond length is 1.79 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(4) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-N(2) bond length is 1.36 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(11)-H(6) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.29 Å. The C(12)-O(4) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(3) and one C(4) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(4) and one S(2) atom. The S(1)-S(2) bond length is 2.02 Å. In the second S site, S(2) is bonded in a water-like geometry to one C(7) and one S(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(12) atom. Linkers: 8 [O]C(=O)c1ccc(SSc2ccc(C([O])=O)cn2)nc1. Metal clusters: 8 [Mn]. The MOF has largest included sphere 4.46 A, density 1.36 g/cm3, surface area 3897.40 m2/g, accessible volume 0.18 cm3/g

FUVBAB_clean

ZnH3(C3O2)3 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Zn(1)-O(1) bond length is 1.97 Å. The Zn(1)-O(2) bond length is 1.93 Å. The Zn(1)-O(4) bond length is 1.94 Å. The Zn(1)-O(5) bond length is 1.96 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(4) atom. The C(1)-C(3) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(4) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(5) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(8), and one H(2) atom. The C(4)-C(8) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.52 Å. The C(5)-C(7) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5), one O(2), and one O(3) atom. The C(6)-O(2) bond length is 1.28 Å. The C(6)-O(3) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.51 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.23 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O1. RCSR code: rtl. The MOF has largest included sphere 5.42 A, density 1.02 g/cm3, surface area 4066.91 m2/g, accessible volume 0.52 cm3/g

FEBXER_clean

(CuC5O4)2Cu(C2O)4(C)32(P(C5O2)2)2 is Indium-derived structured and crystallizes in the orthorhombic C222 space group. The structure is zero-dimensional and consists of eight C clusters, two Cu(C2O)4 clusters, four CuC5O4 clusters, and four P(C5O2)2 clusters. In each C cluster, there are sixteen inequivalent C sites. In the first C site, C(16) is bonded in a distorted single-bond geometry to one C(26) atom. The C(16)-C(26) bond length is 1.00 Å. In the second C site, C(17) is bonded in a distorted single-bond geometry to one C(27) and one C(4) atom. The C(17)-C(27) bond length is 1.11 Å. The C(17)-C(4) bond length is 1.60 Å. In the third C site, C(21) is bonded in a single-bond geometry to one C(22), one C(26), and one C(31) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(26) bond length is 1.62 Å. The C(21)-C(31) bond length is 1.07 Å. In the fourth C site, C(22) is bonded in a 3-coordinate geometry to one C(21), one C(23), and one C(32) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(32) bond length is 0.97 Å. In the fifth C site, C(23) is bonded in a distorted single-bond geometry to one C(10), one C(22), and one C(33) atom. The C(23)-C(10) bond length is 1.70 Å. The C(23)-C(33) bond length is 1.06 Å. In the sixth C site, C(26) is bonded in a 4-coordinate geometry to one C(16), one C(21), one C(27), and one C(31) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(31) bond length is 1.39 Å. In the seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(17), one C(26), and one C(4) atom. The C(27)-C(4) bond length is 1.85 Å. In the eighth C site, C(31) is bonded in a single-bond geometry to one C(21) and one C(26) atom. In the ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(22) atom. In the tenth C site, C(33) is bonded in a distorted single-bond geometry to one C(10) and one C(23) atom. The C(33)-C(10) bond length is 1.53 Å. In the eleventh C site, C(3) is bonded in a single-bond geometry to one C(4) atom. The C(3)-C(4) bond length is 1.39 Å. In the twelfth C site, C(4) is bonded in a 4-coordinate geometry to one C(17), one C(27), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.39 Å. In the thirteenth C site, C(5) is bonded in a single-bond geometry to one C(4) atom. In the fourteenth C site, C(9) is bonded in a single-bond geometry to one C(10) atom. The C(9)-C(10) bond length is 1.39 Å. In the fifteenth C site, C(10) is bonded in a 4-coordinate geometry to one C(11), one C(23), one C(33), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. In the sixteenth C site, C(11) is bonded in a single-bond geometry to one C(10) atom. In each Cu(C2O)4 cluster, Cu(2) is bonded in a distorted T-shaped geometry to one Cu(2) and two equivalent O(1) atoms. The Cu(2)-Cu(2) bond length is 2.65 Å. Both Cu(2)-O(1) bond lengths are 1.90 Å. There are four inequivalent C sites. In the first C site, C(15) is bonded in a bent 150 degrees geometry to one C(1), one O(1), and one O(6) atom. The C(15)-C(1) bond length is 1.64 Å. The C(15)-O(1) bond length is 1.25 Å. The C(15)-O(6) bond length is 1.20 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(15), one C(2), and one C(6) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. In the third C site, C(2) is bonded in a single-bond geometry to one C(1) atom. In the fourth C site, C(6) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(2) and one C(15) atom. In the second O site, O(6) is bonded in a single-bond geometry to one C(15) atom. In each CuC5O4 cluster, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(5) atom. The Cu(1)-O(2) bond length is 2.02 Å. The Cu(1)-O(3) bond length is 1.87 Å. The Cu(1)-O(4) bond length is 1.90 Å. The Cu(1)-O(5) bond length is 1.92 Å. There are five inequivalent C sites. In the first C site, C(13) is bonded in a bent 150 degrees geometry to one O(3) and one O(4) atom. The C(13)-O(3) bond length is 1.31 Å. The C(13)-O(4) bond length is 1.16 Å. In the second C site, C(14) is bonded in a distorted bent 150 degrees geometry to one C(7), one O(2), and one O(5) atom. The C(14)-C(7) bond length is 1.64 Å. The C(14)-O(2) bond length is 1.17 Å. The C(14)-O(5) bond length is 1.33 Å. In the third C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(8) atom. The C(7)-C(12) bond length is 1.39 Å. The C(7)-C(8) bond length is 1.39 Å. In the fourth C site, C(8) is bonded in a single-bond geometry to one C(7) atom. In the fifth C site, C(12) is bonded in a single-bond geometry to one C(7) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Cu(1) and one C(14) atom. In the second O site, O(3) is bonded in a water-like geometry to one Cu(1) and one C(13) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(13) atom. In the fourth O site, O(5) is bonded in a single-bond geometry to one Cu(1) and one C(14) atom. In each P(C5O2)2 cluster, there are ten inequivalent C sites. In the first C site, C(18) is bonded in a single-bond geometry to one C(28) atom. The C(18)-C(28) bond length is 1.28 Å. In the second C site, C(19) is bonded in a distorted single-bond geometry to one C(29) atom. The C(19)-C(29) bond length is 1.35 Å. In the third C site, C(20) is bonded in a 1-coordinate geometry to one C(25) and one C(30) atom. The C(20)-C(25) bond length is 1.39 Å. The C(20)-C(30) bond length is 1.25 Å. In the fourth C site, C(24) is bonded in a 1-coordinate geometry to one C(25), one C(34), and one O(7) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(34) bond length is 1.23 Å. The C(24)-O(7) bond length is 1.36 Å. In the fifth C site, C(25) is bonded in a 4-coordinate geometry to one C(20), one C(24), one C(25), and one C(35) atom. The C(25)-C(25) bond length is 1.57 Å. The C(25)-C(35) bond length is 1.33 Å. In the sixth C site, C(28) is bonded in a 1-coordinate geometry to one C(18), one C(29), and one O(10) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-O(10) bond length is 1.49 Å. In the seventh C site, C(29) is bonded in a 4-coordinate geometry to one C(19), one C(28), one C(29), and one C(30) atom. The C(29)-C(29) bond length is 1.55 Å. The C(29)-C(30) bond length is 1.39 Å. In the eighth C site, C(30) is bonded in a distorted single-bond geometry to one C(20) and one C(29) atom. In the ninth C site, C(34) is bonded in a single-bond geometry to one C(24) atom. In the tenth C site, C(35) is bonded in a distorted single-bond geometry to one C(25) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to two equivalent O(7) and two equivalent O(8) atoms. Both P(1)-O(7) bond lengths are 1.65 Å. Both P(1)-O(8) bond lengths are 1.39 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to two equivalent O(10) and two equivalent O(9) atoms. Both P(2)-O(10) bond lengths are 1.53 Å. Both P(2)-O(9) bond lengths are 1.43 Å. There are four inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one C(24) and one P(1) atom. In the second O site, O(8) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(9) is bonded in a single-bond geometry to one P(2) atom. In the fourth O site, O(10) is bonded in a bent 120 degrees geometry to one C(28) and one P(2) atom. Linkers: 5 [O]C(=O)c1[c][c]c([C@]23[C]4[C]5[C]2[C@@]26[C]7[C]8[C@]9(c%10[c][c]c(C([O])=O)[c][c]%10)[C]%10[C]%11[C@@]%12%13[C@@]8%10O[P@]([O])(=O)O[C@]8%10[C]%14[C]%15[C]%16[C@@]%14(c%14[c][c]c(C([O])=O)[c][c]%14)[C]8[C]8[C@@]%10%12[C@]%10%12[C]%14[C]%17[C@@]%18(c%19[c][c]c(C([O])=O)[c][c]%19)[C]%19[C]%20[C]%18[C@]%15%10[C@]%20%16[C@]8%12[C@@]%148[C@@]%19%17O[P@@]([O])(=O)O[C@@]4%10[C]3[C]3[C@@]%108[C@]%11([C@]52[C]79)[C@@]36%13)[c][c]1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 16.78 A, density 0.36 g/cm3, surface area 3350.85 m2/g, accessible volume 2.31 cm3/g

WAPTEP_clean

Sm2W11C2AsP2H4O37 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a distorted pentagonal planar geometry to one O(12), one O(28), one O(29), one O(31), and one O(32) atom. The Sm(1)-O(12) bond length is 2.47 Å. The Sm(1)-O(28) bond length is 2.47 Å. The Sm(1)-O(29) bond length is 2.47 Å. The Sm(1)-O(31) bond length is 2.45 Å. The Sm(1)-O(32) bond length is 2.49 Å. In the second Sm site, Sm(2) is bonded in a 3-coordinate geometry to one O(26), one O(33), and one O(36) atom. The Sm(2)-O(26) bond length is 2.29 Å. The Sm(2)-O(33) bond length is 2.31 Å. The Sm(2)-O(36) bond length is 2.26 Å. There are eleven inequivalent W sites. In the first W site, W(1) is bonded to one O(17), one O(18), one O(20), one O(21), and one O(34) atom to form distorted WO5 square pyramids that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(2)O5 square pyramid, an edgeedge with one W(3)O5 square pyramid, and an edgeedge with one W(8)O5 square pyramid. The corner-sharing octahedral tilt angles are 33°. The W(1)-O(17) bond length is 1.92 Å. The W(1)-O(18) bond length is 2.36 Å. The W(1)-O(20) bond length is 2.00 Å. The W(1)-O(21) bond length is 1.90 Å. The W(1)-O(34) bond length is 1.90 Å. In the second W site, W(2) is bonded to one O(1), one O(10), one O(21), one O(23), and one O(3) atom to form distorted WO5 square pyramids that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(1)O5 square pyramid, and an edgeedge with one W(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 30°. The W(2)-O(1) bond length is 1.89 Å. The W(2)-O(10) bond length is 1.91 Å. The W(2)-O(21) bond length is 1.92 Å. The W(2)-O(23) bond length is 1.88 Å. The W(2)-O(3) bond length is 2.44 Å. In the third W site, W(3) is bonded to one O(17), one O(18), one O(30), one O(8), and one O(9) atom to form distorted WO5 square pyramids that share a cornercorner with one W(11)O6 octahedra, an edgeedge with one W(1)O5 square pyramid, and an edgeedge with one W(8)O5 square pyramid. The corner-sharing octahedral tilt angles are 34°. The W(3)-O(17) bond length is 1.91 Å. The W(3)-O(18) bond length is 2.29 Å. The W(3)-O(30) bond length is 1.96 Å. The W(3)-O(8) bond length is 1.88 Å. The W(3)-O(9) bond length is 1.97 Å. In the fourth W site, W(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(15), one O(19), one O(3), and one O(31) atom. The W(4)-O(10) bond length is 1.96 Å. The W(4)-O(12) bond length is 1.76 Å. The W(4)-O(15) bond length is 2.09 Å. The W(4)-O(19) bond length is 1.90 Å. The W(4)-O(3) bond length is 2.23 Å. The W(4)-O(31) bond length is 1.75 Å. In the fifth W site, W(5) is bonded to one O(15), one O(16), one O(23), one O(3), and one O(5) atom to form a mixture of distorted edge and corner-sharing WO5 square pyramids. The W(5)-O(15) bond length is 1.84 Å. The W(5)-O(16) bond length is 2.04 Å. The W(5)-O(23) bond length is 1.93 Å. The W(5)-O(3) bond length is 2.37 Å. The W(5)-O(5) bond length is 1.89 Å. In the sixth W site, W(6) is bonded to one O(11), one O(19), one O(2), one O(24), and one O(29) atom to form distorted edge-sharing WO5 square pyramids. The W(6)-O(11) bond length is 2.25 Å. The W(6)-O(19) bond length is 1.89 Å. The W(6)-O(2) bond length is 1.96 Å. The W(6)-O(24) bond length is 2.13 Å. The W(6)-O(29) bond length is 1.74 Å. In the seventh W site, W(7) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(2), one O(27), and one O(30) atom. The W(7)-O(11) bond length is 2.44 Å. The W(7)-O(14) bond length is 1.94 Å. The W(7)-O(2) bond length is 1.89 Å. The W(7)-O(27) bond length is 1.90 Å. The W(7)-O(30) bond length is 1.86 Å. In the eighth W site, W(8) is bonded to one O(16), one O(18), one O(25), one O(34), and one O(8) atom to form a mixture of edge and corner-sharing WO5 square pyramids. The W(8)-O(16) bond length is 1.79 Å. The W(8)-O(18) bond length is 2.30 Å. The W(8)-O(25) bond length is 1.86 Å. The W(8)-O(34) bond length is 2.02 Å. The W(8)-O(8) bond length is 2.01 Å. In the ninth W site, W(9) is bonded to one O(11), one O(14), one O(24), one O(25), and one O(5) atom to form a mixture of distorted edge and corner-sharing WO5 square pyramids. The W(9)-O(11) bond length is 2.41 Å. The W(9)-O(14) bond length is 1.91 Å. The W(9)-O(24) bond length is 1.81 Å. The W(9)-O(25) bond length is 1.98 Å. The W(9)-O(5) bond length is 1.91 Å. In the tenth W site, W(10) is bonded to one O(1), one O(20), one O(22), one O(28), one O(4), and one O(7) atom to form distorted WO6 octahedra that share a cornercorner with one W(11)O6 octahedra, a cornercorner with one W(1)O5 square pyramid, a cornercorner with one W(2)O5 square pyramid, a cornercorner with one P(1)CO3 tetrahedra, and a cornercorner with one P(2)CO3 tetrahedra. The corner-sharing octahedral tilt angles are 27°. The W(10)-O(1) bond length is 1.92 Å. The W(10)-O(20) bond length is 1.81 Å. The W(10)-O(22) bond length is 1.99 Å. The W(10)-O(28) bond length is 1.74 Å. The W(10)-O(4) bond length is 2.13 Å. The W(10)-O(7) bond length is 1.91 Å. In the eleventh W site, W(11) is bonded to one O(13), one O(27), one O(32), one O(6), one O(7), and one O(9) atom to form distorted WO6 octahedra that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(3)O5 square pyramid, a cornercorner with one P(1)CO3 tetrahedra, and a cornercorner with one P(2)CO3 tetrahedra. The corner-sharing octahedral tilt angles are 27°. The W(11)-O(13) bond length is 2.15 Å. The W(11)-O(27) bond length is 1.91 Å. The W(11)-O(32) bond length is 1.74 Å. The W(11)-O(6) bond length is 2.01 Å. The W(11)-O(7) bond length is 1.89 Å. The W(11)-O(9) bond length is 1.85 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one C(2), one P(1), one P(2), and one O(35) atom. The C(1)-C(2) bond length is 1.45 Å. The C(1)-P(1) bond length is 1.84 Å. The C(1)-P(2) bond length is 1.82 Å. The C(1)-O(35) bond length is 1.37 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1), one H(2), one H(3), and one H(4) atom. The C(2)-H(2) bond length is 0.96 Å. The C(2)-H(3) bond length is 0.96 Å. The C(2)-H(4) bond length is 0.96 Å. As(1) is bonded in a distorted T-shaped geometry to one O(11), one O(18), and one O(3) atom. The As(1)-O(11) bond length is 1.79 Å. The As(1)-O(18) bond length is 1.78 Å. The As(1)-O(3) bond length is 1.82 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(13), one O(22), and one O(33) atom to form PCO3 tetrahedra that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(11)O6 octahedra, and a cornercorner with one P(2)CO3 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(22) bond length is 1.56 Å. The P(1)-O(33) bond length is 1.52 Å. In the second P site, P(2) is bonded to one C(1), one O(26), one O(4), and one O(6) atom to form PCO3 tetrahedra that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(11)O6 octahedra, and a cornercorner with one P(1)CO3 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. The P(2)-O(26) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.59 Å. The P(2)-O(6) bond length is 1.54 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(35) atom. The H(1)-O(35) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. There are thirty-seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one W(10) and one W(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one W(6) and one W(7) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one W(2), one W(4), one W(5), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one W(10) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one W(5) and one W(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one W(11) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one W(10) and one W(11) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one W(3) and one W(8) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one W(11) and one W(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one W(2) and one W(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one W(6), one W(7), one W(9), and one As(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one W(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one W(11) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one W(7) and one W(9) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one W(4) and one W(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one W(5) and one W(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one W(1) and one W(3) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one W(1), one W(3), one W(8), and one As(1) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one W(4) and one W(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one W(1) and one W(10) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one W(1) and one W(2) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one W(10) and one P(1) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one W(2) and one W(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one W(6) and one W(9) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one W(8) and one W(9) atom. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one Sm(2) and one P(2) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one W(11) and one W(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to one Sm(1) and one W(10) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one W(6) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one W(3) and one W(7) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one W(4) atom. In the thirty-second O site, O(32) is bonded in a distorted single-bond geometry to one Sm(1) and one W(11) atom. In the thirty-third O site, O(33) is bonded in a distorted single-bond geometry to one Sm(2) and one P(1) atom. In the thirty-fourth O site, O(34) is bonded in a bent 120 degrees geometry to one W(1) and one W(8) atom. In the thirty-fifth O site, O(35) is bonded in a water-like geometry to one C(1) and one H(1) atom. In the thirty-sixth O site, O(36) is bonded in a water-like geometry to one Sm(2) and one O(37) atom. The O(36)-O(37) bond length is 1.02 Å. In the thirty-seventh O site, O(37) is bonded in a distorted single-bond geometry to one O(36) atom. Linkers: 4 CC(O)(P([O])([O])=O)P([O])([O])=O. Metal clusters: 8 [Sm] ,44 [W]. The MOF has largest included sphere 6.49 A, density 3.21 g/cm3, surface area 1128.47 m2/g, accessible volume 0.16 cm3/g

LESWAI_clean

La2C36H18O13 crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. The La(1)-O(1) bond length is 2.39 Å. The La(1)-O(2) bond length is 2.46 Å. The La(1)-O(3) bond length is 2.49 Å. The La(1)-O(4) bond length is 2.44 Å. The La(1)-O(5) bond length is 2.59 Å. The La(1)-O(7) bond length is 2.70 Å. There is one shorter (2.46 Å) and one longer (2.84 Å) La(1)-O(6) bond length. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(5) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(4)-C(6) bond length is 1.40 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(6) atom. The C(6)-C(6) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(4) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.35 Å. The C(8)-C(9) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(12) and one H(5) atom. The C(10)-C(12) bond length is 1.40 Å. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(12)-C(12) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-O(5) bond length is 1.23 Å. The C(13)-O(6) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(17) bond length is 1.41 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(7) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(18) atom. The C(16)-C(16) bond length is 1.40 Å. The C(16)-C(18) bond length is 1.43 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(16) and one H(9) atom. The C(18)-H(9) bond length is 0.93 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one La(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent La(1) and one C(13) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to two equivalent La(1) atoms. Linkers: 6 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 4 [La]. The MOF has largest included sphere 5.70 A, density 1.42 g/cm3, surface area 3433.96 m2/g, accessible volume 0.32 cm3/g

ACAJIZ_clean

CuC4NH2O4(CH2)3(CH)4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules, eight isobutylene molecules, and four CuC4NH2O4 clusters. In each CuC4NH2O4 cluster, Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 2.18 Å. The Cu(1)-O(1) bond length is 1.98 Å. The Cu(1)-O(2) bond length is 1.97 Å. The Cu(1)-O(3) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 1.98 Å. There are four inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.25 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(6)-N(1) bond length is 1.32 Å. The C(6)-H(7) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(10)-N(1) bond length is 1.34 Å. The C(10)-H(10) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(10) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(5) atom. Linkers: 5 c1cc(CCc2ccncc2)ccn1 ,8 [O]C(=O)CCCC([O])=O. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 6.19 A, density 1.30 g/cm3, surface area 4401.35 m2/g, accessible volume 0.32 cm3/g

KOFPEB02_clean

La2Cu3C18H18(NO4)6(CH2)6 crystallizes in the trigonal P-3c1 space group. The structure consists of twelve 02329_fluka molecules inside a La2Cu3C18H18(NO4)6 framework. In the La2Cu3C18H18(NO4)6 framework, La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All La(1)-O(1) bond lengths are 2.51 Å. All La(1)-O(2) bond lengths are 2.75 Å. All La(1)-O(4) bond lengths are 2.45 Å. Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(3) atoms. Both Cu(1)-N(1) bond lengths are 2.01 Å. Both Cu(1)-O(1) bond lengths are 2.37 Å. Both Cu(1)-O(3) bond lengths are 1.97 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(3) is bonded in a 3-coordinate geometry to one N(1), one H(4), and one H(5) atom. The C(3)-N(1) bond length is 1.47 Å. The C(3)-H(4) bond length is 0.96 Å. The C(3)-H(5) bond length is 0.96 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(4) bond length is 1.25 Å. N(1) is bonded in a distorted single-bond geometry to one Cu(1), one C(3), and one H(2) atom. The N(1)-H(2) bond length is 0.88 Å. There are three inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one La(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(4) atom. Linkers: 12 [O]C(=O)CNCC([O])=O. Metal clusters: 4 [La] ,6 [Cu]. The MOF has largest included sphere 7.34 A, density 1.77 g/cm3, surface area 2996.98 m2/g, accessible volume 0.23 cm3/g

ZUWXUM_clean

InH4(C3O2)4 crystallizes in the cubic I-43d space group. In(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All In(1)-O(1) bond lengths are 2.16 Å. All In(1)-O(2) bond lengths are 2.42 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(3) atoms. There is one shorter (1.39 Å) and one longer (1.40 Å) C(2)-C(3) bond length. In the third C site, C(3) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one In(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one In(1) and one C(1) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 12 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: ctn. The MOF has largest included sphere 6.25 A, density 0.92 g/cm3, surface area 3421.14 m2/g, accessible volume 0.76 cm3/g

TADCAE_clean

Zn2C14H5(NO4)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one O(14), one O(2), one O(3), and one O(8) atom. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-O(14) bond length is 1.95 Å. The Zn(1)-O(2) bond length is 2.10 Å. The Zn(1)-O(3) bond length is 1.98 Å. The Zn(1)-O(8) bond length is 2.25 Å. In the second Zn site, Zn(2) is bonded in a T-shaped geometry to one N(4), one O(11), and one O(7) atom. The Zn(2)-N(4) bond length is 2.16 Å. The Zn(2)-O(11) bond length is 2.15 Å. The Zn(2)-O(7) bond length is 2.19 Å. In the third Zn site, Zn(3) is bonded in a distorted square pyramidal geometry to one N(2), one O(12), one O(15), one O(6), and one O(9) atom. The Zn(3)-N(2) bond length is 2.01 Å. The Zn(3)-O(12) bond length is 1.96 Å. The Zn(3)-O(15) bond length is 2.22 Å. The Zn(3)-O(6) bond length is 1.93 Å. The Zn(3)-O(9) bond length is 2.13 Å. In the fourth Zn site, Zn(4) is bonded in a T-shaped geometry to one N(3), one O(16), and one O(4) atom. The Zn(4)-N(3) bond length is 2.14 Å. The Zn(4)-O(16) bond length is 2.09 Å. The Zn(4)-O(4) bond length is 2.17 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.33 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-C(5) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one H(1) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.51 Å. The C(6)-C(8) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(7)-O(5) bond length is 1.23 Å. The C(7)-O(6) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6), one C(9), and one N(1) atom. The C(8)-C(9) bond length is 1.52 Å. The C(8)-N(1) bond length is 1.34 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(9)-O(7) bond length is 1.25 Å. The C(9)-O(8) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(9) atom. The C(10)-C(11) bond length is 1.52 Å. The C(10)-O(10) bond length is 1.22 Å. The C(10)-O(9) bond length is 1.28 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one N(2) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(2) bond length is 1.33 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.51 Å. The C(12)-C(14) bond length is 1.40 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(11), and one O(12) atom. The C(13)-O(11) bond length is 1.23 Å. The C(13)-O(12) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(2) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(2) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(17) atom. The C(15)-C(16) bond length is 1.51 Å. The C(15)-C(17) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(13), and one O(14) atom. The C(16)-O(13) bond length is 1.22 Å. The C(16)-O(14) bond length is 1.28 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15) and one N(2) atom. The C(17)-N(2) bond length is 1.33 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(16) atom. The C(18)-O(15) bond length is 1.25 Å. The C(18)-O(16) bond length is 1.25 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(3) atom. The C(19)-N(3) bond length is 1.33 Å. The C(19)-H(3) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(4) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(4) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-C(26) bond length is 1.48 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(5) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-H(5) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a 3-coordinate geometry to one C(22), one N(3), and one H(6) atom. The C(23)-N(3) bond length is 1.33 Å. The C(23)-H(6) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(7) atom. The C(24)-N(4) bond length is 1.31 Å. The C(24)-H(7) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(8) atom. The C(25)-C(26) bond length is 1.37 Å. The C(25)-H(8) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(27) atom. The C(26)-C(27) bond length is 1.37 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(9) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-H(9) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(4), and one H(10) atom. The C(28)-N(4) bond length is 1.32 Å. The C(28)-H(10) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(11), and one C(17) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(4), one C(19), and one C(23) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(2), one C(24), and one C(28) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(28) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(4) atom. In the fifth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to one C(7) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(7) atom. In the eighth O site, O(10) is bonded in a single-bond geometry to one C(10) atom. In the ninth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(13) atom. In the tenth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(13) atom. In the eleventh O site, O(13) is bonded in a single-bond geometry to one C(16) atom. In the twelfth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the thirteenth O site, O(14) is bonded in a water-like geometry to one Zn(1) and one C(16) atom. In the fourteenth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(10) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(18) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(18) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)nc1C([O])=O ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 16 [Zn]. The MOF has largest included sphere 4.69 A, density 1.62 g/cm3, surface area 3636.10 m2/g, accessible volume 0.25 cm3/g

AWIBEO_clean

Cu17C96H48(N18Br)2(C3NH4)24 crystallizes in the monoclinic C2/c space group. The structure consists of ninety-six 1-methylethenylamine molecules inside a Cu17C96H48(N18Br)2 framework. In the Cu17C96H48(N18Br)2 framework, there are nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one N(1), one N(14), and one N(17) atom. The Cu(1)-N(1) bond length is 1.92 Å. The Cu(1)-N(14) bond length is 1.98 Å. The Cu(1)-N(17) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to one N(12) and one N(2) atom. The Cu(2)-N(12) bond length is 1.86 Å. The Cu(2)-N(2) bond length is 1.85 Å. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one N(6), one N(7), and one Br(1) atom. The Cu(3)-N(6) bond length is 1.93 Å. The Cu(3)-N(7) bond length is 1.92 Å. The Cu(3)-Br(1) bond length is 2.60 Å. In the fourth Cu site, Cu(4) is bonded in a linear geometry to one N(16) and one N(9) atom. The Cu(4)-N(16) bond length is 1.87 Å. The Cu(4)-N(9) bond length is 1.87 Å. In the fifth Cu site, Cu(5) is bonded in a 3-coordinate geometry to one N(10), one N(8), and one Br(1) atom. The Cu(5)-N(10) bond length is 1.91 Å. The Cu(5)-N(8) bond length is 1.89 Å. The Cu(5)-Br(1) bond length is 2.64 Å. In the sixth Cu site, Cu(6) is bonded in a distorted T-shaped geometry to one N(15), one N(5), and one Br(1) atom. The Cu(6)-N(15) bond length is 1.89 Å. The Cu(6)-N(5) bond length is 1.88 Å. The Cu(6)-Br(1) bond length is 2.75 Å. In the seventh Cu site, Cu(7) is bonded in a 2-coordinate geometry to one N(11), one N(4), and one Br(1) atom. The Cu(7)-N(11) bond length is 1.89 Å. The Cu(7)-N(4) bond length is 1.90 Å. The Cu(7)-Br(1) bond length is 2.78 Å. In the eighth Cu site, Cu(8) is bonded in a linear geometry to one N(13) and one N(3) atom. The Cu(8)-N(13) bond length is 1.86 Å. The Cu(8)-N(3) bond length is 1.87 Å. In the ninth Cu site, Cu(9) is bonded in a linear geometry to two equivalent N(18) atoms. Both Cu(9)-N(18) bond lengths are 1.89 Å. There are forty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(1)-C(5) bond length is 1.46 Å. The C(1)-N(4) bond length is 1.37 Å. The C(1)-N(6) bond length is 1.33 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(2)-C(5) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(6) atom. The C(5)-C(6) bond length is 1.40 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(4), and one N(5) atom. The C(8)-C(9) bond length is 1.47 Å. The C(8)-N(4) bond length is 1.35 Å. The C(8)-N(5) bond length is 1.35 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(12) bond length is 1.40 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the ninth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one N(11), and one N(12) atom. The C(15)-C(16) bond length is 1.47 Å. The C(15)-N(11) bond length is 1.33 Å. The C(15)-N(12) bond length is 1.35 Å. In the tenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(19) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(19) bond length is 1.40 Å. In the eleventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the twelfth C site, C(19) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(19)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(25), one N(10), and one N(12) atom. The C(22)-C(25) bond length is 1.48 Å. The C(22)-N(10) bond length is 1.32 Å. The C(22)-N(12) bond length is 1.36 Å. In the fourteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(25) and one H(13) atom. The C(23)-C(25) bond length is 1.39 Å. The C(23)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(25) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(26) atom. The C(25)-C(26) bond length is 1.38 Å. In the sixteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the seventeenth C site, C(29) is bonded in a trigonal planar geometry to one C(30), one C(31), and one C(32) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-C(31) bond length is 1.38 Å. The C(29)-C(32) bond length is 1.49 Å. In the eighteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(17) atom. The C(30)-H(17) bond length is 0.93 Å. In the nineteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(31)-H(18) bond length is 0.93 Å. In the twentieth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(29), one N(16), and one N(17) atom. The C(32)-N(16) bond length is 1.36 Å. The C(32)-N(17) bond length is 1.33 Å. In the twenty-first C site, C(36) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(40) atom. The C(36)-C(37) bond length is 1.40 Å. The C(36)-C(39) bond length is 1.39 Å. The C(36)-C(40) bond length is 1.47 Å. In the twenty-second C site, C(37) is bonded in a distorted single-bond geometry to one C(36) and one H(21) atom. The C(37)-H(21) bond length is 0.93 Å. In the twenty-third C site, C(39) is bonded in a distorted single-bond geometry to one C(36) and one H(23) atom. The C(39)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(36), one N(16), and one N(18) atom. The C(40)-N(16) bond length is 1.36 Å. The C(40)-N(18) bond length is 1.33 Å. In the twenty-fifth C site, C(43) is bonded in a distorted trigonal planar geometry to one C(44), one N(2), and one N(3) atom. The C(43)-C(44) bond length is 1.48 Å. The C(43)-N(2) bond length is 1.37 Å. The C(43)-N(3) bond length is 1.32 Å. In the twenty-sixth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(47) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-C(47) bond length is 1.40 Å. In the twenty-seventh C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(25) atom. The C(45)-H(25) bond length is 0.93 Å. In the twenty-eighth C site, C(47) is bonded in a distorted single-bond geometry to one C(44) and one H(26) atom. The C(47)-H(26) bond length is 0.93 Å. In the twenty-ninth C site, C(50) is bonded in a distorted single-bond geometry to one C(52) and one H(29,31) atom. The C(50)-C(52) bond length is 1.39 Å. The C(50)-H(29,31) bond length is 0.93 Å. In the thirtieth C site, C(52) is bonded in a trigonal planar geometry to one C(50), one C(53), and one C(54) atom. The C(52)-C(53) bond length is 1.47 Å. The C(52)-C(54) bond length is 1.41 Å. In the thirty-first C site, C(53) is bonded in a distorted trigonal planar geometry to one C(52), one N(1), and one N(2) atom. The C(53)-N(1) bond length is 1.33 Å. The C(53)-N(2) bond length is 1.36 Å. In the thirty-second C site, C(54) is bonded in a distorted single-bond geometry to one C(52) and one H(29,31) atom. The C(54)-H(29,31) bond length is 0.93 Å. In the thirty-third C site, C(57) is bonded in a trigonal planar geometry to one C(58), one C(59), and one C(61) atom. The C(57)-C(58) bond length is 1.41 Å. The C(57)-C(59) bond length is 1.40 Å. The C(57)-C(61) bond length is 1.47 Å. In the thirty-fourth C site, C(58) is bonded in a distorted single-bond geometry to one C(57) and one H(33) atom. The C(58)-H(33) bond length is 0.93 Å. In the thirty-fifth C site, C(59) is bonded in a distorted single-bond geometry to one C(57) and one H(34) atom. The C(59)-H(34) bond length is 0.93 Å. In the thirty-sixth C site, C(61) is bonded in a distorted trigonal planar geometry to one C(57), one N(7), and one N(9) atom. The C(61)-N(7) bond length is 1.32 Å. The C(61)-N(9) bond length is 1.37 Å. In the thirty-seventh C site, C(64) is bonded in a distorted trigonal planar geometry to one C(70), one N(8), and one N(9) atom. The C(64)-C(70) bond length is 1.47 Å. The C(64)-N(8) bond length is 1.33 Å. The C(64)-N(9) bond length is 1.36 Å. In the thirty-eighth C site, C(65) is bonded in a distorted single-bond geometry to one C(70) and one H(37) atom. The C(65)-C(70) bond length is 1.41 Å. The C(65)-H(37) bond length is 0.93 Å. In the thirty-ninth C site, C(69) is bonded in a distorted single-bond geometry to one C(70) and one H(40) atom. The C(69)-C(70) bond length is 1.40 Å. The C(69)-H(40) bond length is 0.93 Å. In the fortieth C site, C(70) is bonded in a trigonal planar geometry to one C(64), one C(65), and one C(69) atom. In the forty-first C site, C(71) is bonded in a distorted trigonal planar geometry to one C(72), one N(13), and one N(15) atom. The C(71)-C(72) bond length is 1.47 Å. The C(71)-N(13) bond length is 1.33 Å. The C(71)-N(15) bond length is 1.36 Å. In the forty-second C site, C(72) is bonded in a trigonal planar geometry to one C(71), one C(73), and one C(74) atom. The C(72)-C(73) bond length is 1.39 Å. The C(72)-C(74) bond length is 1.39 Å. In the forty-third C site, C(73) is bonded in a distorted single-bond geometry to one C(72) and one H(41) atom. The C(73)-H(41) bond length is 0.93 Å. In the forty-fourth C site, C(74) is bonded in a distorted single-bond geometry to one C(72) and one H(42) atom. The C(74)-H(42) bond length is 0.93 Å. In the forty-fifth C site, C(78) is bonded in a trigonal planar geometry to one C(79), one C(83), and one C(84) atom. The C(78)-C(79) bond length is 1.38 Å. The C(78)-C(83) bond length is 1.48 Å. The C(78)-C(84) bond length is 1.40 Å. In the forty-sixth C site, C(79) is bonded in a distorted single-bond geometry to one C(78) and one H(45) atom. The C(79)-H(45) bond length is 0.93 Å. In the forty-seventh C site, C(83) is bonded in a distorted trigonal planar geometry to one C(78), one N(14), and one N(15) atom. The C(83)-N(14) bond length is 1.32 Å. The C(83)-N(15) bond length is 1.37 Å. In the forty-eighth C site, C(84) is bonded in a distorted single-bond geometry to one C(78) and one H(48) atom. The C(84)-H(48) bond length is 0.93 Å. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(53), and one N(3) atom. The N(1)-N(3) bond length is 1.39 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(43), and one C(53) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(8), one C(43), and one N(1) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(7), one C(1), and one C(8) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cu(6), one C(8), and one N(6) atom. The N(5)-N(6) bond length is 1.39 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(3), one C(1), and one N(5) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Cu(3), one C(61), and one N(8) atom. The N(7)-N(8) bond length is 1.39 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Cu(5), one C(64), and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(4), one C(61), and one C(64) atom. In the tenth N site, N(10) is bonded in a 3-coordinate geometry to one Cu(5), one C(22), and one N(11) atom. The N(10)-N(11) bond length is 1.41 Å. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Cu(7), one C(15), and one N(10) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Cu(2), one C(15), and one C(22) atom. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one Cu(8), one C(71), and one N(14) atom. The N(13)-N(14) bond length is 1.38 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Cu(1), one C(83), and one N(13) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Cu(6), one C(71), and one C(83) atom. In the sixteenth N site, N(16) is bonded in a trigonal planar geometry to one Cu(4), one C(32), and one C(40) atom. In the seventeenth N site, N(17) is bonded in a 3-coordinate geometry to one Cu(1), one C(32), and one N(18) atom. The N(17)-N(18) bond length is 1.37 Å. In the eighteenth N site, N(18) is bonded in a 3-coordinate geometry to one Cu(9), one C(40), and one N(17) atom. There are twenty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(37) atom. In the twelfth H site, H(23) is bonded in a single-bond geometry to one C(39) atom. In the thirteenth H site, H(25) is bonded in a single-bond geometry to one C(45) atom. In the fourteenth H site, H(26) is bonded in a single-bond geometry to one C(47) atom. In the fifteenth H site, H(29,31) is bonded in a single-bond geometry to one C(50) atom. In the sixteenth H site, H(33) is bonded in a single-bond geometry to one C(58) atom. In the seventeenth H site, H(34) is bonded in a single-bond geometry to one C(59) atom. In the eighteenth H site, H(37) is bonded in a single-bond geometry to one C(65) atom. In the nineteenth H site, H(40) is bonded in a single-bond geometry to one C(69) atom. In the twentieth H site, H(41) is bonded in a single-bond geometry to one C(73) atom. In the twenty-first H site, H(42) is bonded in a single-bond geometry to one C(74) atom. In the twenty-second H site, H(45) is bonded in a single-bond geometry to one C(79) atom. In the twenty-third H site, H(48) is bonded in a single-bond geometry to one C(84) atom. Br(1) is bonded in a distorted trigonal pyramidal geometry to one Cu(3), one Cu(5), one Cu(6), and one Cu(7) atom. Linkers: 9 Nc1ccc(C2=NC(c3ccc(N)cc3)=N[N]2)cc1 ,15 Nc1ccc(cc1)C1=[N]=C(N=N1)c1ccc(cc1)N ,24 Nc1ccc(C2=NN=C(c3ccc(N)cc3)[N]2)cc1. Metal clusters: 4 [N]1[N][Cu]2[N][N][Cu]/N=N\[Cu]([N][N][Cu]1)[N][N][Cu]/N=N\2 ,16 [Cu] ,8 [Cu][N][N][Cu][N]/N=[Cu](Br)/N=N\[Cu]. The MOF has largest included sphere 5.86 A, density 1.57 g/cm3, surface area 4358.46 m2/g, accessible volume 0.19 cm3/g

DANROC_clean

(CuC8H4(NO2)2)2CuC10H6(NO2)2(CH2)6(CH)12 is Indium-derived structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of one hundred and eight 02329_fluka molecules, fifty-four 02329_fluka molecules, nine CuC10H6(NO2)2 clusters, and nine CuC8H4(NO2)2 clusters. In each CuC10H6(NO2)2 cluster, Cu(2) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), one O(3), and one O(9) atom. The Cu(2)-N(3) bond length is 2.01 Å. The Cu(2)-N(4) bond length is 1.99 Å. The Cu(2)-O(3) bond length is 1.93 Å. The Cu(2)-O(9) bond length is 1.94 Å. There are ten inequivalent C sites. In the first C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(20) atom. The C(22)-N(3) bond length is 1.34 Å. The C(22)-H(20) bond length is 0.93 Å. In the second C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(23) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(23) bond length is 0.93 Å. In the third C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one N(3) atom. The C(26)-C(27) bond length is 1.47 Å. The C(26)-N(3) bond length is 1.35 Å. In the fourth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one C(28), and one N(4) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-N(4) bond length is 1.35 Å. In the fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(24) atom. The C(28)-H(24) bond length is 0.93 Å. In the sixth C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(25) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-H(25) bond length is 0.93 Å. In the seventh C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one H(26) atom. The C(30)-C(31) bond length is 1.40 Å. The C(30)-H(26) bond length is 0.93 Å. In the eighth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(30), one N(4), and one H(27) atom. The C(31)-N(4) bond length is 1.33 Å. The C(31)-H(27) bond length is 0.93 Å. In the ninth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(5)-O(3) bond length is 1.23 Å. The C(5)-O(4) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(10)-O(10) bond length is 1.24 Å. The C(10)-O(9) bond length is 1.28 Å. There are two inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(27), and one C(31) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(22), and one C(26) atom. There are six inequivalent H sites. In the first H site, H(20) is bonded in a single-bond geometry to one C(22) atom. In the second H site, H(23) is bonded in a single-bond geometry to one C(25) atom. In the third H site, H(24) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(25) is bonded in a single-bond geometry to one C(29) atom. In the fifth H site, H(26) is bonded in a single-bond geometry to one C(30) atom. In the sixth H site, H(27) is bonded in a single-bond geometry to one C(31) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(5) atom. In the second O site, O(4) is bonded in a single-bond geometry to one C(5) atom. In the third O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(10) atom. In the fourth O site, O(10) is bonded in a single-bond geometry to one C(10) atom. In each CuC8H4(NO2)2 cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one O(1), one O(11), and one O(7) atom. The Cu(1)-N(1) bond length is 2.01 Å. The Cu(1)-N(2) bond length is 2.03 Å. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(11) bond length is 2.32 Å. The Cu(1)-O(7) bond length is 1.94 Å. In the second Cu site, Cu(3) is bonded in a 6-coordinate geometry to one N(5), one N(6), one O(11), one O(12), one O(5), and one O(6) atom. The Cu(3)-N(5) bond length is 2.01 Å. The Cu(3)-N(6) bond length is 1.98 Å. The Cu(3)-O(11) bond length is 2.58 Å. The Cu(3)-O(12) bond length is 1.95 Å. The Cu(3)-O(5) bond length is 2.49 Å. The Cu(3)-O(6) bond length is 1.95 Å. There are sixteen inequivalent C sites. In the first C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one N(2) atom. The C(17)-C(16) bond length is 1.48 Å. The C(17)-C(18) bond length is 1.35 Å. The C(17)-N(2) bond length is 1.35 Å. In the second C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(16) atom. The C(18)-H(16) bond length is 0.93 Å. In the third C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one N(1) atom. The C(16)-C(15) bond length is 1.39 Å. The C(16)-N(1) bond length is 1.35 Å. In the fourth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(19) atom. The C(21)-N(2) bond length is 1.33 Å. The C(21)-H(19) bond length is 0.93 Å. In the fifth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(32)-O(11) bond length is 1.26 Å. The C(32)-O(12) bond length is 1.28 Å. In the sixth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(30) atom. The C(34)-N(5) bond length is 1.33 Å. The C(34)-H(30) bond length is 0.93 Å. In the seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(33) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-H(33) bond length is 0.93 Å. In the eighth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(37), one C(39), and one N(5) atom. The C(38)-C(39) bond length is 1.45 Å. The C(38)-N(5) bond length is 1.33 Å. In the ninth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(38), one C(40), and one N(6) atom. The C(39)-C(40) bond length is 1.48 Å. The C(39)-N(6) bond length is 1.36 Å. In the tenth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one H(34) atom. The C(40)-H(34) bond length is 0.93 Å. In the eleventh C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(37) atom. The C(43)-N(6) bond length is 1.31 Å. The C(43)-H(37) bond length is 0.93 Å. In the twelfth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.22 Å. In the thirteenth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(7)-O(5) bond length is 1.25 Å. The C(7)-O(6) bond length is 1.29 Å. In the fourteenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(8)-O(7) bond length is 1.29 Å. The C(8)-O(8) bond length is 1.24 Å. In the fifteenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(12)-N(1) bond length is 1.34 Å. The C(12)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(15) atom. The C(15)-H(15) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(6) is bonded in a trigonal planar geometry to one Cu(3), one C(39), and one C(43) atom. In the second N site, N(5) is bonded in a trigonal planar geometry to one Cu(3), one C(34), and one C(38) atom. In the third N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(12), and one C(16) atom. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(17), and one C(21) atom. There are eight inequivalent H sites. In the first H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the second H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the third H site, H(16) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(19) is bonded in a single-bond geometry to one C(21) atom. In the fifth H site, H(30) is bonded in a single-bond geometry to one C(34) atom. In the sixth H site, H(33) is bonded in a single-bond geometry to one C(37) atom. In the seventh H site, H(34) is bonded in a single-bond geometry to one C(40) atom. In the eighth H site, H(37) is bonded in a single-bond geometry to one C(43) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to one Cu(3) and one C(7) atom. In the fourth O site, O(6) is bonded in a water-like geometry to one Cu(3) and one C(7) atom. In the fifth O site, O(8) is bonded in a single-bond geometry to one C(8) atom. In the sixth O site, O(11) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(3), and one C(32) atom. In the seventh O site, O(12) is bonded in a water-like geometry to one Cu(3) and one C(32) atom. In the eighth O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(8) atom. Linkers: 1 [O][C]CC(CC([O])=O)CC([O])=O ,1 [O][C]C[C@@H](CC([O])=O)CC(=O)O[Cu]1(OC(=O)CC(CC(=O)O[Cu]2(OC(=O)CC(CC([O])=O)CC([O])=O)N3C=CC=CC3=C3C=CC=CN32)CC(=O)O[Cu]2(OC(=O)CC(CC([O])=O)CC([O])=O)N3C=CC=CC3=C3C=CC=CN32)N2C=CC=CC2=C2C=CC=CN21 ,4 [O]C(=O)CC(CC([O])=O)CC(=O)O[Cu]1(OC(=O)CC(CC(=O)O[Cu]2(OC(=O)CC(CC([O])=O)CC([O])=O)N3C=CC=CC3=C3C=CC=CN32)CC(=O)O[Cu]2(OC(=O)CC(CC([O])=O)CC([O])=O)N3C=CC=CC3=C3C=CC=CN32)N2C=CC=CC2=C2C=CC=CN21 ,5 [O]C(=O)CC(CC([O])=O)CC([O])=O. Metal clusters: 9 O=[C]O[Cu]O[C]O[Cu](O[C]=O)O[C]=O. The MOF has largest included sphere 8.97 A, density 1.19 g/cm3, surface area 4542.86 m2/g, accessible volume 0.42 cm3/g

VEWXAY_clean

CdH8(C2N)4(CH)8C9H8O4 is Indium-derived structured and crystallizes in the orthorhombic Ccce space group. The structure is zero-dimensional and consists of one hundred and twenty-eight 02329_fluka molecules; sixteen 1,3-dimethoxy-2,2-bis(methoxymethyl)propane molecules; and sixteen CdH8(C2N)4 clusters. In each CdH8(C2N)4 cluster, Cd(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. Both Cd(1)-N(2) bond lengths are 2.33 Å. Both Cd(1)-N(3) bond lengths are 2.35 Å. There are four inequivalent C sites. In the first C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(22) atom. The C(23)-N(3) bond length is 1.31 Å. The C(23)-H(22) bond length is 0.93 Å. In the second C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(23) atom. The C(24)-N(3) bond length is 1.33 Å. The C(24)-H(23) bond length is 0.93 Å. In the third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(10) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(12)-N(2) bond length is 1.31 Å. The C(12)-H(11) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(11), and one C(12) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(23), and one C(24) atom. There are four inequivalent H sites. In the first H site, H(22) is bonded in a single-bond geometry to one C(23) atom. In the second H site, H(23) is bonded in a single-bond geometry to one C(24) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. Linkers: 4 c1cc(OCC(COc2ccncc2)(COc2ccncc2)COc2ccncc2)ccn1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.90 A, density 0.85 g/cm3, surface area 4682.88 m2/g, accessible volume 0.67 cm3/g

TECVEE_clean

Ca3C22H18(SO7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The Ca(1)-O(1) bond length is 2.48 Å. The Ca(1)-O(3) bond length is 2.59 Å. The Ca(1)-O(4) bond length is 2.36 Å. The Ca(1)-O(5) bond length is 2.43 Å. The Ca(1)-O(6) bond length is 2.59 Å. There is one shorter (2.36 Å) and one longer (2.60 Å) Ca(1)-O(2) bond length. In the second Ca site, Ca(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms. Both Ca(2)-O(1) bond lengths are 2.31 Å. Both Ca(2)-O(3) bond lengths are 2.41 Å. Both Ca(2)-O(7) bond lengths are 2.29 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(6) atom. The C(1)-C(6) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(6) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(5), one C(6), and one H(1) atom. The C(2)-C(5) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(4), and one O(7) atom. The C(3)-C(5) bond length is 1.51 Å. The C(3)-O(4) bond length is 1.25 Å. The C(3)-O(7) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(4)-C(10) bond length is 1.51 Å. The C(4)-C(7) bond length is 1.41 Å. The C(4)-C(9) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(7) atom. The C(5)-C(7) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(9) atom. The C(6)-C(9) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one H(3); two equivalent H(4,5); and one S(1) atom. The C(8)-H(3) bond length is 0.96 Å. Both C(8)-H(4,5) bond lengths are 0.96 Å. The C(8)-S(1) bond length is 1.78 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(6) atom. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(5) atom. The C(10)-O(2) bond length is 1.27 Å. The C(10)-O(5) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one H(7), one H(8), one H(9), and one S(1) atom. The C(11)-H(7) bond length is 0.96 Å. The C(11)-H(8) bond length is 0.96 Å. The C(11)-H(9) bond length is 0.96 Å. The C(11)-S(1) bond length is 1.76 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(11), one C(8), and one O(3) atom. The S(1)-O(3) bond length is 1.53 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one C(10) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(3) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Ca(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Ca(1) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ca(2) and one C(3) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [Ca]. The MOF has largest included sphere 6.29 A, density 1.17 g/cm3, surface area 4184.63 m2/g, accessible volume 0.41 cm3/g

XAMDUM02_clean

CuH2(C3O2)2 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.95 Å. There are three inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. The C(2)-C(3) bond length is 1.49 Å. Both C(2)-C(1) bond lengths are 1.38 Å. In the second C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and two equivalent O(1) atoms. Both C(3)-O(1) bond lengths are 1.25 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. The C(1)-H(1) bond length is 0.95 Å. H(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 13.18 A, density 0.88 g/cm3, surface area 3171.19 m2/g, accessible volume 0.79 cm3/g

IZEWAN_clean

(Zn2C26H12O9)2(CH)2H2 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules and four 1333-74-0 atoms inside a Zn2C26H12O9 framework. In the Zn2C26H12O9 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form corner-sharing ZnO4 trigonal pyramids. The Zn(1)-O(1) bond length is 2.05 Å. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(6) bond length is 2.00 Å. The Zn(1)-O(7) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted corner-sharing ZnO4 trigonal pyramids. The Zn(2)-O(1) bond length is 2.00 Å. The Zn(2)-O(3) bond length is 1.96 Å. The Zn(2)-O(5) bond length is 2.01 Å. The Zn(2)-O(8) bond length is 2.11 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.43 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one O(1) atom. The C(7)-O(1) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(9) atom. The C(8)-C(13) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(4) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(14) bond length is 1.49 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(5) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(21) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(21) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(19) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(7) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(8) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one O(4) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-O(4) bond length is 1.37 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-C(20) bond length is 1.46 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(9) atom. The C(19)-H(9) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a bent 120 degrees geometry to one C(18), one O(5), and one O(6) atom. The C(20)-O(5) bond length is 1.28 Å. The C(20)-O(6) bond length is 1.25 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(12), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(26) bond length is 1.40 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(10) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(10) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-C(27) bond length is 1.49 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one O(9) atom. The C(24)-O(9) bond length is 1.39 Å. In the twenty-fifth C site, C(26) is bonded in a single-bond geometry to one C(21) and one H(12) atom. The C(26)-H(12) bond length is 0.93 Å. In the twenty-sixth C site, C(27) is bonded in a bent 120 degrees geometry to one C(23), one O(7), and one O(8) atom. The C(27)-O(7) bond length is 1.28 Å. The C(27)-O(8) bond length is 1.25 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one O(9) atom. The H(14)-O(9) bond length is 0.82 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(2), and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(17) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(20) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(20) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(27) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(27) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one C(24) and one H(14) atom. Linkers: 4 [O]C(=O)c1cc(-c2cc(-c3ccc(O)c(C([O])=O)c3)cc(-c3ccc(O)c(C([O])=O)c3)c2)ccc1[O]. Metal clusters: 8 [Zn]. The MOF has largest included sphere 9.07 A, density 0.88 g/cm3, surface area 3983.17 m2/g, accessible volume 0.69 cm3/g

UKAPUS_clean

NdPH12(C3O)7 is alpha structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NdPH12(C3O)7 cluster. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. The Nd(1)-O(1) bond length is 2.52 Å. The Nd(1)-O(2) bond length is 2.47 Å. The Nd(1)-O(3) bond length is 2.44 Å. The Nd(1)-O(4) bond length is 2.57 Å. The Nd(1)-O(5) bond length is 2.43 Å. The Nd(1)-O(7) bond length is 2.38 Å. There is one shorter (2.40 Å) and one longer (2.79 Å) Nd(1)-O(6) bond length. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(21), one C(8), and one P(1) atom. The C(1)-C(21) bond length is 1.40 Å. The C(1)-C(8) bond length is 1.40 Å. The C(1)-P(1) bond length is 1.79 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(7) and one H(1,5) atom. The C(2)-C(7) bond length is 1.40 Å. The C(2)-H(1,5) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(5), and one P(1) atom. The C(3)-C(11) bond length is 1.39 Å. The C(3)-C(5) bond length is 1.39 Å. The C(3)-P(1) bond length is 1.81 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(6), and one P(1) atom. The C(4)-C(10) bond length is 1.40 Å. The C(4)-C(6) bond length is 1.40 Å. The C(4)-P(1) bond length is 1.80 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(2,7) atom. The C(5)-H(2,7) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(4) and one H(3,6) atom. The C(6)-H(3,6) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(20), and one C(9) atom. The C(7)-C(20) bond length is 1.49 Å. The C(7)-C(9) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one H(1,5) atom. The C(9)-H(1,5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(4) and one H(3,6) atom. The C(10)-H(3,6) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(3) and one H(2,7) atom. The C(11)-H(2,7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(15) atom. The C(12)-C(13) bond length is 1.50 Å. The C(12)-C(14) bond length is 1.39 Å. The C(12)-C(15) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(1), and one O(4) atom. The C(13)-O(1) bond length is 1.26 Å. The C(13)-O(4) bond length is 1.29 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(8) atom. The C(14)-H(8) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(19) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(18) bond length is 1.39 Å. The C(16)-C(19) bond length is 1.51 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(17)-H(10) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(18)-H(11) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(3), and one O(5) atom. The C(19)-O(3) bond length is 1.26 Å. The C(19)-O(5) bond length is 1.26 Å. In the twentieth C site, C(20) is bonded in a bent 120 degrees geometry to one C(7), one O(2), and one O(6) atom. The C(20)-O(2) bond length is 1.26 Å. The C(20)-O(6) bond length is 1.28 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(1) and one H(12) atom. The C(21)-H(12) bond length is 0.95 Å. P(1) is bonded in a tetrahedral geometry to one C(1), one C(3), one C(4), and one O(7) atom. The P(1)-O(7) bond length is 1.50 Å. There are nine inequivalent H sites. In the first H site, H(1,5) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2,7) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3,6) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one C(13) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Nd(1) and one C(20) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(19) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Nd(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(19) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Nd(1) and one C(20) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Nd(1) and one P(1) atom. Linkers: 2 [O]C(=O)c1ccc(P(=O)(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 1 [O][C]O[Nd]123([O])O[C]O[Nd]([O])(O[C][O])(O[C]O1)(O[C]O2)O[C]O3. RCSR code: flu. The MOF has largest included sphere 6.99 A, density 1.14 g/cm3, surface area 3531.29 m2/g, accessible volume 0.50 cm3/g

KANMIX_clean

CuC7NH3O4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(3) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded in a distorted square pyramidal geometry to one N(2), two equivalent O(2), and two equivalent O(4) atoms. The Cu(2)-N(2) bond length is 2.13 Å. Both Cu(2)-O(2) bond lengths are 1.96 Å. Both Cu(2)-O(4) bond lengths are 1.97 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.51 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(2), and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-N(2) bond length is 1.35 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-C(8) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to two equivalent C(5) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to two equivalent C(1) atoms. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent C(4) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(6) atom. Linkers: 12 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: kgm. The MOF has largest included sphere 9.77 A, density 1.08 g/cm3, surface area 3433.17 m2/g, accessible volume 0.53 cm3/g

VEDFIV_clean

Co2C24N4H18O9 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four Co2C24N4H18O9 clusters. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(3), one N(4), one O(1), one O(2), one O(5), and one O(9) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 67°. The Co(1)-N(3) bond length is 2.18 Å. The Co(1)-N(4) bond length is 2.13 Å. The Co(1)-O(1) bond length is 2.07 Å. The Co(1)-O(2) bond length is 2.09 Å. The Co(1)-O(5) bond length is 2.08 Å. The Co(1)-O(9) bond length is 2.14 Å. In the second Co site, Co(2) is bonded to one N(1), one N(2), one O(3), one O(4), one O(6), and one O(9) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 67°. The Co(2)-N(1) bond length is 2.15 Å. The Co(2)-N(2) bond length is 2.14 Å. The Co(2)-O(3) bond length is 2.04 Å. The Co(2)-O(4) bond length is 2.08 Å. The Co(2)-O(6) bond length is 2.07 Å. The Co(2)-O(9) bond length is 2.17 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(5), and one O(7) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-O(5) bond length is 1.27 Å. The C(1)-O(7) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(9) atom. The C(2)-C(10) bond length is 1.36 Å. The C(2)-C(9) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(21), one C(4), and one C(5) atom. The C(3)-C(21) bond length is 1.51 Å. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(5) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(6), and one O(8) atom. The C(6)-C(15) bond length is 1.53 Å. The C(6)-O(6) bond length is 1.26 Å. The C(6)-O(8) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(15) and one H(3,12) atom. The C(7)-C(15) bond length is 1.43 Å. The C(7)-H(3,12) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(4) atom. The C(8)-N(3) bond length is 1.35 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(2) and one H(6) atom. The C(10)-H(6) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(7) atom. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(8) atom. The C(12)-N(4) bond length is 1.34 Å. The C(12)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(13)-N(2) bond length is 1.32 Å. The C(13)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(14)-N(1) bond length is 1.33 Å. The C(14)-H(10) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(19), one C(6), and one C(7) atom. The C(15)-C(19) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(1), and one O(4) atom. The C(16)-C(17) bond length is 1.51 Å. The C(16)-O(1) bond length is 1.26 Å. The C(16)-O(4) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(23) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(23) bond length is 1.38 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(11) atom. The C(18)-H(11) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(15) and one H(3,12) atom. The C(19)-H(3,12) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(20)-N(4) bond length is 1.32 Å. The C(20)-H(13) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(2), and one O(3) atom. The C(21)-O(2) bond length is 1.26 Å. The C(21)-O(3) bond length is 1.27 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(14) atom. The C(22)-N(1) bond length is 1.33 Å. The C(22)-H(14) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(17) and one H(15) atom. The C(23)-H(15) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(16) atom. The C(24)-N(2) bond length is 1.35 Å. The C(24)-H(16) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(2), one C(14), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(13), and one C(24) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(11), and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(12), and one C(20) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3,12) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one O(7) and one O(9) atom. The H(17)-O(7) bond length is 1.71 Å. The H(17)-O(9) bond length is 0.99 Å. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one O(8) and one O(9) atom. The H(18)-O(8) bond length is 1.65 Å. The H(18)-O(9) bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(16) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(21) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one C(21) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(16) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one C(1) and one H(17) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one C(6) and one H(18) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Co(1), one Co(2), one H(17), and one H(18) atom. Linkers: 16 [O]C(=O)c1ccncc1. Metal clusters: 4 O.O=[C]O[Co]1O[C]O[Co](O[C]=O)O[C]O1. The MOF has largest included sphere 5.73 A, density 1.07 g/cm3, surface area 3974.49 m2/g, accessible volume 0.63 cm3/g

DUZKAM_clean

Li2Mn2Cu3C39H39(NO3)6 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a 4-coordinate geometry to one C(6), one N(3), one O(3), and one O(7) atom. The Li(1)-C(6) bond length is 1.81 Å. The Li(1)-N(3) bond length is 2.20 Å. The Li(1)-O(3) bond length is 2.19 Å. The Li(1)-O(7) bond length is 1.93 Å. Mn(1) is bonded in an octahedral geometry to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(3) bond length is 2.06 Å. The Mn(1)-O(5) bond length is 2.17 Å. The Mn(1)-O(6) bond length is 2.08 Å. The Mn(1)-O(7) bond length is 1.96 Å. The Mn(1)-O(8) bond length is 2.02 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Cu(1)-N(1) bond lengths are 2.29 Å. Both Cu(1)-O(1) bond lengths are 1.92 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(2) and two equivalent O(4) atoms. Both Cu(2)-N(2) bond lengths are 1.79 Å. Both Cu(2)-O(4) bond lengths are 2.20 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent O(9) atoms. Both Cu(3)-N(3) bond lengths are 2.24 Å. Both Cu(3)-O(9) bond lengths are 1.94 Å. There are twenty-four inequivalent C sites. In the first C site, C(22) is bonded in a trigonal planar geometry to one C(23) and two equivalent C(10) atoms. The C(22)-C(23) bond length is 1.59 Å. Both C(22)-C(10) bond lengths are 1.39 Å. In the second C site, C(23) is bonded in a 6-coordinate geometry to one C(22), two equivalent H(13), two equivalent H(14), and two equivalent H(15) atoms. Both C(23)-H(13) bond lengths are 0.98 Å. Both C(23)-H(14) bond lengths are 0.98 Å. Both C(23)-H(15) bond lengths are 0.98 Å. In the third C site, C(24) is bonded in a single-bond geometry to two equivalent C(11) and one H(21) atom. Both C(24)-C(11) bond lengths are 1.59 Å. The C(24)-H(21) bond length is 0.95 Å. In the fourth C site, C(16) is bonded in a trigonal planar geometry to one C(21) and two equivalent C(7) atoms. The C(16)-C(21) bond length is 1.59 Å. Both C(16)-C(7) bond lengths are 1.42 Å. In the fifth C site, C(17) is bonded in a single-bond geometry to two equivalent C(8) and one H(19) atom. Both C(17)-C(8) bond lengths are 1.49 Å. The C(17)-H(19) bond length is 0.95 Å. In the sixth C site, C(18) is bonded in a trigonal planar geometry to one C(19) and two equivalent C(9) atoms. The C(18)-C(19) bond length is 1.49 Å. Both C(18)-C(9) bond lengths are 1.45 Å. In the seventh C site, C(19) is bonded in a 6-coordinate geometry to one C(18), two equivalent H(10), two equivalent H(11), and two equivalent H(12) atoms. Both C(19)-H(10) bond lengths are 0.98 Å. Both C(19)-H(11) bond lengths are 0.98 Å. Both C(19)-H(12) bond lengths are 0.98 Å. In the eighth C site, C(20) is bonded in a single-bond geometry to two equivalent C(12) and one H(20) atom. Both C(20)-C(12) bond lengths are 1.62 Å. The C(20)-H(20) bond length is 0.95 Å. In the ninth C site, C(21) is bonded in a 6-coordinate geometry to one C(16), two equivalent H(16), two equivalent H(17), and two equivalent H(18) atoms. Both C(21)-H(16) bond lengths are 0.98 Å. Both C(21)-H(17) bond lengths are 0.98 Å. Both C(21)-H(18) bond lengths are 0.98 Å. In the tenth C site, C(1) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.20 Å. The C(1)-O(2) bond length is 1.34 Å. In the eleventh C site, C(2) is bonded in a water-like geometry to one N(1) and one O(3) atom. The C(2)-N(1) bond length is 1.19 Å. The C(2)-O(3) bond length is 1.34 Å. In the twelfth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one O(6) atom. The C(3)-C(4) bond length is 1.59 Å. The C(3)-N(2) bond length is 1.44 Å. The C(3)-O(6) bond length is 1.51 Å. In the thirteenth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(5) atom. The C(4)-O(4) bond length is 1.30 Å. The C(4)-O(5) bond length is 1.53 Å. In the fourteenth C site, C(5) is bonded in a distorted T-shaped geometry to one C(6), one O(8), and one O(9) atom. The C(5)-C(6) bond length is 1.62 Å. The C(5)-O(8) bond length is 1.41 Å. The C(5)-O(9) bond length is 1.25 Å. In the fifteenth C site, C(6) is bonded in a 3-coordinate geometry to one Li(1), one C(5), one N(3), and one O(7) atom. The C(6)-N(3) bond length is 1.30 Å. The C(6)-O(7) bond length is 1.66 Å. In the sixteenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(16), one C(8), and one N(1) atom. The C(7)-C(8) bond length is 1.30 Å. The C(7)-N(1) bond length is 1.57 Å. In the seventeenth C site, C(8) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(7) atom. The C(8)-C(14) bond length is 1.59 Å. In the eighteenth C site, C(9) is bonded in a 3-coordinate geometry to one C(12), one C(18), and one N(2) atom. The C(9)-C(12) bond length is 1.27 Å. The C(9)-N(2) bond length is 1.54 Å. In the nineteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(22), and one N(3) atom. The C(10)-C(11) bond length is 1.50 Å. The C(10)-N(3) bond length is 1.52 Å. In the twentieth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(15), and one C(24) atom. The C(11)-C(15) bond length is 1.43 Å. In the twenty-first C site, C(12) is bonded in a 3-coordinate geometry to one C(13), one C(20), and one C(9) atom. The C(12)-C(13) bond length is 1.49 Å. In the twenty-second C site, C(13) is bonded in a trigonal non-coplanar geometry to one C(12); one H(1); and two equivalent H(2,3) atoms. The C(13)-H(1) bond length is 0.98 Å. Both C(13)-H(2,3) bond lengths are 0.98 Å. In the twenty-third C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(8), one H(4), one H(5), and one H(6) atom. The C(14)-H(4) bond length is 0.98 Å. The C(14)-H(5) bond length is 0.98 Å. The C(14)-H(6) bond length is 0.98 Å. In the twenty-fourth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(11), one H(7), one H(8), and one H(9) atom. The C(15)-H(7) bond length is 0.98 Å. The C(15)-H(8) bond length is 0.98 Å. The C(15)-H(9) bond length is 0.98 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(2), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(3), and one C(9) atom. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Li(1), one Cu(3), one C(10), and one C(6) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(13) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(16) is bonded in a distorted single-bond geometry to one C(21), one H(17), and one H(18) atom. The H(16)-H(17) bond length is 0.95 Å. The H(16)-H(18) bond length is 0.89 Å. In the sixteenth H site, H(17) is bonded in a distorted rectangular see-saw-like geometry to one C(21), one H(16), and two equivalent H(17) atoms. There is one shorter (0.88 Å) and one longer (0.90 Å) H(17)-H(17) bond length. In the seventeenth H site, H(18) is bonded in a distorted single-bond geometry to one C(21) and one H(16) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(17) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(24) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one C(2) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Cu(2) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Mn(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one C(6) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(5) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(5) atom. Linkers: 8 C.Cc1cc(C)c([N]C(=O)[C]([O])[O])[c]c1[N]C(=O)[C]([O])[O].[H].[H] ,3 C[C]1C=C(C)[C]([N]C(=O)[C]([O])[O])[C][C]1[N]C(=O)[C]([O])[O].[CH2].[H].[H].[H].[H] ,7 C.Cc1cc(C)c([N][C]([O])C([O])=O)[c]c1[N][C]([O])C([O])=O.[H].[H] ,5 C[C]1C=C(C)[C]([N]C(=O)[C]([O])[O])[C][C]1[N]C(=O)[C]([O])[O].[CH2].[H].[H].[H][H] ,1 C.Cc1cc(C)c([N][C]([O])C([O])=O)[c]c1[N][C]([O])C([O])=O.[H][H]. Metal clusters: 16 [Li] ,16 [Mn] ,24 [Cu]. The MOF has largest included sphere 21.49 A, density 0.76 g/cm3, surface area 3861.52 m2/g, accessible volume 0.93 cm3/g

FASVIH_clean

Cu2C7H2O6CH crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a Cu2C7H2O6 framework. In the Cu2C7H2O6 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(6), and two equivalent O(5) atoms to form distorted edge-sharing CuO5 trigonal bipyramids. The Cu(1)-O(1) bond length is 1.92 Å. The Cu(1)-O(3) bond length is 1.97 Å. The Cu(1)-O(6) bond length is 2.30 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Cu(1)-O(5) bond length. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), one O(5), and one O(6) atom. The Cu(2)-O(2) bond length is 2.35 Å. The Cu(2)-O(4) bond length is 1.92 Å. The Cu(2)-O(5) bond length is 1.99 Å. The Cu(2)-O(6) bond length is 1.90 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one O(6) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-O(6) bond length is 1.32 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.42 Å. The C(6)-C(8) bond length is 1.48 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.27 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one C(5) atom. Linkers: 4 [O]C(=O)c1ccc([O])c(C([O])=O)c1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 7.36 A, density 1.29 g/cm3, surface area 2934.36 m2/g, accessible volume 0.45 cm3/g

ATEYED_clean

CoH28(C7N2)4 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CoH28(C7N2)4 clusters. Co(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(3) atoms. Both Co(1)-N(1) bond lengths are 2.15 Å. Both Co(1)-N(3) bond lengths are 2.13 Å. There are fourteen inequivalent C sites. In the first C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(14) atom. The C(13)-C(11) bond length is 1.50 Å. The C(13)-C(12) bond length is 1.39 Å. The C(13)-C(14) bond length is 1.38 Å. In the second C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(14) atom. The C(14)-H(14) bond length is 0.93 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(2)-N(1) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.93 Å. In the fifth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(3)-N(2) bond length is 1.36 Å. The C(3)-H(3) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a 3-coordinate geometry to one C(5); one N(2); and two equivalent H(4,5) atoms. The C(4)-C(5) bond length is 1.51 Å. The C(4)-N(2) bond length is 1.46 Å. Both C(4)-H(4,5) bond lengths are 0.97 Å. In the seventh C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.39 Å. In the eighth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(6) atom. The C(6)-H(6) bond length is 0.93 Å. In the ninth C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(7) atom. The C(7)-H(7) bond length is 0.93 Å. In the tenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(8)-N(3) bond length is 1.35 Å. The C(8)-H(8) bond length is 0.93 Å. In the eleventh C site, C(9) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(9) atom. The C(9)-N(3) bond length is 1.31 Å. The C(9)-N(4) bond length is 1.33 Å. The C(9)-H(9) bond length is 0.93 Å. In the twelfth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(10) atom. The C(10)-N(4) bond length is 1.36 Å. The C(10)-H(10) bond length is 0.93 Å. In the thirteenth C site, C(11) is bonded in a 3-coordinate geometry to one C(13); one N(4); and two equivalent H(11,12) atoms. The C(11)-N(4) bond length is 1.47 Å. Both C(11)-H(11,12) bond lengths are 0.97 Å. In the fourteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(13) atom. The C(12)-H(13) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(9) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(11,12) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(12) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. Linkers: 8 c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1. Metal clusters: 4 [Co]. The MOF has largest included sphere 7.47 A, density 0.47 g/cm3, surface area 5577.80 m2/g, accessible volume 1.62 cm3/g

DUWRAQ_clean

Mg2C3PHO10 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(10), one O(3), one O(5), one O(7), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and an edgeedge with one Mg(2)O5 square pyramid. The Mg(1)-O(1) bond length is 2.07 Å. The Mg(1)-O(10) bond length is 2.15 Å. The Mg(1)-O(3) bond length is 1.98 Å. The Mg(1)-O(5) bond length is 2.13 Å. The Mg(1)-O(7) bond length is 2.10 Å. The Mg(1)-O(9) bond length is 2.15 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), one O(6), one O(8), and one O(9) atom to form MgO5 square pyramids that share corners with two equivalent P(1)O4 tetrahedra and an edgeedge with one Mg(1)O6 octahedra. The Mg(2)-O(1) bond length is 2.07 Å. The Mg(2)-O(2) bond length is 1.96 Å. The Mg(2)-O(6) bond length is 2.18 Å. The Mg(2)-O(8) bond length is 2.12 Å. The Mg(2)-O(9) bond length is 2.15 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(1)-O(5) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(2)-O(7) bond length is 1.25 Å. The C(2)-O(8) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(3)-O(10) bond length is 1.23 Å. The C(3)-O(9) bond length is 1.26 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 37-52°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.59 Å. H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.82 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one Mg(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(3) atom. Linkers: 2 [O]C(=O)C([O])=O. Metal clusters: 4 [Mg]. The MOF has largest included sphere 4.19 A, density 1.66 g/cm3, surface area 3233.20 m2/g, accessible volume 0.20 cm3/g

EWESAC_clean

ZnC12H8(NO2)2C8N2H6O is Indium-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of sixteen C8N2H6O clusters and eight ZnC12H8(NO2)2 clusters. In each C8N2H6O cluster, there are eight inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(9)-C(8) bond length is 1.37 Å. The C(9)-H(6) bond length is 0.93 Å. In the second C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(12)-C(8) bond length is 1.36 Å. The C(12)-H(9) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(2) bond length is 1.37 Å. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(2), and one O(1) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-O(1) bond length is 1.22 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(7) bond length is 1.46 Å. In the eighth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(3), and one H(5) atom. The C(7)-N(3) bond length is 1.27 Å. The C(7)-H(5) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a 2-coordinate geometry to one C(6), one N(3), and one H(14) atom. The N(2)-N(3) bond length is 1.38 Å. The N(2)-H(14) bond length is 0.87 Å. In the second N site, N(3) is bonded in a distorted bent 120 degrees geometry to one C(7) and one N(2) atom. There are six inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. O(1) is bonded in a single-bond geometry to one C(6) atom. In each ZnC12H8(NO2)2 cluster, Zn(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(4), one O(2), one O(4), and one O(5) atom. The Zn(1)-N(1) bond length is 2.22 Å. The Zn(1)-N(4) bond length is 2.20 Å. The Zn(1)-O(2) bond length is 1.99 Å. The Zn(1)-O(4) bond length is 2.00 Å. The Zn(1)-O(5) bond length is 1.99 Å. There are twelve inequivalent C sites. In the first C site, C(17) is bonded in a single-bond geometry to one C(16) and one H(12) atom. The C(17)-C(16) bond length is 1.38 Å. The C(17)-H(12) bond length is 0.93 Å. In the second C site, C(19) is bonded in a bent 120 degrees geometry to one C(16), one O(2), and one O(3) atom. The C(19)-C(16) bond length is 1.51 Å. The C(19)-O(2) bond length is 1.27 Å. The C(19)-O(3) bond length is 1.24 Å. In the third C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one H(13) atom. The C(18)-C(13) bond length is 1.37 Å. The C(18)-H(13) bond length is 0.93 Å. In the fourth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(4), and one O(5) atom. The C(20)-C(13) bond length is 1.49 Å. The C(20)-O(4) bond length is 1.23 Å. The C(20)-O(5) bond length is 1.27 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the sixth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(7) atom. The C(10)-N(4) bond length is 1.30 Å. The C(10)-H(7) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(8) atom. The C(11)-N(4) bond length is 1.33 Å. The C(11)-H(8) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(20) atom. The C(13)-C(14) bond length is 1.39 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(14)-H(10) bond length is 0.93 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(11) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(19) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(11) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a water-like geometry to one Zn(1) and one C(19) atom. In the second O site, O(3) is bonded in a single-bond geometry to one C(19) atom. In the third O site, O(4) is bonded in a distorted linear geometry to one Zn(1) and one C(20) atom. In the fourth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(20) atom. Linkers: 14 [O]C(=O)c1ccc(C([O])=O)cc1 ,2 [O]C(=O)c1ccc([C]=O)cc1 ,16 O=C(N/N=C/c1ccncc1)c1ccncc1. Metal clusters: 8 O=[C]O[Zn]1O[C]O[Zn](O[C]=O)O[C]O1. The MOF has largest included sphere 4.96 A, density 1.29 g/cm3, surface area 4579.54 m2/g, accessible volume 0.33 cm3/g

LOBHAM_clean

Ni3C30H26(N6O7)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(6), one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing NiN2O4 octahedra. The corner-sharing octahedral tilt angles are 72°. The Ni(1)-N(1) bond length is 2.06 Å. The Ni(1)-N(6) bond length is 2.07 Å. The Ni(1)-O(1) bond length is 2.14 Å. The Ni(1)-O(2) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.00 Å. The Ni(1)-O(6) bond length is 2.07 Å. In the second Ni site, Ni(2) is bonded to two equivalent N(2), two equivalent N(5), and two equivalent O(1) atoms to form corner-sharing NiN4O2 octahedra. The corner-sharing octahedral tilt angles are 72°. Both Ni(2)-N(2) bond lengths are 2.09 Å. Both Ni(2)-N(5) bond lengths are 2.08 Å. Both Ni(2)-O(1) bond lengths are 2.06 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(3) atom. The C(1)-N(1) bond length is 1.30 Å. The C(1)-N(3) bond length is 1.36 Å. The C(1)-H(3) bond length is 0.94 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(4) atom. The C(2)-N(2) bond length is 1.30 Å. The C(2)-N(3) bond length is 1.35 Å. The C(2)-H(4) bond length is 0.94 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(5,6) atoms. The C(3)-N(3) bond length is 1.47 Å. Both C(3)-H(5,6) bond lengths are 0.98 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(7,8) atoms. The C(4)-N(4) bond length is 1.47 Å. Both C(4)-H(7,8) bond lengths are 0.98 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(9) atom. The C(5)-N(4) bond length is 1.35 Å. The C(5)-N(5) bond length is 1.31 Å. The C(5)-H(9) bond length is 0.94 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(10) atom. The C(6)-N(4) bond length is 1.35 Å. The C(6)-N(6) bond length is 1.30 Å. The C(6)-H(10) bond length is 0.94 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(8) atom. The C(7)-C(12) bond length is 1.39 Å. The C(7)-C(13) bond length is 1.51 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(11) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(11) bond length is 0.94 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(12) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(12) bond length is 0.94 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(15) bond length is 1.49 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(7), and one H(13) atom. The C(12)-H(13) bond length is 0.94 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(2), and one O(3) atom. The C(13)-O(2) bond length is 1.25 Å. The C(13)-O(3) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(4), and one O(5) atom. The C(14)-O(4) bond length is 1.26 Å. The C(14)-O(5) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(6), and one O(7) atom. The C(15)-O(6) bond length is 1.26 Å. The C(15)-O(7) bond length is 1.27 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ni(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ni(2), one C(2), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(6) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ni(2), one C(5), and one N(6) atom. The N(5)-N(6) bond length is 1.38 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Ni(1), one C(6), and one N(5) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(3) atom. The H(1)-O(1) bond length is 0.94 Å. The H(1)-O(3) bond length is 1.61 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(7) atom. The H(2)-O(1) bond length is 0.86 Å. The H(2)-O(7) bond length is 1.69 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(7,8) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(6) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(12) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ni(1), one Ni(2), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(13) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(13) and one H(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(14) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one C(15) and one H(2) atom. Linkers: 4 c1nncn1CCn1cnnc1 ,4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O.O.O=[C]O[Ni]1(O[C]=O)(O[C]=O)[N]N=[Ni]2(N=N1)N=N[Ni](O[C]=O)(O[C]=O)(O[C]=O)N=N2. The MOF has largest included sphere 7.01 A, density 1.02 g/cm3, surface area 3979.31 m2/g, accessible volume 0.53 cm3/g

WIHTEO_clean

EuH4(CO2)4 crystallizes in the orthorhombic C222_1 space group. Eu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Eu(1)-O(1) bond lengths are 2.46 Å. Both Eu(1)-O(2) bond lengths are 2.45 Å. Both Eu(1)-O(3) bond lengths are 2.39 Å. Both Eu(1)-O(4) bond lengths are 2.34 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(2), and one O(3) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(2) bond length is 1.23 Å. The C(1)-O(3) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(1) atoms. The C(2)-H(2) bond length is 0.93 Å. Both C(2)-O(1) bond lengths are 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3) and two equivalent O(4) atoms. The C(3)-H(3) bond length is 0.93 Å. Both C(3)-O(4) bond lengths are 1.22 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Eu(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(3) atom. Linkers: 14 [O]C=O. Metal clusters: 4 [Eu]. The MOF has largest included sphere 4.03 A, density 2.05 g/cm3, surface area 2702.90 m2/g, accessible volume 0.16 cm3/g

TUCJAD_clean

MnC6H2SO4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one O(1), one O(12), and one O(5) atom. The Mn(1)-O(1) bond length is 2.07 Å. The Mn(1)-O(12) bond length is 2.12 Å. The Mn(1)-O(5) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form corner-sharing MnO6 octahedra. The Mn(2)-O(2) bond length is 2.12 Å. The Mn(2)-O(4) bond length is 2.11 Å. The Mn(2)-O(5) bond length is 2.32 Å. The Mn(2)-O(6) bond length is 2.26 Å. The Mn(2)-O(8) bond length is 2.15 Å. The Mn(2)-O(9) bond length is 2.11 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(3), one O(7), and one O(9) atom to form distorted corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. The Mn(3)-O(10) bond length is 2.26 Å. The Mn(3)-O(11) bond length is 2.11 Å. The Mn(3)-O(3) bond length is 2.12 Å. The Mn(3)-O(7) bond length is 2.09 Å. The Mn(3)-O(9) bond length is 2.36 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one S(3) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-C(5) bond length is 1.48 Å. The C(1)-S(3) bond length is 1.72 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(6), and one S(3) atom. The C(4)-C(6) bond length is 1.49 Å. The C(4)-S(3) bond length is 1.71 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(8), and one S(1) atom. The C(7)-C(11) bond length is 1.46 Å. The C(7)-C(8) bond length is 1.36 Å. The C(7)-S(1) bond length is 1.72 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(8)-H(3) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(9)-C(10) bond length is 1.36 Å. The C(9)-H(4) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(12), one C(9), and one S(1) atom. The C(10)-C(12) bond length is 1.49 Å. The C(10)-S(1) bond length is 1.72 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.28 Å. The C(11)-O(6) bond length is 1.25 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.26 Å. The C(12)-O(8) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(17), and one S(2) atom. The C(13)-C(14) bond length is 1.36 Å. The C(13)-C(17) bond length is 1.46 Å. The C(13)-S(2) bond length is 1.71 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(14)-H(5) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(6) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-H(6) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(18), and one S(2) atom. The C(16)-C(18) bond length is 1.46 Å. The C(16)-S(2) bond length is 1.73 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(9) atom. The C(17)-O(10) bond length is 1.25 Å. The C(17)-O(9) bond length is 1.27 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.26 Å. The C(18)-O(12) bond length is 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(10) and one C(7) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(13) and one C(16) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(1) and one C(4) atom. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one C(17) atom. In the second O site, O(10) is bonded in an L-shaped geometry to one Mn(3) and one C(17) atom. In the third O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one C(18) atom. In the fourth O site, O(12) is bonded in a water-like geometry to one Mn(1) and one C(18) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(5) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(5) atom. In the seventh O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(6) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(6) atom. In the ninth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(11) atom. In the tenth O site, O(6) is bonded in an L-shaped geometry to one Mn(2) and one C(11) atom. In the eleventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(12) atom. In the twelfth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(12) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 12 [Mn]. The MOF has largest included sphere 5.76 A, density 1.22 g/cm3, surface area 3579.73 m2/g, accessible volume 0.38 cm3/g

WABVIF01_clean

Cu(CO3)2 crystallizes in the tetragonal P-4n2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.96 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.94 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.26 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(1) atom. Linkers: 8 [O]C([O])=O. Metal clusters: 4 [Cu]. The MOF has largest included sphere 5.89 A, density 1.23 g/cm3, surface area 3683.56 m2/g, accessible volume 0.51 cm3/g

HAKWAU_clean

Mg3CuC21N3H9O13 crystallizes in the hexagonal P-62c space group. Mg(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MgO5 square pyramids. The Mg(1)-O(3) bond length is 2.03 Å. Both Mg(1)-O(1) bond lengths are 2.09 Å. Both Mg(1)-O(2) bond lengths are 2.09 Å. Cu(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 1.99 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.52 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.25 Å. The C(3)-O(2) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Mg(1) and one C(3) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(3) atom. Linkers: 5 [O]C(=O)C1=CC(C([O])=O)=CN([Cu](N2[CH]C(C([O])=O)=CC(C([O])=O)=C2)N2[CH]C(C([O])=O)=CC(C([O])=O)=C2)[CH]1. Metal clusters: 2 O=[C]O[Mg].O=[C]O[Mg]O[Mg]O[C]=O.[O][C]=O.[O][C]=O.[O][C]=O. RCSR code: nia. The MOF has largest included sphere 7.77 A, density 0.97 g/cm3, surface area 3915.35 m2/g, accessible volume 0.62 cm3/g

TIPZOJ_clean

Ag7C18N4H10(O2F)3 crystallizes in the monoclinic P2_1/c space group. There are seven inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one O(1) atom. The Ag(1)-C(7) bond length is 2.41 Å. The Ag(1)-C(8) bond length is 2.45 Å. The Ag(1)-O(1) bond length is 2.33 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one C(8), one O(2), and one O(3) atom. The Ag(2)-C(8) bond length is 2.40 Å. The Ag(2)-O(2) bond length is 2.41 Å. The Ag(2)-O(3) bond length is 2.25 Å. In the third Ag site, Ag(3) is bonded in a 3-coordinate geometry to one C(7), one N(4), and one O(6) atom. The Ag(3)-C(7) bond length is 2.31 Å. The Ag(3)-N(4) bond length is 2.42 Å. The Ag(3)-O(6) bond length is 2.28 Å. In the fourth Ag site, Ag(4) is bonded in a distorted bent 120 degrees geometry to one C(7) and one C(8) atom. The Ag(4)-C(7) bond length is 2.22 Å. The Ag(4)-C(8) bond length is 2.49 Å. In the fifth Ag site, Ag(5) is bonded in a distorted rectangular see-saw-like geometry to one C(6), one C(7), one N(3), and one O(1) atom. The Ag(5)-C(6) bond length is 2.43 Å. The Ag(5)-C(7) bond length is 2.29 Å. The Ag(5)-N(3) bond length is 2.22 Å. The Ag(5)-O(1) bond length is 2.51 Å. In the sixth Ag site, Ag(6) is bonded in a distorted bent 150 degrees geometry to one C(7), one C(8), and one O(5) atom. The Ag(6)-C(7) bond length is 2.70 Å. The Ag(6)-C(8) bond length is 2.14 Å. The Ag(6)-O(5) bond length is 2.16 Å. In the seventh Ag site, Ag(7) is bonded in a 6-coordinate geometry to one C(15), one C(8), one N(1), one N(2), one O(3), and one O(4) atom. The Ag(7)-C(15) bond length is 2.54 Å. The Ag(7)-C(8) bond length is 2.45 Å. The Ag(7)-N(1) bond length is 2.35 Å. The Ag(7)-N(2) bond length is 2.40 Å. The Ag(7)-O(3) bond length is 2.45 Å. The Ag(7)-O(4) bond length is 2.48 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(18), one C(2), and one N(2) atom. The C(1)-C(18) bond length is 1.39 Å. The C(1)-C(2) bond length is 1.49 Å. The C(1)-N(2) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.23 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(3), and one H(8) atom. The C(3)-C(5) bond length is 1.38 Å. The C(3)-N(3) bond length is 1.33 Å. The C(3)-H(8) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one C(12), one F(1), one F(2), and one F(3) atom. The C(4)-C(12) bond length is 1.52 Å. The C(4)-F(1) bond length is 1.30 Å. The C(4)-F(2) bond length is 1.23 Å. The C(4)-F(3) bond length is 1.21 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(10), one C(3), and one N(4) atom. The C(5)-C(10) bond length is 1.50 Å. The C(5)-N(4) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one Ag(5), one C(11), and one C(7) atom. The C(6)-C(11) bond length is 1.45 Å. The C(6)-C(7) bond length is 1.23 Å. In the seventh C site, C(7) is bonded in a 6-coordinate geometry to one Ag(1), one Ag(3), one Ag(4), one Ag(5), one Ag(6), and one C(6) atom. In the eighth C site, C(8) is bonded in a 6-coordinate geometry to one Ag(1), one Ag(2), one Ag(4), one Ag(6), one Ag(7), and one C(15) atom. The C(8)-C(15) bond length is 1.20 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(1) atom. The C(9)-N(4) bond length is 1.33 Å. The C(9)-H(1) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(6) atom. The C(10)-O(1) bond length is 1.25 Å. The C(10)-O(6) bond length is 1.23 Å. In the eleventh C site, C(11) is bonded in a water-like geometry to one C(6) and two equivalent H(3,9) atoms. Both C(11)-H(3,9) bond lengths are 0.97 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(4), one O(2), and one O(5) atom. The C(12)-O(2) bond length is 1.20 Å. The C(12)-O(5) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(1), and one H(5) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-N(1) bond length is 1.34 Å. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(2), and one H(2) atom. The C(14)-N(2) bond length is 1.33 Å. The C(14)-H(2) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a 3-coordinate geometry to one Ag(7), one C(17), and one C(8) atom. The C(15)-C(17) bond length is 1.48 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(6) atom. The C(16)-N(3) bond length is 1.34 Å. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a water-like geometry to one C(15) and two equivalent H(4,7) atoms. Both C(17)-H(4,7) bond lengths are 0.97 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(1), and one H(10) atom. The C(18)-N(1) bond length is 1.31 Å. The C(18)-H(10) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(7), one C(13), and one C(18) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(7), one C(1), and one C(14) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(5), one C(16), and one C(3) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(5), and one C(9) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(3,9) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4,7) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(5), and one C(10) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ag(2) and one C(12) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one Ag(7), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ag(7) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ag(6) and one C(12) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ag(3) and one C(10) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(4) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(4) atom. In the third F site, F(3) is bonded in a single-bond geometry to one C(4) atom. Linkers: 7 [O]C(=O)c1cnccn1. Metal clusters: 28 [Ag]. The MOF has largest included sphere 4.94 A, density 2.53 g/cm3, surface area 2058.42 m2/g, accessible volume 0.15 cm3/g

YABPAU_clean

MgC6H2SO4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing MgO6 octahedra. The Mg(1)-O(1) bond length is 2.24 Å. The Mg(1)-O(11) bond length is 2.02 Å. The Mg(1)-O(3) bond length is 2.04 Å. The Mg(1)-O(4) bond length is 2.02 Å. The Mg(1)-O(6) bond length is 2.15 Å. The Mg(1)-O(7) bond length is 2.07 Å. In the second Mg site, Mg(2) is bonded to one O(11), one O(12), one O(2), one O(8), and one O(9) atom to form distorted corner-sharing MgO5 square pyramids. The corner-sharing octahedral tilt angles are 69°. The Mg(2)-O(11) bond length is 2.26 Å. The Mg(2)-O(12) bond length is 2.16 Å. The Mg(2)-O(2) bond length is 2.01 Å. The Mg(2)-O(8) bond length is 2.04 Å. The Mg(2)-O(9) bond length is 1.99 Å. In the third Mg site, Mg(3) is bonded in a distorted T-shaped geometry to one O(1), one O(10), and one O(5) atom. The Mg(3)-O(1) bond length is 2.08 Å. The Mg(3)-O(10) bond length is 2.01 Å. The Mg(3)-O(5) bond length is 1.97 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(11), and one O(12) atom. The C(1)-C(7) bond length is 1.47 Å. The C(1)-O(11) bond length is 1.27 Å. The C(1)-O(12) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(9) atom. The C(2)-C(13) bond length is 1.48 Å. The C(2)-O(10) bond length is 1.26 Å. The C(2)-O(9) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(10) and one H(1) atom. The C(3)-C(10) bond length is 1.36 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(2), and one O(7) atom. The C(4)-C(10) bond length is 1.49 Å. The C(4)-O(2) bond length is 1.25 Å. The C(4)-O(7) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(1), and one O(6) atom. The C(5)-C(12) bond length is 1.48 Å. The C(5)-O(1) bond length is 1.28 Å. The C(5)-O(6) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(4), and one O(8) atom. The C(6)-C(8) bond length is 1.49 Å. The C(6)-O(4) bond length is 1.26 Å. The C(6)-O(8) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(18), and one S(3) atom. The C(7)-C(18) bond length is 1.36 Å. The C(7)-S(3) bond length is 1.71 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(15), one C(6), and one S(2) atom. The C(8)-C(15) bond length is 1.36 Å. The C(8)-S(2) bond length is 1.72 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(5) atom. The C(9)-C(11) bond length is 1.49 Å. The C(9)-O(3) bond length is 1.25 Å. The C(9)-O(5) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(3), one C(4), and one S(1) atom. The C(10)-S(1) bond length is 1.72 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(16), one C(9), and one S(2) atom. The C(11)-C(16) bond length is 1.36 Å. The C(11)-S(2) bond length is 1.73 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(14), one C(5), and one S(1) atom. The C(12)-C(14) bond length is 1.37 Å. The C(12)-S(1) bond length is 1.72 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(17), one C(2), and one S(3) atom. The C(13)-C(17) bond length is 1.37 Å. The C(13)-S(3) bond length is 1.71 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(2) atom. The C(14)-H(2) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(15)-H(3) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(16)-H(4) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(17)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(18)-H(6) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(18) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(10) and one C(12) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(11) and one C(8) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(13) and one C(7) atom. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(2) atom. In the second O site, O(10) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(2) atom. In the third O site, O(11) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(1) atom. In the fourth O site, O(12) is bonded in an L-shaped geometry to one Mg(2) and one C(1) atom. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(3), and one C(5) atom. In the sixth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(4) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(9) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(6) atom. In the ninth O site, O(5) is bonded in a bent 150 degrees geometry to one Mg(3) and one C(9) atom. In the tenth O site, O(6) is bonded in an L-shaped geometry to one Mg(1) and one C(5) atom. In the eleventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(4) atom. In the twelfth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(6) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 12 [Mg]. The MOF has largest included sphere 5.83 A, density 1.07 g/cm3, surface area 4133.49 m2/g, accessible volume 0.38 cm3/g

GUQTOB_clean

Zn3CP2O10 crystallizes in the triclinic P-1 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. The Zn(1)-O(1) bond length is 1.93 Å. The Zn(1)-O(3) bond length is 2.07 Å. The Zn(1)-O(4) bond length is 2.24 Å. There is one shorter (1.99 Å) and one longer (2.03 Å) Zn(1)-O(2) bond length. In the second Zn site, Zn(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and a cornercorner with one Zn(3)O5 trigonal bipyramid. The Zn(2)-O(4) bond length is 1.93 Å. The Zn(2)-O(5) bond length is 1.92 Å. The Zn(2)-O(6) bond length is 1.94 Å. The Zn(2)-O(7) bond length is 2.03 Å. In the third Zn site, Zn(3) is bonded to one O(10), one O(3), one O(7), one O(8), and one O(9) atom to form ZnO5 trigonal bipyramids that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zn(3)-O(10) bond length is 2.16 Å. The Zn(3)-O(3) bond length is 2.06 Å. The Zn(3)-O(7) bond length is 2.03 Å. The Zn(3)-O(8) bond length is 1.97 Å. The Zn(3)-O(9) bond length is 2.04 Å. C(1) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(1)-O(10) bond length is 1.24 Å. The C(1)-O(9) bond length is 1.27 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra and corners with two equivalent Zn(3)O5 trigonal bipyramids. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra and a cornercorner with one Zn(3)O5 trigonal bipyramid. The P(2)-O(1) bond length is 1.49 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.53 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Zn(2), one Zn(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(1) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Zn(3) and one C(1) atom. Linkers: 1 [O]C(=O)C([O])=O. Metal clusters: 6 [Zn]. The MOF has largest included sphere 3.95 A, density 2.71 g/cm3, surface area 2256.17 m2/g, accessible volume 0.14 cm3/g

GEFFUT_clean

Co3C56H26(N4O3)4(CH)18 crystallizes in the monoclinic Cc space group. The structure consists of seventy-two 02329_fluka molecules inside a Co3C56H26(N4O3)4 framework. In the Co3C56H26(N4O3)4 framework, there are three inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(5), one N(6), one O(5), and one O(6) atom. The Co(1)-N(1) bond length is 2.15 Å. The Co(1)-N(2) bond length is 2.15 Å. The Co(1)-N(5) bond length is 2.14 Å. The Co(1)-N(6) bond length is 2.09 Å. The Co(1)-O(5) bond length is 2.15 Å. The Co(1)-O(6) bond length is 2.27 Å. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one N(7), one N(9), one O(11), one O(12), and one O(3) atom. The Co(2)-N(7) bond length is 2.04 Å. The Co(2)-N(9) bond length is 2.03 Å. The Co(2)-O(11) bond length is 2.08 Å. The Co(2)-O(12) bond length is 2.38 Å. The Co(2)-O(3) bond length is 2.00 Å. In the third Co site, Co(3) is bonded in an octahedral geometry to one N(11), one N(12), one N(13), one N(14), one O(7), and one O(8) atom. The Co(3)-N(11) bond length is 2.14 Å. The Co(3)-N(12) bond length is 2.09 Å. The Co(3)-N(13) bond length is 2.13 Å. The Co(3)-N(14) bond length is 2.16 Å. The Co(3)-O(7) bond length is 2.16 Å. The Co(3)-O(8) bond length is 2.20 Å. There are fifty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(9) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-C(6) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.28 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-C(9) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.25 Å. The C(8)-O(6) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one N(1) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.40 Å. The C(10)-N(1) bond length is 1.41 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(7,11) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(7,11) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a 3-coordinate geometry to one C(10), one C(14), and one N(4) atom. The C(15)-N(4) bond length is 1.36 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17), one C(21), and one N(2) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(21) bond length is 1.40 Å. The C(16)-N(2) bond length is 1.40 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(7,11) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-H(7,11) bond length is 0.93 Å. In the seventeenth C site, C(21) is bonded in a 3-coordinate geometry to one C(16), one C(20), and one N(3) atom. The C(21)-N(3) bond length is 1.40 Å. In the eighteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(1), and one N(4) atom. The C(22)-C(23) bond length is 1.46 Å. The C(22)-N(1) bond length is 1.33 Å. The C(22)-N(4) bond length is 1.35 Å. In the nineteenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one N(2), and one N(3) atom. The C(23)-N(2) bond length is 1.32 Å. The C(23)-N(3) bond length is 1.35 Å. In the twentieth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(25), one C(29), and one N(5) atom. The C(24)-C(25) bond length is 1.43 Å. The C(24)-C(29) bond length is 1.38 Å. The C(24)-N(5) bond length is 1.37 Å. In the twenty-first C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(12) atom. The C(25)-H(12) bond length is 0.93 Å. In the twenty-second C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(15) atom. The C(28)-C(29) bond length is 1.42 Å. The C(28)-H(15) bond length is 0.93 Å. In the twenty-third C site, C(29) is bonded in a distorted trigonal planar geometry to one C(24), one C(28), and one N(8) atom. The C(29)-N(8) bond length is 1.36 Å. In the twenty-fourth C site, C(30) is bonded in a distorted single-bond geometry to one C(31), one C(35), and one N(6) atom. The C(30)-C(31) bond length is 1.40 Å. The C(30)-C(35) bond length is 1.39 Å. The C(30)-N(6) bond length is 1.39 Å. In the twenty-fifth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(16) atom. The C(31)-H(16) bond length is 0.93 Å. In the twenty-sixth C site, C(35) is bonded in a distorted single-bond geometry to one C(30) and one N(7) atom. The C(35)-N(7) bond length is 1.41 Å. In the twenty-seventh C site, C(36) is bonded in a distorted trigonal planar geometry to one C(37), one N(5), and one N(8) atom. The C(36)-C(37) bond length is 1.42 Å. The C(36)-N(5) bond length is 1.33 Å. The C(36)-N(8) bond length is 1.38 Å. In the twenty-eighth C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one N(6), and one N(7) atom. The C(37)-N(6) bond length is 1.36 Å. The C(37)-N(7) bond length is 1.37 Å. In the twenty-ninth C site, C(38) is bonded in a distorted single-bond geometry to one C(39), one C(43), and one N(9) atom. The C(38)-C(39) bond length is 1.42 Å. The C(38)-C(43) bond length is 1.40 Å. The C(38)-N(9) bond length is 1.39 Å. In the thirtieth C site, C(39) is bonded in a distorted single-bond geometry to one C(38) and one H(20) atom. The C(39)-H(20) bond length is 0.93 Å. In the thirty-first C site, C(42) is bonded in a distorted single-bond geometry to one C(43) and one H(23) atom. The C(42)-C(43) bond length is 1.43 Å. The C(42)-H(23) bond length is 0.93 Å. In the thirty-second C site, C(43) is bonded in a distorted single-bond geometry to one C(38), one C(42), and one N(12) atom. The C(43)-N(12) bond length is 1.38 Å. In the thirty-third C site, C(44) is bonded in a distorted trigonal planar geometry to one C(45), one C(49), and one N(10) atom. The C(44)-C(45) bond length is 1.38 Å. The C(44)-C(49) bond length is 1.40 Å. The C(44)-N(10) bond length is 1.38 Å. In the thirty-fourth C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(24) atom. The C(45)-H(24) bond length is 0.93 Å. In the thirty-fifth C site, C(48) is bonded in a distorted single-bond geometry to one C(49) and one H(27) atom. The C(48)-C(49) bond length is 1.40 Å. The C(48)-H(27) bond length is 0.93 Å. In the thirty-sixth C site, C(49) is bonded in a distorted trigonal planar geometry to one C(44), one C(48), and one N(11) atom. The C(49)-N(11) bond length is 1.42 Å. In the thirty-seventh C site, C(50) is bonded in a distorted trigonal planar geometry to one C(51), one N(12), and one N(9) atom. The C(50)-C(51) bond length is 1.47 Å. The C(50)-N(12) bond length is 1.36 Å. The C(50)-N(9) bond length is 1.35 Å. In the thirty-eighth C site, C(51) is bonded in a distorted trigonal planar geometry to one C(50), one N(10), and one N(11) atom. The C(51)-N(10) bond length is 1.35 Å. The C(51)-N(11) bond length is 1.30 Å. In the thirty-ninth C site, C(52) is bonded in a distorted single-bond geometry to one C(57) and one N(13) atom. The C(52)-C(57) bond length is 1.41 Å. The C(52)-N(13) bond length is 1.42 Å. In the fortieth C site, C(56) is bonded in a single-bond geometry to one C(57) and one H(31) atom. The C(56)-C(57) bond length is 1.39 Å. The C(56)-H(31) bond length is 0.93 Å. In the forty-first C site, C(57) is bonded in a distorted single-bond geometry to one C(52), one C(56), and one N(16) atom. The C(57)-N(16) bond length is 1.39 Å. In the forty-second C site, C(58) is bonded in a distorted trigonal planar geometry to one C(59), one C(63), and one N(14) atom. The C(58)-C(59) bond length is 1.40 Å. The C(58)-C(63) bond length is 1.39 Å. The C(58)-N(14) bond length is 1.39 Å. In the forty-third C site, C(59) is bonded in a distorted single-bond geometry to one C(58) and one H(32) atom. The C(59)-H(32) bond length is 0.93 Å. In the forty-fourth C site, C(62) is bonded in a distorted single-bond geometry to one C(63) and one H(35) atom. The C(62)-C(63) bond length is 1.40 Å. The C(62)-H(35) bond length is 0.93 Å. In the forty-fifth C site, C(63) is bonded in a distorted trigonal planar geometry to one C(58), one C(62), and one N(15) atom. The C(63)-N(15) bond length is 1.41 Å. In the forty-sixth C site, C(64) is bonded in a distorted bent 120 degrees geometry to one N(13) and one N(16) atom. The C(64)-N(13) bond length is 1.34 Å. The C(64)-N(16) bond length is 1.34 Å. In the forty-seventh C site, C(65) is bonded in a distorted bent 120 degrees geometry to one N(14) and one N(15) atom. The C(65)-N(14) bond length is 1.30 Å. The C(65)-N(15) bond length is 1.35 Å. In the forty-eighth C site, C(66) is bonded in a bent 120 degrees geometry to one C(67), one O(7), and one O(8) atom. The C(66)-C(67) bond length is 1.52 Å. The C(66)-O(7) bond length is 1.25 Å. The C(66)-O(8) bond length is 1.26 Å. In the forty-ninth C site, C(67) is bonded in a trigonal planar geometry to one C(66), one C(68), and one C(74) atom. The C(67)-C(68) bond length is 1.41 Å. The C(67)-C(74) bond length is 1.37 Å. In the fiftieth C site, C(68) is bonded in a distorted single-bond geometry to one C(67), one C(69), and one H(36) atom. The C(68)-C(69) bond length is 1.39 Å. The C(68)-H(36) bond length is 0.93 Å. In the fifty-first C site, C(69) is bonded in a trigonal planar geometry to one C(68), one C(70), and one C(71) atom. The C(69)-C(70) bond length is 1.53 Å. The C(69)-C(71) bond length is 1.41 Å. In the fifty-second C site, C(70) is bonded in a bent 120 degrees geometry to one C(69), one O(11), and one O(12) atom. The C(70)-O(11) bond length is 1.28 Å. The C(70)-O(12) bond length is 1.24 Å. In the fifty-third C site, C(71) is bonded in a distorted single-bond geometry to one C(69), one C(72), and one H(37) atom. The C(71)-C(72) bond length is 1.39 Å. The C(71)-H(37) bond length is 0.93 Å. In the fifty-fourth C site, C(72) is bonded in a trigonal planar geometry to one C(71), one C(73), and one C(74) atom. The C(72)-C(73) bond length is 1.50 Å. The C(72)-C(74) bond length is 1.40 Å. In the fifty-fifth C site, C(73) is bonded in a distorted bent 120 degrees geometry to one C(72), one O(10), and one O(9) atom. The C(73)-O(10) bond length is 1.27 Å. The C(73)-O(9) bond length is 1.26 Å. In the fifty-sixth C site, C(74) is bonded in a distorted single-bond geometry to one C(67), one C(72), and one H(38) atom. The C(74)-H(38) bond length is 0.93 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(10), and one C(22) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Co(1), one C(16), and one C(23) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one H(39) atom. The N(3)-H(39) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(15), one C(22), and one H(40) atom. The N(4)-H(40) bond length is 0.86 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Co(1), one C(24), and one C(36) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Co(1), one C(30), and one C(37) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Co(2), one C(35), and one C(37) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one C(29), one C(36), and one H(41) atom. The N(8)-H(41) bond length is 0.86 Å. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Co(2), one C(38), and one C(50) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one C(44), one C(51), and one H(42) atom. The N(10)-H(42) bond length is 0.86 Å. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Co(3), one C(49), and one C(51) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Co(3), one C(43), and one C(50) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Co(3), one C(52), and one C(64) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Co(3), one C(58), and one C(65) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one C(63), one C(65), and one H(43) atom. The N(15)-H(43) bond length is 0.86 Å. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one C(57), one C(64), and one H(44) atom. The N(16)-H(44) bond length is 0.86 Å. There are twenty-five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(7,11) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(39) atom. In the eleventh H site, H(23) is bonded in a single-bond geometry to one C(42) atom. In the twelfth H site, H(24) is bonded in a single-bond geometry to one C(45) atom. In the thirteenth H site, H(27) is bonded in a single-bond geometry to one C(48) atom. In the fourteenth H site, H(31) is bonded in a single-bond geometry to one C(56) atom. In the fifteenth H site, H(32) is bonded in a single-bond geometry to one C(59) atom. In the sixteenth H site, H(35) is bonded in a single-bond geometry to one C(62) atom. In the seventeenth H site, H(36) is bonded in a single-bond geometry to one C(68) atom. In the eighteenth H site, H(37) is bonded in a single-bond geometry to one C(71) atom. In the nineteenth H site, H(38) is bonded in a single-bond geometry to one C(74) atom. In the twentieth H site, H(39) is bonded in a single-bond geometry to one N(3) atom. In the twenty-first H site, H(40) is bonded in a single-bond geometry to one N(4) atom. In the twenty-second H site, H(41) is bonded in a single-bond geometry to one N(8) atom. In the twenty-third H site, H(42) is bonded in a single-bond geometry to one N(10) atom. In the twenty-fourth H site, H(43) is bonded in a single-bond geometry to one N(15) atom. In the twenty-fifth H site, H(44) is bonded in a single-bond geometry to one N(16) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Co(2) and one C(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Co(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Co(1) and one C(8) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Co(3) and one C(66) atom. In the eighth O site, O(12) is bonded in a distorted single-bond geometry to one Co(2) and one C(70) atom. In the ninth O site, O(8) is bonded in an L-shaped geometry to one Co(3) and one C(66) atom. In the tenth O site, O(9) is bonded in a single-bond geometry to one C(73) atom. In the eleventh O site, O(10) is bonded in a single-bond geometry to one C(73) atom. In the twelfth O site, O(11) is bonded in an L-shaped geometry to one Co(2) and one C(70) atom. Linkers: 1 [C]C1=C([CH])NC2=C3Nc4ccccc4N3[Co]34(O[C]O3)(N12)N1C(=C2N([Co@](OC(=O)C([CH])=[CH])(OC(=O)c3cc([C]5O[Co]67(O5)(N5[C](Nc8ccccc85)c5nc8ccccc8n56)N5C(=C6Nc8ccccc8N67)Nc6ccccc65)cc(C([O])=O)c3)N3C5=C6Nc7ccccc7N6[Co]67(O[C](c8cc(C([O])=O)cc(C([O])=O)c8)O6)(N6C(=C8Nc9ccccc9N87)Nc7ccccc76)N5c5ccccc53)c3ccccc3N24)Nc2ccccc21 ,1 [CH]C1=[C]NC2=C3Nc4ccccc4N3[Co]34(O[C](c5cc(C([O])=O)cc(C(=O)O[Co](OC(=O)c6cc([C]7O[Co]89(O7)(N7[C](Nc%10ccccc%107)c7nc%10ccccc%10n78)N7C(=C8Nc%10ccccc%10N89)Nc8ccccc87)cc(C([O])=O)c6)(N6C7=C8Nc9ccccc9N8[Co]89(O[C](c%10cc(C([O])=O)cc(C([O])=O)c%10)O8)(N8C(=C%10Nc%11ccccc%11N%109)Nc9ccccc98)N7c7ccccc76)N6C7=C8Nc9ccccc9N8[Co]89(O[C](c%10cc(C([O])=O)cc(C([O])=O)c%10)O8)(N8C(=C%10Nc%11ccccc%11N%109)Nc9ccccc98)N7c7ccccc76)c5)O3)(N12)N1[C](Nc2ccccc21)c1nc2ccccc2n14 ,1 [O]C(=O)c1cc([C]2O[Co]34(O2)(N2C(=C5Nc6ccccc6N53)Nc3ccccc32)N2C(=C3N([Co](OC(=O)c5cc([C]6O[Co]78(O6)(N6[C](Nc9ccccc96)c6nc9ccccc9n67)N6C(=C7Nc9ccccc9N78)Nc7ccccc76)cc(C([O])=O)c5)(OC(=O)c5cc([C]6O[Co]78(O6)(N6[C](Nc9ccccc96)c6nc9ccccc9n67)N6C(=C7Nc9ccccc9N78)Nc7ccccc76)cc(C([O])=O)c5)N5C6=C7Nc8ccccc8N7[Co]78(O[C](c9cc(C([O])=O)cc(C([O])=O)c9)O7)(N7C(=C9Nc%10ccccc%10N98)Nc8ccccc87)N6c6ccccc65)c5ccccc5N34)Nc3ccccc32)cc(C([O])=O)c1 ,1 [CH]C1=[C]NC2=C3Nc4ccccc4N3[Co]34(O[C](c5cc(C([O])=O)cc(C(=O)O[Co@](OC(=O)c6cc([C]7O[Co]89(O7)(N7[C](Nc%10ccccc%107)c7nc%10ccccc%10n78)N7C(=C8Nc%10ccccc%10N89)Nc8ccccc87)cc(C([O])=O)c6)(N6C7=C8Nc9ccccc9N8[Co]89(O[C](c%10cc(C([O])=O)cc(C([O])=O)c%10)O8)(N8C(=C%10Nc%11ccccc%11N%109)Nc9c[c]ccc98)N7c7ccccc76)N6C7=C8Nc9ccccc9N8[Co]89(O[C](c%10cc(C([O])=O)cc(C([O])=O)c%10)O8)(N8C(=C%10Nc%11ccccc%11N%109)Nc9ccccc98)N7c7ccccc76)c5)O3)(N12)N1[C](Nc2ccccc21)c1nc2ccccc2n14 ,1 [CH]C1=[C]NC2=C3Nc4ccccc4N3[Co]34(O[C](c5cc(C([O])=O)cc(C([O])=O)c5)O3)(N12)N1C(=C2N([Co@@](OC(=O)C(=[CH])/C=[C]/C([O])=O)(OC(=O)c3cc([C]5O[Co]67(O5)(N5[C](Nc8ccccc85)c5nc8ccccc8n56)N5C(=C6Nc8ccccc8N67)Nc6ccccc65)cc(C([O])=O)c3)N3C5=C6Nc7ccccc7N6[Co]67(O[C]([C]=[CH])O6)(N6C(=C8Nc9ccccc9N87)Nc7ccccc76)N5c5c[c]ccc53)c3ccccc3N24)Nc2ccccc21 ,1 [O]C(=O)c1cc([C]2O[Co]34(O2)(N2C(=C5Nc6ccccc6N53)Nc3c[c]ccc32)N2C(=C3N([Co](OC(=O)c5cc([C]6O[Co]78(O6)(N6[C](Nc9ccccc96)c6nc9ccccc9n67)N6C(=C7Nc9ccccc9N78)Nc7ccccc76)cc(C([O])=O)c5)(OC(=O)c5cc([C]6O[Co]78(O6)(N6[C](Nc9ccccc96)c6nc9ccccc9n67)N6C(=C7Nc9ccccc9N78)Nc7ccccc76)cc(C([O])=O)c5)N5C6=C7Nc8ccccc8N7[Co]78(O[C](c9cc(C([O])=O)cc(C([O])=O)c9)O7)(N7C(=C9Nc%10ccccc%10N98)Nc8ccccc87)N6c6ccccc65)c5ccccc5N34)Nc3ccccc32)cc(C([O])=O)c1. Metal clusters: 1 O=[C]O[Co]O[C]=O. The MOF has largest included sphere 5.01 A, density 1.13 g/cm3, surface area 4726.35 m2/g, accessible volume 0.41 cm3/g

SABZED_clean

Ho2CuC32H12(NO6)4 crystallizes in the triclinic P-1 space group. Ho(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom. The Ho(1)-O(1) bond length is 2.28 Å. The Ho(1)-O(10) bond length is 2.44 Å. The Ho(1)-O(2) bond length is 2.29 Å. The Ho(1)-O(3) bond length is 2.41 Å. The Ho(1)-O(8) bond length is 2.25 Å. The Ho(1)-O(9) bond length is 2.51 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(7) atoms. Both Cu(1)-O(4) bond lengths are 1.90 Å. Both Cu(1)-O(7) bond lengths are 1.96 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-N(1) bond length is 1.47 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.24 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(15) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.39 Å. The C(9)-C(15) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(16) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one N(2) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-N(2) bond length is 1.47 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.25 Å. The C(15)-O(8) bond length is 1.25 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(9) atom. The C(16)-O(10) bond length is 1.27 Å. The C(16)-O(9) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(5), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.22 Å. The N(1)-O(6) bond length is 1.21 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(13), one O(11), and one O(12) atom. The N(2)-O(11) bond length is 1.22 Å. The N(2)-O(12) bond length is 1.22 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ho(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ho(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ho(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ho(1) and one C(15) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ho(1) and one C(16) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Ho(1) and one C(16) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc([N+](=O)[O-])c1. Metal clusters: 2 [Ho] ,1 [Cu]. The MOF has largest included sphere 4.44 A, density 1.80 g/cm3, surface area 3027.05 m2/g, accessible volume 0.20 cm3/g

MINCER_clean

BaC2H4(N5O)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent N(4), two equivalent N(5), and four equivalent O(1) atoms. Both Ba(1)-N(4) bond lengths are 3.05 Å. Both Ba(1)-N(5) bond lengths are 2.93 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Ba(1)-O(1) bond lengths. C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(5) atom. The C(1)-N(1) bond length is 1.41 Å. The C(1)-N(2) bond length is 1.33 Å. The C(1)-N(5) bond length is 1.33 Å. There are five inequivalent N sites. In the first N site, N(5) is bonded in a distorted single-bond geometry to one Ba(1), one C(1), and one N(4) atom. The N(5)-N(4) bond length is 1.34 Å. In the second N site, N(1) is bonded in a distorted bent 120 degrees geometry to one C(1) and one N(1) atom. The N(1)-N(1) bond length is 1.25 Å. In the third N site, N(2) is bonded in a distorted single-bond geometry to one C(1) and one N(3) atom. The N(2)-N(3) bond length is 1.34 Å. In the fourth N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.31 Å. In the fifth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one N(3), and one N(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.83 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.83 Å. O(1) is bonded in a water-like geometry to two equivalent Ba(1), one H(1), and one H(2) atom. Linkers: 2 N1=NN=[C](=N1)[N][N][C]1=NN=NN=1. Metal clusters: 2 [Ba]. The MOF has largest included sphere 3.81 A, density 1.98 g/cm3, surface area 3068.84 m2/g, accessible volume 0.15 cm3/g

OXITOF_clean

Co2C17H6O9 crystallizes in the triclinic P-1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(8) atom. The Co(1)-O(2) bond length is 2.27 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(4) bond length is 2.17 Å. The Co(1)-O(8) bond length is 2.09 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Both Co(2)-O(1) bond lengths are 2.07 Å. Both Co(2)-O(4) bond lengths are 2.13 Å. Both Co(2)-O(6) bond lengths are 2.10 Å. In the third Co site, Co(3) is bonded in a linear geometry to two equivalent O(5) atoms. Both Co(3)-O(5) bond lengths are 2.11 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(3) atom. The C(1)-C(11) bond length is 1.42 Å. The C(1)-C(17) bond length is 1.49 Å. The C(1)-C(3) bond length is 1.41 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(12), one C(17), and one C(4) atom. The C(2)-C(12) bond length is 1.42 Å. The C(2)-C(17) bond length is 1.52 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(4)-C(6) bond length is 1.40 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(13), one C(3), and one C(7) atom. The C(5)-C(13) bond length is 1.51 Å. The C(5)-C(7) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(14), one C(4), and one C(8) atom. The C(6)-C(14) bond length is 1.52 Å. The C(6)-C(8) bond length is 1.42 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(15), one C(5), and one C(9) atom. The C(7)-C(15) bond length is 1.51 Å. The C(7)-C(9) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(6) atom. The C(8)-C(10) bond length is 1.41 Å. The C(8)-C(16) bond length is 1.52 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(1) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(2) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(3) atom. The C(13)-O(1) bond length is 1.27 Å. The C(13)-O(3) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(2), and one O(4) atom. The C(14)-O(2) bond length is 1.26 Å. The C(14)-O(4) bond length is 1.30 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(7) atom. The C(15)-O(5) bond length is 1.29 Å. The C(15)-O(7) bond length is 1.25 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(6), and one O(8) atom. The C(16)-O(6) bond length is 1.28 Å. The C(16)-O(8) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one O(9) atom. The C(17)-O(9) bond length is 1.23 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(13) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Co(1) and one C(14) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(14) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Co(3) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(16) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(17) atom. Linkers: 2 [O]C(=O)c1ccc(C(=O)c2ccc(C([O])=O)c(C([O])=O)c2)cc1C([O])=O. Metal clusters: 3 [Co] ,1 O=[C]O[Co]O[C]=O. The MOF has largest included sphere 6.29 A, density 1.25 g/cm3, surface area 3786.83 m2/g, accessible volume 0.31 cm3/g

DUNXUH14_clean

ZnC8H3SO7 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(7) atom. The Zn(1)-O(1) bond length is 2.01 Å. The Zn(1)-O(4) bond length is 1.97 Å. The Zn(1)-O(5) bond length is 1.96 Å. The Zn(1)-O(6) bond length is 2.21 Å. The Zn(1)-O(7) bond length is 2.10 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(7), and one S(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(7) bond length is 1.39 Å. The C(1)-S(1) bond length is 1.77 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.94 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-C(5) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(5) atom. The C(4)-O(4) bond length is 1.26 Å. The C(4)-O(5) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.94 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.94 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(6), one O(6), and one O(7) atom. The C(8)-O(6) bond length is 1.24 Å. The C(8)-O(7) bond length is 1.26 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one O(1), one O(2), and one O(3) atom. The S(1)-O(1) bond length is 1.48 Å. The S(1)-O(2) bond length is 1.44 Å. The S(1)-O(3) bond length is 1.43 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Zn(1) and one C(8) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Zn(1) and one C(8) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(S([O])([O])[O])c1. Metal clusters: 1 [O][S@](=O)O[Zn]12(O[C]O1)O[C]O[Zn]1(O[S@]([O])=O)(O[C]O1)O[C]O2 ,1 [O][S@@](=O)O[Zn]12(O[C]O1)O[C]O[Zn]1(O[S@@]([O])=O)(O[C]O1)O[C]O2. RCSR code: rtl. The MOF has largest included sphere 5.01 A, density 1.23 g/cm3, surface area 3674.53 m2/g, accessible volume 0.51 cm3/g

MEJMOE_clean

Zn4C24H12O13 is Indium-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Zn4C24H12O13 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.97 Å. The Zn(1)-O(2) bond length is 1.94 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(5) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to one O(5) and three equivalent O(4) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(5) bond length is 1.94 Å. All Zn(2)-O(4) bond lengths are 1.93 Å. There are eight inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(1) bond length is 1.49 Å. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(5) bond length is 1.39 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(4) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(4) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(8) and one H(2) atom. The C(4)-C(8) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(3) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-O(2) bond length is 1.26 Å. The C(7)-O(3) bond length is 1.26 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(8)-C(6) bond length is 1.39 Å. In the eighth C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a tetrahedral geometry to one Zn(2) and three equivalent Zn(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. Linkers: 24 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 8 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 13.36 A, density 0.62 g/cm3, surface area 3726.29 m2/g, accessible volume 1.15 cm3/g

DIMJUG_clean

TbZnC12H7(NO2)4 crystallizes in the monoclinic C2/c space group. Tb(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(7), one O(8), and two equivalent O(2) atoms. The Tb(1)-O(1) bond length is 2.48 Å. The Tb(1)-O(5) bond length is 2.30 Å. The Tb(1)-O(7) bond length is 2.30 Å. The Tb(1)-O(8) bond length is 2.25 Å. There is one shorter (2.42 Å) and one longer (2.56 Å) Tb(1)-O(2) bond length. Zn(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(4), one O(3), one O(4), and one O(6) atom. The Zn(1)-N(1) bond length is 2.13 Å. The Zn(1)-N(2) bond length is 2.07 Å. The Zn(1)-N(4) bond length is 2.07 Å. The Zn(1)-O(3) bond length is 2.21 Å. The Zn(1)-O(4) bond length is 2.17 Å. The Zn(1)-O(6) bond length is 2.25 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(8) atom. The C(1)-O(4) bond length is 1.25 Å. The C(1)-O(8) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one N(3) atom. The C(2)-C(11) bond length is 1.49 Å. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(6) and one N(1) atom. The C(3)-C(6) bond length is 1.37 Å. The C(3)-N(1) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(9); one H(1); and two equivalent H(5,6) atoms. The C(4)-C(9) bond length is 1.49 Å. The C(4)-H(1) bond length is 0.96 Å. Both C(4)-H(5,6) bond lengths are 0.96 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one N(3) atom. The C(6)-N(3) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(7)-O(5) bond length is 1.27 Å. The C(7)-O(6) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one N(4) atom. The C(8)-C(10) bond length is 1.48 Å. The C(8)-C(12) bond length is 1.38 Å. The C(8)-N(4) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one N(4) atom. The C(9)-N(2) bond length is 1.35 Å. The C(9)-N(4) bond length is 1.34 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(7) atom. The C(10)-O(3) bond length is 1.26 Å. The C(10)-O(7) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(2); one H(4); and two equivalent H(2,3) atoms. The C(11)-H(4) bond length is 0.96 Å. Both C(11)-H(2,3) bond lengths are 0.96 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one N(2) atom. The C(12)-N(2) bond length is 1.37 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(12), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(2), one C(6), and one H(7) atom. The N(3)-H(7) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(8), and one C(9) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one N(3) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tb(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Tb(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(10) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(1) atom. Linkers: 2 CC1=N[C](C([O])=O)C(C([O])=O)=N1 ,4 Cc1nc(C([O])=O)c(C([O])=O)[nH]1 ,2 CC1=NC(C([O])=O)=C(C([O])=O)[N]1. Metal clusters: 4 [Tb] ,4 [Zn]. The MOF has largest included sphere 6.00 A, density 1.89 g/cm3, surface area 2899.27 m2/g, accessible volume 0.20 cm3/g

QUTTII01_clean

Co5H4(C10O9)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(9) atom to form distorted CoO5 square pyramids that share a cornercorner with one Co(3)O6 octahedra and corners with two equivalent Co(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 62°. The Co(1)-O(1) bond length is 2.02 Å. The Co(1)-O(2) bond length is 2.07 Å. The Co(1)-O(4) bond length is 2.35 Å. The Co(1)-O(6) bond length is 2.13 Å. The Co(1)-O(9) bond length is 2.12 Å. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(7), and one O(8) atom to form CoO5 square pyramids that share corners with two equivalent Co(1)O5 square pyramids and an edgeedge with one Co(3)O6 octahedra. The Co(2)-O(1) bond length is 2.09 Å. The Co(2)-O(3) bond length is 2.06 Å. The Co(2)-O(4) bond length is 2.07 Å. The Co(2)-O(7) bond length is 2.13 Å. The Co(2)-O(8) bond length is 2.03 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. Both Co(3)-O(1) bond lengths are 2.07 Å. Both Co(3)-O(5) bond lengths are 2.06 Å. Both Co(3)-O(7) bond lengths are 2.13 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(3) atom. The C(1)-C(5) bond length is 1.51 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(4), one C(8), and one C(9) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-C(8) bond length is 1.39 Å. The C(2)-C(9) bond length is 1.41 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.38 Å. The C(3)-C(7) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(7), and one O(9) atom. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(9) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(5)-C(8) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(3), one C(9), and one H(1) atom. The C(6)-C(9) bond length is 1.38 Å. The C(6)-H(1) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(5), and one O(8) atom. The C(7)-O(5) bond length is 1.25 Å. The C(7)-O(8) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(6) atom. The C(9)-C(10) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(4), and one O(6) atom. The C(10)-O(4) bond length is 1.26 Å. The C(10)-O(6) bond length is 1.25 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Co(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(10) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(3) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Co(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(7) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(4) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 10 [Co]. The MOF has largest included sphere 5.86 A, density 1.56 g/cm3, surface area 2501.62 m2/g, accessible volume 0.35 cm3/g

DUNYOC_clean

ZnC24N4H17O3ZnC12H8(NO2)2(CH)6(C3NH2)2(C5NH3O)2C11NH7O is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules; four 1,2-diisopropenylhydrazine molecules; eight 1-methylethenylamine molecules; sixteen n-methylmethacrylamide molecules; eight C11NH7O clusters; eight ZnC12H8(NO2)2 clusters; and four ZnC24N4H17O3 clusters. In each C11NH7O cluster, there are eleven inequivalent C sites. In the first C site, C(48) is bonded in a distorted single-bond geometry to one N(2) atom. The C(48)-N(2) bond length is 1.39 Å. In the second C site, C(51) is bonded in a distorted trigonal planar geometry to one C(52), one C(56), and one H(33) atom. The C(51)-C(52) bond length is 1.39 Å. The C(51)-C(56) bond length is 1.39 Å. The C(51)-H(33) bond length is 0.93 Å. In the third C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(57) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-C(57) bond length is 1.55 Å. In the fourth C site, C(53) is bonded in a distorted single-bond geometry to one C(52) and one H(34) atom. The C(53)-H(34) bond length is 0.93 Å. In the fifth C site, C(54) is bonded in a single-bond geometry to one C(55) and one H(35) atom. The C(54)-C(55) bond length is 1.39 Å. The C(54)-H(35) bond length is 0.93 Å. In the sixth C site, C(55) is bonded in a trigonal planar geometry to one C(54), one C(56), and one C(60) atom. The C(55)-C(56) bond length is 1.39 Å. The C(55)-C(60) bond length is 1.53 Å. In the seventh C site, C(56) is bonded in a distorted single-bond geometry to one C(51), one C(55), and one H(36) atom. The C(56)-H(36) bond length is 0.93 Å. In the eighth C site, C(57) is bonded in a 3-coordinate geometry to one C(52), one N(2), and one O(9) atom. The C(57)-N(2) bond length is 1.45 Å. The C(57)-O(9) bond length is 1.24 Å. In the ninth C site, C(59) is bonded in a single-bond geometry to one C(60) and one H(38,39) atom. The C(59)-C(60) bond length is 1.39 Å. The C(59)-H(38,39) bond length is 0.93 Å. In the tenth C site, C(60) is bonded in a trigonal planar geometry to one C(55), one C(59), and one C(61) atom. The C(60)-C(61) bond length is 1.39 Å. In the eleventh C site, C(61) is bonded in a single-bond geometry to one C(60) and one H(38,39) atom. The C(61)-H(38,39) bond length is 0.93 Å. N(2) is bonded in a distorted trigonal planar geometry to one C(48), one C(57), and one H(41) atom. The N(2)-H(41) bond length is 0.86 Å. There are six inequivalent H sites. In the first H site, H(33) is bonded in a single-bond geometry to one C(51) atom. In the second H site, H(34) is bonded in a single-bond geometry to one C(53) atom. In the third H site, H(35) is bonded in a single-bond geometry to one C(54) atom. In the fourth H site, H(36) is bonded in a single-bond geometry to one C(56) atom. In the fifth H site, H(38,39) is bonded in a single-bond geometry to one C(59) atom. In the sixth H site, H(41) is bonded in a single-bond geometry to one N(2) atom. O(9) is bonded in a single-bond geometry to one C(57) atom. In each ZnC12H8(NO2)2 cluster, Zn(2) is bonded in a tetrahedral geometry to one N(1), one N(5), one O(4), and one O(6) atom. The Zn(2)-N(1) bond length is 2.00 Å. The Zn(2)-N(5) bond length is 2.00 Å. The Zn(2)-O(4) bond length is 1.90 Å. The Zn(2)-O(6) bond length is 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(5), and one O(6) atom. The C(1)-C(2) bond length is 1.66 Å. The C(1)-O(5) bond length is 1.06 Å. The C(1)-O(6) bond length is 1.18 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(7) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.50 Å. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.35 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-C(14) bond length is 1.39 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. In the ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(17) atom. The C(29)-N(5) bond length is 1.38 Å. The C(29)-H(17) bond length is 0.93 Å. In the tenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(20) atom. The C(33)-N(5) bond length is 1.40 Å. The C(33)-H(20) bond length is 0.93 Å. In the eleventh C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(29) atom. The C(46)-N(1) bond length is 1.41 Å. The C(46)-H(29) bond length is 0.93 Å. In the twelfth C site, C(50) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(32) atom. The C(50)-N(1) bond length is 1.40 Å. The C(50)-H(32) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(46), and one C(50) atom. In the second N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(29), and one C(33) atom. There are eight inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the fifth H site, H(20) is bonded in a single-bond geometry to one C(33) atom. In the sixth H site, H(29) is bonded in a single-bond geometry to one C(46) atom. In the seventh H site, H(32) is bonded in a single-bond geometry to one C(50) atom. In the eighth H site, H(1) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the second O site, O(5) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one C(8) atom. In each ZnC24N4H17O3 cluster, Zn(1) is bonded in a trigonal non-coplanar geometry to one N(11), one N(8), and one O(7) atom. The Zn(1)-N(11) bond length is 2.02 Å. The Zn(1)-N(8) bond length is 2.03 Å. The Zn(1)-O(7) bond length is 1.95 Å. There are twenty-four inequivalent C sites. In the first C site, C(17) is bonded in a single-bond geometry to one C(16) and one H(9) atom. The C(17)-C(16) bond length is 1.40 Å. The C(17)-H(9) bond length is 0.93 Å. In the second C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(10) bond length is 0.93 Å. In the third C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(15) bond length is 1.51 Å. The C(16)-C(21) bond length is 1.36 Å. In the fourth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.30 Å. The C(15)-O(8) bond length is 1.20 Å. In the fifth C site, C(22) is bonded in a 3-coordinate geometry to one C(43), one N(7), and one O(1) atom. The C(22)-C(43) bond length is 1.40 Å. The C(22)-N(7) bond length is 1.50 Å. The C(22)-O(1) bond length is 1.43 Å. In the sixth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one N(9) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(9) bond length is 1.47 Å. In the seventh C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(11) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(11) bond length is 0.93 Å. In the eighth C site, C(21) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. In the ninth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(13) atom. The C(23)-N(8) bond length is 1.37 Å. The C(23)-H(13) bond length is 0.93 Å. In the tenth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one N(7) atom. The C(25)-C(24) bond length is 1.39 Å. The C(25)-C(26) bond length is 1.39 Å. The C(25)-N(7) bond length is 1.26 Å. In the eleventh C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one H(15) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-H(15) bond length is 0.93 Å. In the twelfth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(8), and one H(16) atom. The C(27)-N(8) bond length is 1.41 Å. The C(27)-H(16) bond length is 0.93 Å. In the thirteenth C site, C(36) is bonded in a single-bond geometry to one C(37) and one H(22) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-H(22) bond length is 0.93 Å. In the fourteenth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(40) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-C(40) bond length is 1.58 Å. In the fifteenth C site, C(38) is bonded in a single-bond geometry to one C(37) and one H(21,23,24) atom. The C(38)-H(21,23,24) bond length is 0.93 Å. In the sixteenth C site, C(40) is bonded in a trigonal planar geometry to one C(37), one C(41), and one C(45) atom. The C(40)-C(41) bond length is 1.39 Å. The C(40)-C(45) bond length is 1.39 Å. In the seventeenth C site, C(41) is bonded in a single-bond geometry to one C(40) and one H(25) atom. The C(41)-H(25) bond length is 0.93 Å. In the eighteenth C site, C(42) is bonded in a distorted single-bond geometry to one C(43) and one H(26) atom. The C(42)-C(43) bond length is 1.39 Å. The C(42)-H(26) bond length is 0.93 Å. In the nineteenth C site, C(43) is bonded in a trigonal planar geometry to one C(22), one C(42), and one C(44) atom. The C(43)-C(44) bond length is 1.39 Å. In the twentieth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(43), one C(45), and one H(27) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-H(27) bond length is 0.93 Å. In the twenty-first C site, C(45) is bonded in a distorted trigonal planar geometry to one C(40), one C(44), and one H(28) atom. The C(45)-H(28) bond length is 0.93 Å. In the twenty-second C site, C(65) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(45,48) atom. The C(65)-N(11) bond length is 1.39 Å. The C(65)-H(45,48) bond length is 0.93 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(14) atom. The C(24)-H(14) bond length is 0.93 Å. In the twenty-fourth C site, C(69) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(45,48) atom. The C(69)-N(11) bond length is 1.39 Å. The C(69)-H(45,48) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(7) is bonded in a 3-coordinate geometry to one C(22), one C(25), and one H(43) atom. The N(7)-H(43) bond length is 0.86 Å. In the second N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(23), and one C(27) atom. In the third N site, N(9) is bonded in a bent 120 degrees geometry to one C(19) and one N(9) atom. The N(9)-N(9) bond length is 1.04 Å. In the fourth N site, N(11) is bonded in a trigonal planar geometry to one Zn(1), one C(65), and one C(69) atom. There are sixteen inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the third H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(21,23,24) is bonded in a single-bond geometry to one C(35) atom. The H(21,23,24)-C(35) bond length is 0.93 Å. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(36) atom. In the eleventh H site, H(25) is bonded in a single-bond geometry to one C(41) atom. In the twelfth H site, H(26) is bonded in a single-bond geometry to one C(42) atom. In the thirteenth H site, H(27) is bonded in a single-bond geometry to one C(44) atom. In the fourteenth H site, H(28) is bonded in a single-bond geometry to one C(45) atom. In the fifteenth H site, H(43) is bonded in a single-bond geometry to one N(7) atom. In the sixteenth H site, H(45,48) is bonded in a single-bond geometry to one C(65) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(22) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(15) atom. In the third O site, O(8) is bonded in a single-bond geometry to one C(15) atom. Linkers: 4 [O]C(=O)c1ccc(/N=N/c2ccc(C([O])=O)cc2)cc1 ,8 O=C(Nc1ccncc1)c1ccc(-c2ccc(C(=O)Nc3ccncc3)cc2)cc1 ,8 [O]C(=O)c1ccc([N][N]c2ccc(C([O])=O)cc2)cc1 ,8 [O][C](Nc1ccncc1)c1ccc(-c2ccc(C(=O)Nc3ccncc3)cc2)cc1. Metal clusters: 8 O=[C]O[Zn] ,8 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 10.00 A, density 0.67 g/cm3, surface area 5102.03 m2/g, accessible volume 1.00 cm3/g

BULBER_clean

Tb3C32NH12O19 crystallizes in the orthorhombic Pbcm space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(9) atoms. Both Tb(1)-O(4) bond lengths are 2.47 Å. Both Tb(1)-O(5) bond lengths are 2.29 Å. Both Tb(1)-O(9) bond lengths are 2.39 Å. In the second Tb site, Tb(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms. Both Tb(2)-O(2) bond lengths are 2.32 Å. Both Tb(2)-O(3) bond lengths are 2.45 Å. Both Tb(2)-O(7) bond lengths are 2.40 Å. In the third Tb site, Tb(3) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms. Both Tb(3)-O(1) bond lengths are 2.34 Å. Both Tb(3)-O(6) bond lengths are 2.30 Å. Both Tb(3)-O(8) bond lengths are 2.49 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(1)-C(4) bond length is 1.52 Å. The C(1)-O(5) bond length is 1.24 Å. The C(1)-O(6) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(9) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-O(4) bond length is 1.27 Å. The C(2)-O(9) bond length is 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(2), and one C(6) atom. The C(3)-C(16) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(8) atom. The C(4)-C(15) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(1) atom. The C(5)-C(11) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.39 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(3), one C(8), and one H(2) atom. The C(6)-C(8) bond length is 1.38 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(7)-C(10) bond length is 1.39 Å. The C(7)-C(11) bond length is 1.39 Å. The C(7)-C(12) bond length is 1.51 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(4), and one C(6) atom. The C(8)-C(11) bond length is 1.51 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(5) atom. The C(9)-C(13) bond length is 1.40 Å. The C(9)-C(14) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(10)-H(3) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(2) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(13)-H(4) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(7) atom. The C(14)-O(3) bond length is 1.27 Å. The C(14)-O(7) bond length is 1.26 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(4) and one H(5) atom. The C(15)-H(5) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one O(10) and two equivalent O(8) atoms. The N(1)-O(10) bond length is 1.20 Å. Both N(1)-O(8) bond lengths are 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a single-bond geometry to one N(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tb(3) and one C(12) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(12) atom. In the fourth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Tb(3) and one C(1) atom. In the fifth O site, O(7) is bonded in a distorted single-bond geometry to one Tb(2) and one C(14) atom. In the sixth O site, O(8) is bonded in a distorted L-shaped geometry to one Tb(3) and one N(1) atom. In the seventh O site, O(3) is bonded in an L-shaped geometry to one Tb(2) and one C(14) atom. In the eighth O site, O(4) is bonded in an L-shaped geometry to one Tb(1) and one C(2) atom. In the ninth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the tenth O site, O(9) is bonded in a distorted single-bond geometry to one Tb(1) and one C(2) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)c(-c2cc(C([O])=O)ccc2C([O])=O)c1. Metal clusters: 12 [Tb]. The MOF has largest included sphere 7.83 A, density 1.49 g/cm3, surface area 2857.67 m2/g, accessible volume 0.39 cm3/g

ATAYEB_clean

Cu2C21NH10O8CF2 crystallizes in the hexagonal P6_3/mmc space group. The structure consists of six difluoromethane molecules inside a Cu2C21NH10O8 framework. In the Cu2C21NH10O8 framework, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are eight inequivalent C sites. In the first C site, C(8) is bonded in a distorted trigonal planar geometry to two equivalent C(6) and one N(1) atom. Both C(8)-C(6) bond lengths are 1.39 Å. The C(8)-N(1) bond length is 1.39 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.37 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.35 Å. The C(3)-H(1) bond length is 0.93 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(3) atoms. The C(5)-C(6) bond length is 1.52 Å. In the seventh C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.34 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(8) and two equivalent H(4) atoms. Both N(1)-H(4) bond lengths are 0.86 Å. There are four inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. Linkers: 6 N[C]1C(c2cc(C([O])=O)cc(C([O])=O)c2)=CC(F)(F)C=C1c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: ssa. The MOF has largest included sphere 10.56 A, density 0.83 g/cm3, surface area 3618.83 m2/g, accessible volume 0.75 cm3/g

SINZIA_clean

CoC14H9(NO2)2C9H10C3H2 is Indium-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four 2,3,3,4-tetramethylpenta-1,4-diene molecules; two 2,3-dimethyl-1,3-butadiene molecules; and two CoC14H9(NO2)2 clusters. In each CoC14H9(NO2)2 cluster, Co(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Co(1)-N(1) bond length is 2.05 Å. The Co(1)-O(1) bond length is 2.01 Å. The Co(1)-O(2) bond length is 2.13 Å. The Co(1)-O(3) bond length is 2.02 Å. The Co(1)-O(4) bond length is 2.05 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the fifth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(12) bond length is 0.93 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.41 Å. The C(14)-C(17) bond length is 1.50 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(13) atom. The C(15)-H(13) bond length is 0.93 Å. In the eighth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(3), and one O(4) atom. The C(17)-O(3) bond length is 1.22 Å. The C(17)-O(4) bond length is 1.27 Å. In the ninth C site, C(18) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(15) atom. The C(18)-N(1) bond length is 1.33 Å. The C(18)-N(2) bond length is 1.33 Å. The C(18)-H(15) bond length is 0.93 Å. In the tenth C site, C(19) is bonded in a 3-coordinate geometry to one C(20), one N(1), and one H(16) atom. The C(19)-C(20) bond length is 1.34 Å. The C(19)-N(1) bond length is 1.38 Å. The C(19)-H(16) bond length is 0.93 Å. In the eleventh C site, C(20) is bonded in a 3-coordinate geometry to one C(19), one N(2), and one H(17) atom. The C(20)-N(2) bond length is 1.34 Å. The C(20)-H(17) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one C(26), and one N(2) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(26) bond length is 1.38 Å. The C(21)-N(2) bond length is 1.43 Å. In the thirteenth C site, C(22) is bonded in a single-bond geometry to one C(21) and one H(18) atom. The C(22)-H(18) bond length is 0.93 Å. In the fourteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(21) atom. The C(26)-H(21) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(18), and one C(19) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(21) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(12) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(17) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(26) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(17) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(17) atom. Linkers: 2 c1cn(-c2ccc(-c3ccc(-n4ccnc4)cc3)cc2)cn1 ,4 CC(C)(c1ccc(C([O])=O)cc1)c1ccc(C([O])=O)cc1. Metal clusters: 2 [C]1O[Co]234O[C]O[Co]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 4.92 A, density 1.26 g/cm3, surface area 4747.81 m2/g, accessible volume 0.29 cm3/g

BUXTOF_clean

AgC9N4H8 crystallizes in the monoclinic C2/c space group. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted octahedral geometry to one Ag(2), one N(3), one N(5), one N(6), one N(8), and one N(9) atom. The Ag(1)-Ag(2) bond length is 1.81 Å. The Ag(1)-N(3) bond length is 2.40 Å. The Ag(1)-N(5) bond length is 2.45 Å. The Ag(1)-N(6) bond length is 2.42 Å. The Ag(1)-N(8) bond length is 2.46 Å. The Ag(1)-N(9) bond length is 2.42 Å. In the second Ag site, Ag(2) is bonded in a 8-coordinate geometry to one Ag(1), one N(12), one N(5), one N(6), one N(8), one N(9), one H(10), and one H(8) atom. The Ag(2)-N(12) bond length is 2.52 Å. The Ag(2)-N(5) bond length is 2.76 Å. The Ag(2)-N(6) bond length is 2.82 Å. The Ag(2)-N(8) bond length is 2.68 Å. The Ag(2)-N(9) bond length is 2.54 Å. The Ag(2)-H(10) bond length is 2.21 Å. The Ag(2)-H(8) bond length is 2.49 Å. In the third Ag site, Ag(3) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(10), and two equivalent N(4) atoms. Both Ag(3)-N(1) bond lengths are 2.34 Å. Both Ag(3)-N(10) bond lengths are 2.65 Å. Both Ag(3)-N(4) bond lengths are 2.75 Å. In the fourth Ag site, Ag(4) is bonded in a distorted octahedral geometry to two equivalent N(11), two equivalent N(2), and two equivalent N(7) atoms. Both Ag(4)-N(11) bond lengths are 2.63 Å. Both Ag(4)-N(2) bond lengths are 2.30 Å. Both Ag(4)-N(7) bond lengths are 2.78 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(18), one C(22), and one N(7) atom. The C(1)-C(18) bond length is 1.51 Å. The C(1)-C(22) bond length is 1.37 Å. The C(1)-N(7) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(1) atom. The C(2)-N(6) bond length is 1.32 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(8), one C(9), and one N(4) atom. The C(3)-C(8) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.51 Å. The C(3)-N(4) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(13), one C(23), and one N(9) atom. The C(4)-C(13) bond length is 1.51 Å. The C(4)-C(23) bond length is 1.40 Å. The C(4)-N(9) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(2) atom. The C(5)-N(3) bond length is 1.33 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(3), and one H(3) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-N(3) bond length is 1.33 Å. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(7)-N(1) bond length is 1.34 Å. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(5), and one H(5) atom. The C(8)-N(5) bond length is 1.34 Å. The C(8)-H(5) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a water-like geometry to one C(11), one C(3), one H(6), and one H(7) atom. The C(9)-C(11) bond length is 1.50 Å. The C(9)-H(6) bond length is 0.99 Å. The C(9)-H(7) bond length is 0.99 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(8) atom. The C(10)-N(5) bond length is 1.35 Å. The C(10)-H(8) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(6), one C(9), and one N(1) atom. The C(11)-N(1) bond length is 1.33 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(18), one C(26), and one N(2) atom. The C(12)-C(18) bond length is 1.51 Å. The C(12)-C(26) bond length is 1.41 Å. The C(12)-N(2) bond length is 1.34 Å. In the thirteenth C site, C(13) is bonded in a water-like geometry to one C(14), one C(4), one H(10), and one H(9) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-H(10) bond length is 0.99 Å. The C(13)-H(9) bond length is 0.99 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(24), and one N(8) atom. The C(14)-C(24) bond length is 1.39 Å. The C(14)-N(8) bond length is 1.34 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(15)-N(2) bond length is 1.33 Å. The C(15)-H(11) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(12) atom. The C(16)-N(12) bond length is 1.32 Å. The C(16)-H(12) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(17)-N(4) bond length is 1.35 Å. The C(17)-H(13) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a water-like geometry to one C(1); one C(12); and two equivalent H(14,15) atoms. Both C(18)-H(14,15) bond lengths are 0.99 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(16) atom. The C(19)-N(11) bond length is 1.34 Å. The C(19)-H(16) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(17) atom. The C(20)-N(7) bond length is 1.32 Å. The C(20)-H(17) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(18) atom. The C(21)-N(9) bond length is 1.33 Å. The C(21)-H(18) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(6), and one H(19) atom. The C(22)-N(6) bond length is 1.34 Å. The C(22)-H(19) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(11), and one H(20) atom. The C(23)-N(11) bond length is 1.34 Å. The C(23)-H(20) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(10), and one H(21) atom. The C(24)-N(10) bond length is 1.31 Å. The C(24)-H(21) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(22) atom. The C(25)-N(8) bond length is 1.32 Å. The C(25)-H(22) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(12), and one H(23) atom. The C(26)-N(12) bond length is 1.34 Å. The C(26)-H(23) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(24) atom. The C(27)-N(10) bond length is 1.31 Å. The C(27)-H(24) bond length is 0.95 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(3), one C(11), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(4), one C(12), and one C(15) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(5), and one C(6) atom. In the fourth N site, N(4) is bonded in a distorted bent 120 degrees geometry to one Ag(3), one C(17), and one C(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(1), one Ag(2), one C(10), and one C(8) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ag(1), one Ag(2), one C(2), and one C(22) atom. In the seventh N site, N(7) is bonded in a distorted bent 120 degrees geometry to one Ag(4), one C(1), and one C(20) atom. In the eighth N site, N(8) is bonded in a 2-coordinate geometry to one Ag(1), one Ag(2), one C(14), and one C(25) atom. In the ninth N site, N(9) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(2), one C(21), and one C(4) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(24), and one C(27) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(19), and one C(23) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(16), and one C(26) atom. There are twenty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one Ag(2) and one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one Ag(2) and one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(14,15) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(23) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(25) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(26) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(27) atom. Linkers: 24 c1cnc(Cc2cnccn2)cn1. Metal clusters: 8 [N][Ag]([N])([N])([N])[Ag] ,8 [Ag]. The MOF has largest included sphere 5.10 A, density 1.38 g/cm3, surface area 3700.89 m2/g, accessible volume 0.40 cm3/g

UKUCAF_clean

CoC8H10(N2S)2(CH)8C9H8O4 is Indium-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules; four 1,3-dimethoxy-2,2-bis(methoxymethyl)propane molecules; and four CoC8H10(N2S)2 clusters. In each CoC8H10(N2S)2 cluster, Co(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent S(1) atoms. Both Co(1)-N(1) bond lengths are 2.19 Å. Both Co(1)-N(2) bond lengths are 2.22 Å. Both Co(1)-S(1) bond lengths are 2.45 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(8)-N(2) bond length is 1.30 Å. The C(8)-H(9) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(12) atom. The C(12)-N(2) bond length is 1.28 Å. The C(12)-H(12) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(12), and one C(8) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one S(1) atom. The H(13)-S(1) bond length is 1.20 Å. S(1) is bonded in a distorted single-bond geometry to one Co(1) and one H(13) atom. Linkers: 4 c1cc(OCC(COc2ccncc2)(COc2ccncc2)COc2ccncc2)ccn1. Metal clusters: 4 S[Co]S. The MOF has largest included sphere 7.21 A, density 1.06 g/cm3, surface area 4623.11 m2/g, accessible volume 0.38 cm3/g

PAQJUM_clean

AlPO4 is Low Tridymite-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Al(1)-O(3) bond length is 1.71 Å. The Al(1)-O(6) bond length is 1.69 Å. The Al(1)-O(7) bond length is 1.73 Å. The Al(1)-O(8) bond length is 1.75 Å. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Al(2)-O(1) bond length is 1.76 Å. The Al(2)-O(2) bond length is 1.71 Å. The Al(2)-O(4) bond length is 1.71 Å. The Al(2)-O(5) bond length is 1.72 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and corners with three equivalent Al(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.49 Å. The P(1)-O(8) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra and corners with three equivalent Al(1)O4 tetrahedra. The P(2)-O(3) bond length is 1.48 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.47 Å. The P(2)-O(7) bond length is 1.50 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Al(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. Linkers: 36 [O]P([O])([O])=O. Metal clusters: 36 [Al]. The MOF has largest included sphere 6.17 A, density 1.68 g/cm3, surface area 2560.24 m2/g, accessible volume 0.30 cm3/g

XEJXAN_clean

NiC8NH6O5CH2 crystallizes in the orthorhombic P2_12_12 space group. The structure consists of four 02329_fluka molecules inside a NiC8NH6O5 framework. In the NiC8NH6O5 framework, Ni(1) is bonded in an octahedral geometry to one N(1), one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Ni(1)-N(1) bond length is 2.07 Å. The Ni(1)-O(1) bond length is 2.05 Å. The Ni(1)-O(2) bond length is 2.03 Å. The Ni(1)-O(3) bond length is 2.13 Å. The Ni(1)-O(4) bond length is 2.07 Å. The Ni(1)-O(5) bond length is 2.08 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(3) is bonded in a distorted water-like geometry to one H(3) and one O(3) atom. The C(3)-H(3) bond length is 1.00 Å. The C(3)-O(3) bond length is 1.45 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(4)-O(4) bond length is 1.27 Å. The C(4)-O(5) bond length is 1.23 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one H(5) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.37 Å. The C(5)-H(5) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(6) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(6) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(8) atom. The C(7)-C(7) bond length is 1.47 Å. The C(7)-C(8) bond length is 1.40 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(7) atom. The C(8)-H(7) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(9)-N(1) bond length is 1.36 Å. The C(9)-H(8) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(5), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one O(3) atom. The H(4)-O(3) bond length is 0.95 Å. In the third H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one C(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(4) atom. Linkers: 2 [c]1cc(-c2ccncc2)ccn1 ,2 c1cc(-c2ccncc2)ccn1 ,4 [O]C(=O)C[C@H](O)C([O])=O. Metal clusters: 4 [Ni]. RCSR code: hcb. The MOF has largest included sphere 4.28 A, density 1.58 g/cm3, surface area 3495.20 m2/g, accessible volume 0.16 cm3/g

ZOXTIR_clean

ErZnC12H7(NO2)4 crystallizes in the monoclinic C2/c space group. Er(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(7), one O(8), and two equivalent O(6) atoms. The Er(1)-O(2) bond length is 2.27 Å. The Er(1)-O(3) bond length is 2.21 Å. The Er(1)-O(7) bond length is 2.27 Å. The Er(1)-O(8) bond length is 2.44 Å. There is one shorter (2.40 Å) and one longer (2.52 Å) Er(1)-O(6) bond length. Zn(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(4), one O(1), one O(4), and one O(5) atom. The Zn(1)-N(1) bond length is 2.07 Å. The Zn(1)-N(2) bond length is 2.13 Å. The Zn(1)-N(4) bond length is 2.08 Å. The Zn(1)-O(1) bond length is 2.25 Å. The Zn(1)-O(4) bond length is 2.18 Å. The Zn(1)-O(5) bond length is 2.21 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one N(4) atom. The C(1)-C(6) bond length is 1.39 Å. The C(1)-N(4) bond length is 1.37 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(6), one O(2), and one O(5) atom. The C(2)-C(6) bond length is 1.48 Å. The C(2)-O(2) bond length is 1.27 Å. The C(2)-O(5) bond length is 1.26 Å. In the third C site, C(3) is bonded in a trigonal non-coplanar geometry to one C(9), one H(2), one H(5), and one H(6) atom. The C(3)-C(9) bond length is 1.49 Å. The C(3)-H(2) bond length is 0.96 Å. The C(3)-H(5) bond length is 0.96 Å. The C(3)-H(6) bond length is 0.96 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(11), one C(12), and one N(3) atom. The C(4)-C(11) bond length is 1.38 Å. The C(4)-C(12) bond length is 1.48 Å. The C(4)-N(3) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(10), one H(3), one H(4), and one H(7) atom. The C(5)-C(10) bond length is 1.49 Å. The C(5)-H(3) bond length is 0.96 Å. The C(5)-H(4) bond length is 0.96 Å. The C(5)-H(7) bond length is 0.96 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one N(1) atom. The C(6)-N(1) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(7) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(7) bond length is 1.28 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one N(3) atom. The C(9)-N(2) bond length is 1.33 Å. The C(9)-N(3) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one N(4) atom. The C(10)-N(1) bond length is 1.34 Å. The C(10)-N(4) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(4) and one N(2) atom. The C(11)-N(2) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(4), one O(6), and one O(8) atom. The C(12)-O(6) bond length is 1.26 Å. The C(12)-O(8) bond length is 1.26 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(10), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(4), one C(9), and one H(1) atom. The N(3)-H(1) bond length is 0.88 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one C(10) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(5) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(2) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the fifth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Er(1) and one C(12) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Er(1) and one C(7) atom. In the seventh O site, O(8) is bonded in a distorted single-bond geometry to one Er(1) and one C(12) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one Er(1) and one C(8) atom. Linkers: 4 Cc1nc(C([O])=O)c(C([O])=O)[nH]1 ,2 CC1=N[C](C([O])=O)C(C([O])=O)=N1 ,2 CC1=NC(C([O])=O)=C(C([O])=O)[N]1. Metal clusters: 4 [Er] ,4 [Zn]. The MOF has largest included sphere 5.96 A, density 1.95 g/cm3, surface area 2912.60 m2/g, accessible volume 0.20 cm3/g

IBEYOE_clean

Mo12Cd3(P4O25)2 crystallizes in the triclinic P-1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(16), one O(19), one O(22), one O(8), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(4)O5 square pyramid, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(1)-O(16) bond length is 1.94 Å. The Mo(1)-O(19) bond length is 2.11 Å. The Mo(1)-O(22) bond length is 1.98 Å. The Mo(1)-O(8) bond length is 2.29 Å. The Mo(1)-O(9) bond length is 2.04 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(15), one O(18), one O(20), and one O(24) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Mo(4)O5 square pyramid, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 48°. The Mo(2)-O(11) bond length is 1.97 Å. The Mo(2)-O(15) bond length is 2.04 Å. The Mo(2)-O(18) bond length is 2.12 Å. The Mo(2)-O(20) bond length is 2.24 Å. The Mo(2)-O(24) bond length is 1.93 Å. In the third Mo site, Mo(3) is bonded to one O(12), one O(17), one O(21), one O(23), and one O(7) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, an edgeedge with one Mo(5)O5 square pyramid, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(3)-O(12) bond length is 2.29 Å. The Mo(3)-O(17) bond length is 2.13 Å. The Mo(3)-O(21) bond length is 1.96 Å. The Mo(3)-O(23) bond length is 1.94 Å. The Mo(3)-O(7) bond length is 2.03 Å. In the fourth Mo site, Mo(4) is bonded to one O(13), one O(16), one O(18), one O(20), and one O(22) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Mo(1)O5 square pyramid, and an edgeedge with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(4)-O(13) bond length is 2.06 Å. The Mo(4)-O(16) bond length is 1.92 Å. The Mo(4)-O(18) bond length is 2.14 Å. The Mo(4)-O(20) bond length is 2.28 Å. The Mo(4)-O(22) bond length is 1.96 Å. In the fifth Mo site, Mo(5) is bonded to one O(14), one O(19), one O(21), one O(23), and one O(8) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(1)O5 square pyramid, and an edgeedge with one Mo(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(5)-O(14) bond length is 2.04 Å. The Mo(5)-O(19) bond length is 2.10 Å. The Mo(5)-O(21) bond length is 1.97 Å. The Mo(5)-O(23) bond length is 1.94 Å. The Mo(5)-O(8) bond length is 2.29 Å. In the sixth Mo site, Mo(6) is bonded to one O(11), one O(12), one O(17), one O(24), and one O(3) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, an edgeedge with one Mo(2)O5 square pyramid, and an edgeedge with one Mo(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 48°. The Mo(6)-O(11) bond length is 1.96 Å. The Mo(6)-O(12) bond length is 2.25 Å. The Mo(6)-O(17) bond length is 2.12 Å. The Mo(6)-O(24) bond length is 1.92 Å. The Mo(6)-O(3) bond length is 2.05 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form distorted CdO5 square pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Cd(1)-O(1) bond length is 2.27 Å. The Cd(1)-O(2) bond length is 2.23 Å. The Cd(1)-O(4) bond length is 2.25 Å. The Cd(1)-O(5) bond length is 2.24 Å. The Cd(1)-O(6) bond length is 2.47 Å. In the second Cd site, Cd(2) is bonded to two equivalent O(11), two equivalent O(21), and two equivalent O(22) atoms to form CdO6 octahedra that share corners with two equivalent Mo(1)O5 square pyramids, corners with two equivalent Mo(2)O5 square pyramids, corners with two equivalent Mo(3)O5 square pyramids, corners with two equivalent Mo(4)O5 square pyramids, corners with two equivalent Mo(5)O5 square pyramids, and corners with two equivalent Mo(6)O5 square pyramids. Both Cd(2)-O(11) bond lengths are 2.25 Å. Both Cd(2)-O(21) bond lengths are 2.24 Å. Both Cd(2)-O(22) bond lengths are 2.27 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(20), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, a cornercorner with one Mo(6)O5 square pyramid, and a cornercorner with one Cd(1)O5 square pyramid. The P(1)-O(1) bond length is 1.49 Å. The P(1)-O(12) bond length is 1.55 Å. The P(1)-O(20) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(13), one O(15), one O(2), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, and a cornercorner with one Cd(1)O5 square pyramid. The P(2)-O(13) bond length is 1.52 Å. The P(2)-O(15) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.47 Å. The P(2)-O(25) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(6)O5 square pyramid, and corners with two equivalent Cd(1)O5 square pyramids. The P(3)-O(3) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.50 Å. The P(3)-O(6) bond length is 1.58 Å. The P(3)-O(7) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(4), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Cd(1)O5 square pyramid. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(4) bond length is 1.52 Å. The P(4)-O(9) bond length is 1.54 Å. There are twenty-five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cd(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cd(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mo(6) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cd(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mo(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(5), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mo(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mo(2), one Mo(6), and one Cd(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(6), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(4) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Mo(5) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Mo(2) and one P(2) atom. In the sixteenth O site, O(16) is bonded in an L-shaped geometry to one Mo(1) and one Mo(4) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(6) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(4) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(5) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Mo(2), one Mo(4), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Mo(3), one Mo(5), and one Cd(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(4), and one Cd(2) atom. In the twenty-third O site, O(23) is bonded in an L-shaped geometry to one Mo(3) and one Mo(5) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one Mo(2) and one Mo(6) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one P(2) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 3 [Cd] ,12 [Mo]. The MOF has largest included sphere 6.06 A, density 2.35 g/cm3, surface area 1808.16 m2/g, accessible volume 0.20 cm3/g

SOMFAC_clean

InC12H4(SO4)2 crystallizes in the tetragonal P4_322 space group. In(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both In(1)-O(1) bond lengths are 2.36 Å. Both In(1)-O(2) bond lengths are 2.22 Å. Both In(1)-O(3) bond lengths are 2.34 Å. Both In(1)-O(4) bond lengths are 2.24 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(1)-C(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(4), one C(6), and one S(1) atom. The C(2)-C(4) bond length is 1.37 Å. The C(2)-C(6) bond length is 1.48 Å. The C(2)-S(1) bond length is 1.69 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(5), and one S(1) atom. The C(3)-C(5) bond length is 1.47 Å. The C(3)-S(1) bond length is 1.71 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.24 Å. The C(5)-O(2) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.26 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. S(1) is bonded in an L-shaped geometry to one C(2) and one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one In(1) and one C(5) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one In(1) and one C(5) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one In(1) and one C(6) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one In(1) and one C(6) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 4 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: dia. The MOF has largest included sphere 6.71 A, density 1.05 g/cm3, surface area 3491.15 m2/g, accessible volume 0.58 cm3/g

QADWUQ_clean

DyC7PNH6O8CH crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a DyC7PNH6O8 framework. In the DyC7PNH6O8 framework, Dy(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Dy(1)-O(1) bond length is 2.28 Å. The Dy(1)-O(3) bond length is 2.27 Å. The Dy(1)-O(4) bond length is 2.37 Å. The Dy(1)-O(5) bond length is 2.38 Å. The Dy(1)-O(6) bond length is 2.42 Å. The Dy(1)-O(7) bond length is 2.42 Å. The Dy(1)-O(8) bond length is 2.44 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-N(1) bond length is 1.36 Å. In the fifth C site, C(6) is bonded in a distorted water-like geometry to one C(5); one P(1); and two equivalent H(5,6) atoms. The C(6)-P(1) bond length is 1.81 Å. Both C(6)-H(5,6) bond lengths are 0.97 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(7)-O(5) bond length is 1.25 Å. The C(7)-O(6) bond length is 1.24 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(8)-O(7) bond length is 1.24 Å. The C(8)-O(8) bond length is 1.26 Å. P(1) is bonded in a distorted tetrahedral geometry to one C(6), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.49 Å. N(1) is bonded in a trigonal planar geometry to one C(1), one C(5), and one O(4) atom. The N(1)-O(4) bond length is 1.33 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one O(2) atom. The H(7)-O(2) bond length is 0.82 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Dy(1) and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(7) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Dy(1) and one N(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(8) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Dy(1) and one C(8) atom. Linkers: 4 [O]P(=O)(O)Cc1cccc[n+]1[O-] ,4 [O]C(=O)C([O])=O. Metal clusters: 4 [Dy]. The MOF has largest included sphere 4.54 A, density 1.89 g/cm3, surface area 2953.71 m2/g, accessible volume 0.25 cm3/g

CAYDIR_clean

CuC6N8H8O crystallizes in the tetragonal P4_1 space group. Cu(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(4), one N(5), one N(8), and one O(1) atom. The Cu(1)-N(1) bond length is 1.94 Å. The Cu(1)-N(4) bond length is 1.97 Å. The Cu(1)-N(5) bond length is 1.96 Å. The Cu(1)-N(8) bond length is 1.99 Å. The Cu(1)-O(1) bond length is 2.33 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(4) bond length is 1.34 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1) and two equivalent H(1,2) atoms. Both C(2)-H(1,2) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(3,4) and one O(1) atom. Both C(3)-H(3,4) bond lengths are 0.97 Å. The C(3)-O(1) bond length is 1.45 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(5,6) and one O(1) atom. Both C(4)-H(5,6) bond lengths are 0.97 Å. The C(4)-O(1) bond length is 1.44 Å. In the fifth C site, C(5) is bonded in a water-like geometry to one C(6) and two equivalent H(7,8) atoms. The C(5)-C(6) bond length is 1.49 Å. Both C(5)-H(7,8) bond lengths are 0.97 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(5), and one N(8) atom. The C(6)-N(5) bond length is 1.34 Å. The C(6)-N(8) bond length is 1.31 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.31 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.37 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cu(1), one C(1), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(6), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a water-like geometry to one N(5) and one N(7) atom. The N(6)-N(7) bond length is 1.30 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. The N(7)-N(8) bond length is 1.37 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(6), and one N(7) atom. There are four inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(3), and one C(4) atom. Linkers: 4 C(CC1=NN=N[N]1)OCCC1=NN=N[N]1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 5.11 A, density 1.50 g/cm3, surface area 3931.15 m2/g, accessible volume 0.28 cm3/g

XOJWEZ_clean

CuC10N4H14Br crystallizes in the orthorhombic Ima2 space group. Cu(1) is bonded to two equivalent N(1) and two equivalent Br(1) atoms to form distorted corner-sharing CuBr2N2 tetrahedra. Both Cu(1)-N(1) bond lengths are 1.99 Å. There is one shorter (2.50 Å) and one longer (2.78 Å) Cu(1)-Br(1) bond length. There are five inequivalent C sites. In the first C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(2); one H(7); and two equivalent H(5,6) atoms. The C(5)-C(2) bond length is 1.47 Å. The C(5)-H(7) bond length is 0.96 Å. Both C(5)-H(5,6) bond lengths are 0.96 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. The C(1)-C(1) bond length is 1.48 Å. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(3) bond length is 1.41 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(2) atom. The C(2)-N(2) bond length is 1.34 Å. In the fourth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one N(1) atom. The C(3)-C(4) bond length is 1.48 Å. The C(3)-N(1) bond length is 1.33 Å. In the fifth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(3); one H(2); and two equivalent H(3,4) atoms. The C(4)-H(2) bond length is 0.96 Å. Both C(4)-H(3,4) bond lengths are 0.96 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(3), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a 2-coordinate geometry to one C(2), one N(1), and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. Br(1) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms. Linkers: 2 Cc1n[nH]c(C)c1-c1c(C)n[nH]c1C. Metal clusters: 2 [Cu]. The MOF has largest included sphere 5.26 A, density 1.41 g/cm3, surface area 4321.68 m2/g, accessible volume 0.34 cm3/g

REGSUS_clean

(CH2)2C4BiO7 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and four C4BiO7 clusters. In each C4BiO7 cluster, there are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.15 Å. The C(1)-O(2) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one O(4), and one O(5) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-O(4) bond length is 1.28 Å. The C(2)-O(5) bond length is 1.32 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one O(3) atom. The C(3)-O(3) bond length is 1.42 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(5)-O(6) bond length is 1.26 Å. The C(5)-O(7) bond length is 1.27 Å. Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. The Bi(1)-O(1) bond length is 2.44 Å. The Bi(1)-O(2) bond length is 2.53 Å. The Bi(1)-O(3) bond length is 2.10 Å. The Bi(1)-O(5) bond length is 2.24 Å. The Bi(1)-O(6) bond length is 2.46 Å. The Bi(1)-O(7) bond length is 2.46 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one C(1) and one Bi(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one C(3) and one Bi(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one C(2) and one Bi(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(5) and one Bi(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one C(5) and one Bi(1) atom. Linkers: 6 [O]C(=O)[CH]C([O])(CC([O])=O)C([O])=O ,2 [O][C]C([O])([CH]C([O])=O)CC([O])=O. Metal clusters: 4 [O][C]=O.[O][C]=O.[O][C]O[Bi]1O[C]C(=O)O1.[O][C]O[Bi]1O[C]C(=O)O1. The MOF has largest included sphere 4.54 A, density 2.48 g/cm3, surface area 2073.37 m2/g, accessible volume 0.16 cm3/g

YOFLUB_clean

CuH8(C2N)4(C3H2)4 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules and four CuH8(C2N)4 clusters. In each CuH8(C2N)4 cluster, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Cu(1)-N(1) bond length is 2.10 Å. The Cu(1)-N(2) bond length is 2.10 Å. The Cu(1)-N(3) bond length is 2.02 Å. The Cu(1)-N(4) bond length is 2.01 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.93 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(9) bond length is 0.93 Å. In the sixth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.33 Å. The C(15)-H(12) bond length is 0.93 Å. In the seventh C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(16)-N(4) bond length is 1.33 Å. The C(16)-H(13) bond length is 0.93 Å. In the eighth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(20)-N(4) bond length is 1.34 Å. The C(20)-H(16) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(15) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(16), and one C(20) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. Linkers: 8 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 9.50 A, density 0.42 g/cm3, surface area 5103.57 m2/g, accessible volume 1.88 cm3/g

CUPHUS_clean

CuH16(C5N)4 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CuH16(C5N)4 clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one N(1), one N(2), one N(4), and one N(6) atom. The Cu(1)-N(1) bond length is 2.03 Å. The Cu(1)-N(2) bond length is 2.00 Å. The Cu(1)-N(4) bond length is 2.01 Å. The Cu(1)-N(6) bond length is 2.04 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one N(3), one N(5), one N(7), and one N(8) atom. The Cu(2)-N(3) bond length is 2.03 Å. The Cu(2)-N(5) bond length is 2.03 Å. The Cu(2)-N(7) bond length is 2.02 Å. The Cu(2)-N(8) bond length is 2.02 Å. There are forty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(13), one C(35), and one C(8) atom. The C(1)-C(13) bond length is 1.50 Å. The C(1)-C(35) bond length is 1.38 Å. The C(1)-C(8) bond length is 1.40 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(20), one C(21), and one C(22) atom. The C(2)-C(20) bond length is 1.39 Å. The C(2)-C(21) bond length is 1.36 Å. The C(2)-C(22) bond length is 1.49 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(25), and one C(7) atom. The C(3)-C(16) bond length is 1.38 Å. The C(3)-C(25) bond length is 1.40 Å. The C(3)-C(7) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(33) and one H(1) atom. The C(4)-C(33) bond length is 1.38 Å. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(6), and one H(2) atom. The C(5)-C(35) bond length is 1.38 Å. The C(5)-N(6) bond length is 1.34 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(19), one C(27), and one C(33) atom. The C(6)-C(19) bond length is 1.38 Å. The C(6)-C(27) bond length is 1.40 Å. The C(6)-C(33) bond length is 1.48 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(18), one C(3), and one C(9) atom. The C(7)-C(18) bond length is 1.37 Å. The C(7)-C(9) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(1) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(23), one C(7), and one H(4) atom. The C(9)-C(23) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(2), and one H(5) atom. The C(10)-C(16) bond length is 1.39 Å. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(6) atom. The C(11)-N(5) bond length is 1.32 Å. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(22) and one H(7) atom. The C(12)-C(22) bond length is 1.37 Å. The C(12)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(1), one C(24), and one C(37) atom. The C(13)-C(24) bond length is 1.39 Å. The C(13)-C(37) bond length is 1.38 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(5), and one H(8) atom. The C(14)-C(27) bond length is 1.38 Å. The C(14)-N(5) bond length is 1.33 Å. The C(14)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(15)-N(1) bond length is 1.33 Å. The C(15)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(10), one C(3), and one H(10) atom. The C(16)-H(10) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(4), and one H(11) atom. The C(17)-C(20) bond length is 1.38 Å. The C(17)-N(4) bond length is 1.34 Å. The C(17)-H(11) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(7) and one H(12,17) atom. The C(18)-H(12,17) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(6) and one H(13) atom. The C(19)-H(13) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(17), one C(2), and one H(14) atom. The C(20)-H(14) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(2) and one H(15) atom. The C(21)-H(15) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(12), one C(2), and one C(31) atom. The C(22)-C(31) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(16) atom. The C(23)-N(3) bond length is 1.34 Å. The C(23)-H(16) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(13) and one H(12,17) atom. The C(24)-H(12,17) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(3) and one H(18) atom. The C(25)-H(18) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(19) atom. The C(26)-N(3) bond length is 1.34 Å. The C(26)-H(19) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(14), one C(6), and one H(20) atom. The C(27)-H(20) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(21) atom. The C(28)-N(4) bond length is 1.32 Å. The C(28)-H(21) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(33) and one H(22) atom. The C(29)-C(33) bond length is 1.40 Å. The C(29)-H(22) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(23) atom. The C(30)-N(1) bond length is 1.35 Å. The C(30)-H(23) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(22) and one H(24) atom. The C(31)-H(24) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(25) atom. The C(32)-N(2) bond length is 1.36 Å. The C(32)-H(25) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(29), one C(4), and one C(6) atom. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(26) atom. The C(34)-N(6) bond length is 1.35 Å. The C(34)-H(26) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one H(27) atom. The C(35)-H(27) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(28) atom. The C(36)-N(8) bond length is 1.32 Å. The C(36)-H(28) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(13) and one H(29) atom. The C(37)-H(29) bond length is 0.93 Å. In the thirty-eighth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(30) atom. The C(38)-N(8) bond length is 1.34 Å. The C(38)-H(30) bond length is 0.93 Å. In the thirty-ninth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(31) atom. The C(39)-N(7) bond length is 1.33 Å. The C(39)-H(31) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(32) atom. The C(40)-N(7) bond length is 1.34 Å. The C(40)-H(32) bond length is 0.93 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(15), and one C(30) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(32) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(23), and one C(26) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(17), and one C(28) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(14) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(34), and one C(5) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(2), one C(39), and one C(40) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(2), one C(36), and one C(38) atom. There are thirty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12,17) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(27) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(28) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(29) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(30) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fourth H site, H(25) is bonded in a single-bond geometry to one C(32) atom. In the twenty-fifth H site, H(26) is bonded in a single-bond geometry to one C(34) atom. In the twenty-sixth H site, H(27) is bonded in a single-bond geometry to one C(35) atom. In the twenty-seventh H site, H(28) is bonded in a single-bond geometry to one C(36) atom. In the twenty-eighth H site, H(29) is bonded in a single-bond geometry to one C(37) atom. In the twenty-ninth H site, H(30) is bonded in a single-bond geometry to one C(38) atom. In the thirtieth H site, H(31) is bonded in a single-bond geometry to one C(39) atom. In the thirty-first H site, H(32) is bonded in a single-bond geometry to one C(40) atom. Linkers: 32 c1cc(-c2ccncc2)ccn1. Metal clusters: 16 [Cu]. The MOF has largest included sphere 7.46 A, density 0.68 g/cm3, surface area 4938.39 m2/g, accessible volume 1.09 cm3/g

NIGFUF_clean

DyH3(C3O2)3 crystallizes in the monoclinic C2/c space group. Dy(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. The Dy(1)-O(1) bond length is 2.29 Å. The Dy(1)-O(3) bond length is 2.37 Å. The Dy(1)-O(4) bond length is 2.37 Å. The Dy(1)-O(5) bond length is 2.42 Å. The Dy(1)-O(6) bond length is 2.26 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(6) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(3) atom. The C(8)-O(2) bond length is 1.18 Å. The C(8)-O(3) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(9)-O(4) bond length is 1.25 Å. The C(9)-O(5) bond length is 1.22 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(8) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(8) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Dy(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Dy(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 [C]1O[Dy]23(O1)(O[C]O2)O[C]O[Dy]12(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 7.46 A, density 1.23 g/cm3, surface area 2720.14 m2/g, accessible volume 0.53 cm3/g

ZIMLIS_clean

TbC5NHO4(CH)2 crystallizes in the tetragonal I4_1/a space group. The structure consists of thirty-two 02329_fluka molecules inside a TbC5NHO4 framework. In the TbC5NHO4 framework, Tb(1) is bonded in a distorted pentagonal planar geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Tb(1)-N(1) bond length is 2.47 Å. The Tb(1)-O(1) bond length is 2.40 Å. The Tb(1)-O(2) bond length is 2.42 Å. The Tb(1)-O(3) bond length is 2.37 Å. The Tb(1)-O(4) bond length is 2.34 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.33 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(3) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one N(1) atom. The C(5)-C(7) bond length is 1.52 Å. The C(5)-N(1) bond length is 1.34 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(6)-O(3) bond length is 1.28 Å. The C(6)-O(4) bond length is 1.26 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.28 Å. N(1) is bonded in a trigonal planar geometry to one Tb(1), one C(1), and one C(5) atom. H(3) is bonded in a single-bond geometry to one C(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(6) atom. Linkers: 16 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 16 [Tb]. The MOF has largest included sphere 8.93 A, density 1.11 g/cm3, surface area 2889.19 m2/g, accessible volume 0.62 cm3/g

OXUNEB_clean

MgMo12Cd2CP8NH14(O25Cl)2CH3NH2 crystallizes in the triclinic P-1 space group. The structure consists of two methylammonium molecules inside a MgMo12Cd2CP8NH14(O25Cl)2 framework. In the MgMo12Cd2CP8NH14(O25Cl)2 framework, Mg(1) is bonded in a distorted see-saw-like geometry to one N(1), one O(36), one O(41), and one O(8) atom. The Mg(1)-N(1) bond length is 2.02 Å. The Mg(1)-O(36) bond length is 2.05 Å. The Mg(1)-O(41) bond length is 2.40 Å. The Mg(1)-O(8) bond length is 2.30 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(17), one O(22), one O(25), one O(5), and one Cl(2) atom to form distorted MoClO5 octahedra that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 50°. The Mo(1)-O(1) bond length is 2.21 Å. The Mo(1)-O(17) bond length is 2.13 Å. The Mo(1)-O(22) bond length is 1.94 Å. The Mo(1)-O(25) bond length is 1.98 Å. The Mo(1)-O(5) bond length is 2.09 Å. The Mo(1)-Cl(2) bond length is 1.67 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(17), one O(18), one O(23), and one O(6) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one Cd(1)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Mo(1)ClO5 octahedra, and an edgeedge with one Mo(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 48°. The Mo(2)-O(1) bond length is 2.28 Å. The Mo(2)-O(17) bond length is 2.10 Å. The Mo(2)-O(18) bond length is 1.96 Å. The Mo(2)-O(23) bond length is 1.96 Å. The Mo(2)-O(6) bond length is 2.04 Å. In the third Mo site, Mo(3) is bonded to one O(18), one O(19), one O(2), one O(23), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one Cd(1)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(2)O5 square pyramid, and an edgeedge with one Mo(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(3)-O(18) bond length is 1.97 Å. The Mo(3)-O(19) bond length is 2.10 Å. The Mo(3)-O(2) bond length is 2.28 Å. The Mo(3)-O(23) bond length is 1.96 Å. The Mo(3)-O(9) bond length is 2.05 Å. In the fourth Mo site, Mo(4) is bonded to one O(10), one O(19), one O(2), one O(20), and one O(24) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(3)O5 square pyramid, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(4)-O(10) bond length is 2.07 Å. The Mo(4)-O(19) bond length is 2.10 Å. The Mo(4)-O(2) bond length is 2.31 Å. The Mo(4)-O(20) bond length is 1.94 Å. The Mo(4)-O(24) bond length is 1.97 Å. In the fifth Mo site, Mo(5) is bonded to one O(13), one O(20), one O(21), one O(24), and one O(3) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and an edgeedge with one Mo(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(5)-O(13) bond length is 2.03 Å. The Mo(5)-O(20) bond length is 1.94 Å. The Mo(5)-O(21) bond length is 2.14 Å. The Mo(5)-O(24) bond length is 1.96 Å. The Mo(5)-O(3) bond length is 2.29 Å. In the sixth Mo site, Mo(6) is bonded in a 6-coordinate geometry to one O(14), one O(21), one O(22), one O(25), one O(3), and one Cl(1) atom. The Mo(6)-O(14) bond length is 2.03 Å. The Mo(6)-O(21) bond length is 2.11 Å. The Mo(6)-O(22) bond length is 1.95 Å. The Mo(6)-O(25) bond length is 1.97 Å. The Mo(6)-O(3) bond length is 2.28 Å. The Mo(6)-Cl(1) bond length is 1.68 Å. In the seventh Mo site, Mo(7) is bonded to one O(26), one O(30), one O(44), one O(49), and one O(50) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and an edgeedge with one Mo(8)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(7)-O(26) bond length is 2.28 Å. The Mo(7)-O(30) bond length is 2.07 Å. The Mo(7)-O(44) bond length is 2.14 Å. The Mo(7)-O(49) bond length is 1.94 Å. The Mo(7)-O(50) bond length is 1.96 Å. In the eighth Mo site, Mo(8) is bonded to one O(26), one O(31), one O(42), one O(44), and one O(45) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, an edgeedge with one Mo(7)O5 square pyramid, and an edgeedge with one Mo(9)O5 square pyramid. The corner-sharing octahedral tilt angles are 49°. The Mo(8)-O(26) bond length is 2.28 Å. The Mo(8)-O(31) bond length is 2.05 Å. The Mo(8)-O(42) bond length is 1.96 Å. The Mo(8)-O(44) bond length is 2.10 Å. The Mo(8)-O(45) bond length is 1.94 Å. In the ninth Mo site, Mo(9) is bonded to one O(27), one O(34), one O(42), one O(45), and one O(46) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, an edgeedge with one Mo(10)O5 square pyramid, and an edgeedge with one Mo(8)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(9)-O(27) bond length is 2.26 Å. The Mo(9)-O(34) bond length is 2.06 Å. The Mo(9)-O(42) bond length is 1.97 Å. The Mo(9)-O(45) bond length is 1.95 Å. The Mo(9)-O(46) bond length is 2.07 Å. In the tenth Mo site, Mo(10) is bonded to one O(27), one O(35), one O(43), one O(46), and one O(47) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, an edgeedge with one Mo(11)O5 square pyramid, and an edgeedge with one Mo(9)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(10)-O(27) bond length is 2.28 Å. The Mo(10)-O(35) bond length is 2.05 Å. The Mo(10)-O(43) bond length is 1.97 Å. The Mo(10)-O(46) bond length is 2.08 Å. The Mo(10)-O(47) bond length is 1.94 Å. In the eleventh Mo site, Mo(11) is bonded to one O(28), one O(38), one O(43), one O(47), and one O(48) atom to form distorted MoO5 square pyramids that share a cornercorner with one Cd(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and an edgeedge with one Mo(10)O5 square pyramid. The corner-sharing octahedral tilt angles are 48°. The Mo(11)-O(28) bond length is 2.25 Å. The Mo(11)-O(38) bond length is 2.07 Å. The Mo(11)-O(43) bond length is 1.97 Å. The Mo(11)-O(47) bond length is 1.94 Å. The Mo(11)-O(48) bond length is 2.10 Å. In the twelfth Mo site, Mo(12) is bonded in a 5-coordinate geometry to one O(28), one O(39), one O(48), one O(49), and one O(50) atom. The Mo(12)-O(28) bond length is 2.33 Å. The Mo(12)-O(39) bond length is 2.02 Å. The Mo(12)-O(48) bond length is 2.10 Å. The Mo(12)-O(49) bond length is 1.93 Å. The Mo(12)-O(50) bond length is 1.97 Å. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(11), one O(18), one O(32), one O(4), and one O(7) atom to form distorted CdO5 square pyramids that share a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Cd(1)-O(11) bond length is 2.24 Å. The Cd(1)-O(18) bond length is 2.76 Å. The Cd(1)-O(32) bond length is 2.23 Å. The Cd(1)-O(4) bond length is 2.27 Å. The Cd(1)-O(7) bond length is 2.24 Å. In the second Cd site, Cd(2) is bonded to two equivalent O(23), two equivalent O(24), and two equivalent O(25) atoms to form CdO6 octahedra that share corners with two equivalent Mo(1)ClO5 octahedra, corners with two equivalent Mo(2)O5 square pyramids, corners with two equivalent Mo(3)O5 square pyramids, corners with two equivalent Mo(4)O5 square pyramids, and corners with two equivalent Mo(5)O5 square pyramids. The corner-sharing octahedral tilt angles are 50°. Both Cd(2)-O(23) bond lengths are 2.28 Å. Both Cd(2)-O(24) bond lengths are 2.26 Å. Both Cd(2)-O(25) bond lengths are 2.23 Å. In the third Cd site, Cd(3) is bonded to two equivalent O(42), two equivalent O(43), and two equivalent O(50) atoms to form CdO6 octahedra that share corners with two equivalent Mo(10)O5 square pyramids, corners with two equivalent Mo(11)O5 square pyramids, corners with two equivalent Mo(7)O5 square pyramids, corners with two equivalent Mo(8)O5 square pyramids, and corners with two equivalent Mo(9)O5 square pyramids. Both Cd(3)-O(42) bond lengths are 2.26 Å. Both Cd(3)-O(43) bond lengths are 2.28 Å. Both Cd(3)-O(50) bond lengths are 2.23 Å. C(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(16,17) atoms. The C(1)-N(1) bond length is 1.45 Å. Both C(1)-H(16,17) bond lengths are 0.97 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)ClO5 octahedra, a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Cd(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 54°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)ClO5 octahedra, a cornercorner with one Mo(2)O5 square pyramid, and a cornercorner with one Cd(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one Mo(5)O5 square pyramid. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(14) bond length is 1.54 Å. The P(3)-O(15) bond length is 1.52 Å. The P(3)-O(16) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, and a cornercorner with one Cd(1)O5 square pyramid. The P(4)-O(10) bond length is 1.56 Å. The P(4)-O(11) bond length is 1.52 Å. The P(4)-O(12) bond length is 1.52 Å. The P(4)-O(9) bond length is 1.57 Å. In the fifth P site, P(5) is bonded to one O(26), one O(27), one O(28), and one O(29) atom to form PO4 tetrahedra that share a cornercorner with one Mo(10)O5 square pyramid, a cornercorner with one Mo(11)O5 square pyramid, a cornercorner with one Mo(7)O5 square pyramid, a cornercorner with one Mo(8)O5 square pyramid, and a cornercorner with one Mo(9)O5 square pyramid. The P(5)-O(26) bond length is 1.56 Å. The P(5)-O(27) bond length is 1.55 Å. The P(5)-O(28) bond length is 1.55 Å. The P(5)-O(29) bond length is 1.50 Å. In the sixth P site, P(6) is bonded to one O(30), one O(31), one O(32), and one O(33) atom to form PO4 tetrahedra that share a cornercorner with one Mo(7)O5 square pyramid, a cornercorner with one Mo(8)O5 square pyramid, and a cornercorner with one Cd(1)O5 square pyramid. The P(6)-O(30) bond length is 1.54 Å. The P(6)-O(31) bond length is 1.53 Å. The P(6)-O(32) bond length is 1.49 Å. The P(6)-O(33) bond length is 1.56 Å. In the seventh P site, P(7) is bonded to one O(34), one O(35), one O(36), and one O(37) atom to form PO4 tetrahedra that share a cornercorner with one Mo(10)O5 square pyramid and a cornercorner with one Mo(9)O5 square pyramid. The P(7)-O(34) bond length is 1.54 Å. The P(7)-O(35) bond length is 1.55 Å. The P(7)-O(36) bond length is 1.57 Å. The P(7)-O(37) bond length is 1.49 Å. In the eighth P site, P(8) is bonded to one O(38), one O(39), one O(40), and one O(41) atom to form PO4 tetrahedra that share a cornercorner with one Mo(11)O5 square pyramid. The P(8)-O(38) bond length is 1.56 Å. The P(8)-O(39) bond length is 1.55 Å. The P(8)-O(40) bond length is 1.52 Å. The P(8)-O(41) bond length is 1.52 Å. N(1) is bonded in a distorted water-like geometry to one Mg(1), one C(1), one H(1), and one H(2) atom. The N(1)-H(1) bond length is 0.90 Å. The N(1)-H(2) bond length is 0.90 Å. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(6) is bonded in a distorted single-bond geometry to one O(16) and one O(8) atom. The H(6)-O(16) bond length is 0.85 Å. The H(6)-O(8) bond length is 1.63 Å. In the fourth H site, H(7) is bonded in a single-bond geometry to one O(17) atom. The H(7)-O(17) bond length is 0.85 Å. In the fifth H site, H(8) is bonded in a single-bond geometry to one O(19) atom. The H(8)-O(19) bond length is 0.85 Å. In the sixth H site, H(9) is bonded in a single-bond geometry to one O(21) atom. The H(9)-O(21) bond length is 0.85 Å. In the seventh H site, H(10) is bonded in a single-bond geometry to one O(33) atom. The H(10)-O(33) bond length is 0.85 Å. In the eighth H site, H(11) is bonded in a single-bond geometry to one O(37) atom. The H(11)-O(37) bond length is 0.85 Å. In the ninth H site, H(12) is bonded in a single-bond geometry to one O(44) atom. The H(12)-O(44) bond length is 0.85 Å. In the tenth H site, H(13) is bonded in a single-bond geometry to one O(46) atom. The H(13)-O(46) bond length is 0.85 Å. In the eleventh H site, H(14) is bonded in a single-bond geometry to one O(48) atom. The H(14)-O(48) bond length is 0.85 Å. In the twelfth H site, H(15) is bonded in a single-bond geometry to one O(49) atom. The H(15)-O(49) bond length is 0.85 Å. In the thirteenth H site, H(16,17) is bonded in a single-bond geometry to one C(1) atom. There are fifty inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(4), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mo(5), one Mo(6), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mo(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one P(2), and one H(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mo(4) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cd(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(5) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Mo(6) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one P(3) atom. In the sixteenth O site, O(16) is bonded in a water-like geometry to one P(3) and one H(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one H(7) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Cd(1) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(4), and one H(8) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to one Mo(4) and one Mo(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal non-coplanar geometry to one Mo(5), one Mo(6), and one H(9) atom. In the twenty-second O site, O(22) is bonded in an L-shaped geometry to one Mo(1) and one Mo(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Cd(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(5), and one Cd(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(6), and one Cd(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one Mo(7), one Mo(8), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a distorted single-bond geometry to one Mo(10), one Mo(9), and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to one Mo(11), one Mo(12), and one P(5) atom. In the twenty-ninth O site, O(29) is bonded in a single-bond geometry to one P(5) atom. In the thirtieth O site, O(30) is bonded in a distorted single-bond geometry to one Mo(7) and one P(6) atom. In the thirty-first O site, O(31) is bonded in a distorted single-bond geometry to one Mo(8) and one P(6) atom. In the thirty-second O site, O(32) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one P(6) atom. In the thirty-third O site, O(33) is bonded in a water-like geometry to one P(6) and one H(10) atom. In the thirty-fourth O site, O(34) is bonded in a distorted single-bond geometry to one Mo(9) and one P(7) atom. In the thirty-fifth O site, O(35) is bonded in a distorted bent 120 degrees geometry to one Mo(10) and one P(7) atom. In the thirty-sixth O site, O(36) is bonded in a bent 120 degrees geometry to one Mg(1) and one P(7) atom. In the thirty-seventh O site, O(37) is bonded in a water-like geometry to one P(7) and one H(11) atom. In the thirty-eighth O site, O(38) is bonded in a distorted bent 150 degrees geometry to one Mo(11) and one P(8) atom. In the thirty-ninth O site, O(39) is bonded in a distorted bent 150 degrees geometry to one Mo(12) and one P(8) atom. In the fortieth O site, O(40) is bonded in a single-bond geometry to one P(8) atom. In the forty-first O site, O(41) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one P(8) atom. In the forty-second O site, O(42) is bonded in a 3-coordinate geometry to one Mo(8), one Mo(9), and one Cd(3) atom. In the forty-third O site, O(43) is bonded in a 3-coordinate geometry to one Mo(10), one Mo(11), and one Cd(3) atom. In the forty-fourth O site, O(44) is bonded in a distorted trigonal non-coplanar geometry to one Mo(7), one Mo(8), and one H(12) atom. In the forty-fifth O site, O(45) is bonded in an L-shaped geometry to one Mo(8) and one Mo(9) atom. In the forty-sixth O site, O(46) is bonded in a distorted trigonal non-coplanar geometry to one Mo(10), one Mo(9), and one H(13) atom. In the forty-seventh O site, O(47) is bonded in an L-shaped geometry to one Mo(10) and one Mo(11) atom. In the forty-eighth O site, O(48) is bonded in a distorted trigonal non-coplanar geometry to one Mo(11), one Mo(12), and one H(14) atom. In the forty-ninth O site, O(49) is bonded in a distorted trigonal non-coplanar geometry to one Mo(12), one Mo(7), and one H(15) atom. In the fiftieth O site, O(50) is bonded in a 3-coordinate geometry to one Mo(12), one Mo(7), and one Cd(3) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Mo(6) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Mo(1) atom. Linkers: 10 [O]P([O])([O])=O ,14 [OH] ,6 [O]P([O])(=O)O. Metal clusters: 2 [Mg] ,4 [Cd] ,24 [Mo]. The MOF has largest included sphere 5.40 A, density 2.41 g/cm3, surface area 1933.75 m2/g, accessible volume 0.16 cm3/g

IWOKUC_clean

FeC64H66S6(N3O2)2(CH)2 crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a FeC64H66S6(N3O2)2 framework. In the FeC64H66S6(N3O2)2 framework, Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Both Fe(1)-N(1) bond lengths are 2.23 Å. Both Fe(1)-N(2) bond lengths are 2.23 Å. Both Fe(1)-N(3) bond lengths are 2.12 Å. There are thirty-two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one S(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-S(1) bond length is 1.78 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one O(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-O(1) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-S(2) bond length is 1.80 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(1) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(6) atom. The C(5)-C(13) bond length is 1.53 Å. The C(5)-C(6) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one C(8); two equivalent H(3,4); and one O(1) atom. The C(7)-C(8) bond length is 1.50 Å. Both C(7)-H(3,4) bond lengths are 0.99 Å. The C(7)-O(1) bond length is 1.46 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one H(5) atom. The C(9)-N(1) bond length is 1.36 Å. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(1), and one H(6) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-N(1) bond length is 1.32 Å. The C(10)-H(6) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(11)-H(7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a tetrahedral geometry to one C(14), one C(15), one C(16), and one C(5) atom. The C(13)-C(14) bond length is 1.53 Å. The C(13)-C(15) bond length is 1.55 Å. The C(13)-C(16) bond length is 1.53 Å. In the fourteenth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(13); one H(10,17); and two equivalent H(9,11,14) atoms. The C(14)-H(10,17) bond length is 0.98 Å. Both C(14)-H(9,11,14) bond lengths are 0.98 Å. In the fifteenth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(13); one H(9,11,14); and two equivalent H(12,13) atoms. The C(15)-H(9,11,14) bond length is 0.98 Å. Both C(15)-H(12,13) bond lengths are 0.98 Å. In the sixteenth C site, C(16) is bonded in a trigonal non-coplanar geometry to one C(13); one H(10,17); and two equivalent H(15,16) atoms. The C(16)-H(10,17) bond length is 0.98 Å. Both C(16)-H(15,16) bond lengths are 0.98 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(18), one C(22), and one S(2) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-C(22) bond length is 1.40 Å. The C(17)-S(2) bond length is 1.78 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one O(2) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-O(2) bond length is 1.40 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one S(1) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-S(1) bond length is 1.78 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(18) atom. The C(20)-C(21) bond length is 1.36 Å. The C(20)-H(18) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(29) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-C(29) bond length is 1.53 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(17), one C(21), and one H(19) atom. The C(22)-H(19) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal non-coplanar geometry to one C(24), one H(20), one H(21), and one O(2) atom. The C(23)-C(24) bond length is 1.50 Å. The C(23)-H(20) bond length is 0.99 Å. The C(23)-H(21) bond length is 0.99 Å. The C(23)-O(2) bond length is 1.47 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(28) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(28) bond length is 1.40 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(24), one N(2), and one H(22) atom. The C(25)-N(2) bond length is 1.35 Å. The C(25)-H(22) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(23) atom. The C(26)-N(2) bond length is 1.36 Å. The C(26)-H(23) bond length is 0.95 Å. In the twenty-seventh C site, C(28) is bonded in a distorted single-bond geometry to one C(24) and one H(25) atom. The C(28)-H(25) bond length is 0.95 Å. In the twenty-eighth C site, C(29) is bonded in a tetrahedral geometry to one C(21), one C(30), one C(31), and one C(32) atom. The C(29)-C(30) bond length is 1.52 Å. The C(29)-C(31) bond length is 1.50 Å. The C(29)-C(32) bond length is 1.55 Å. In the twenty-ninth C site, C(30) is bonded in a trigonal non-coplanar geometry to one C(29) and three equivalent H(26,27,28,29,34) atoms. All C(30)-H(26,27,28,29,34) bond lengths are 0.98 Å. In the thirtieth C site, C(31) is bonded in a trigonal non-coplanar geometry to one C(29); one H(26,27,28,29,34); and two equivalent H(30,31,32,33) atoms. The C(31)-H(26,27,28,29,34) bond length is 0.98 Å. Both C(31)-H(30,31,32,33) bond lengths are 0.98 Å. In the thirty-first C site, C(32) is bonded in a trigonal non-coplanar geometry to one C(29); one H(26,27,28,29,34); and two equivalent H(30,31,32,33) atoms. The C(32)-H(26,27,28,29,34) bond length is 0.98 Å. Both C(32)-H(30,31,32,33) bond lengths are 0.98 Å. In the thirty-second C site, C(33) is bonded in a single-bond geometry to one N(3) and one S(3) atom. The C(33)-N(3) bond length is 1.18 Å. The C(33)-S(3) bond length is 1.60 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1), one C(25), and one C(26) atom. In the third N site, N(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one C(33) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(9,11,14) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(10,17) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(12,13) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(15,16) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(25) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(26) atom. In the eighteenth H site, H(25) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(26,27,28,29,34) is bonded in a single-bond geometry to one C(30) atom. In the twentieth H site, H(30,31,32,33) is bonded in a single-bond geometry to one C(31) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(1) and one C(19) atom. In the second S site, S(3) is bonded in a single-bond geometry to one C(33) atom. In the third S site, S(2) is bonded in a water-like geometry to one C(17) and one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one C(2) and one C(7) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(18) and one C(23) atom. Linkers: 4 CC(C)(C)c1cc2c(OCc3cccnc3)c(c1)Sc1cc(C(C)(C)C)cc(c1OCc1cccnc1)Sc1cc(C(C)(C)C)cc(c1OCc1cccnc1)Sc1cc(C(C)(C)C)cc(c1OCc1cccnc1)S2. Metal clusters: 4 [Fe]. The MOF has largest included sphere 6.56 A, density 0.96 g/cm3, surface area 5447.82 m2/g, accessible volume 0.51 cm3/g

PODKUQ_clean

CuC18N3H9O4 is Copper structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two CuC18N3H9O4 clusters. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(6), and one O(8) atom. The Cu(1)-O(2) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.94 Å. The Cu(1)-O(6) bond length is 1.95 Å. The Cu(1)-O(8) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(4), one O(5), and one O(9) atom. The Cu(2)-O(12) bond length is 1.96 Å. The Cu(2)-O(4) bond length is 1.94 Å. The Cu(2)-O(5) bond length is 1.96 Å. The Cu(2)-O(9) bond length is 1.94 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(10) atoms. Both Cu(3)-O(1) bond lengths are 1.94 Å. Both Cu(3)-O(10) bond lengths are 1.94 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to two equivalent O(11) and two equivalent O(7) atoms. Both Cu(4)-O(11) bond lengths are 1.95 Å. Both Cu(4)-O(7) bond lengths are 1.96 Å. There are fifty-four inequivalent C sites. In the first C site, C(28) is bonded in a distorted trigonal planar geometry to one C(13), one C(23), and one H(16) atom. The C(28)-C(13) bond length is 1.39 Å. The C(28)-C(23) bond length is 1.34 Å. The C(28)-H(16) bond length is 0.95 Å. In the second C site, C(30) is bonded in a distorted trigonal planar geometry to one C(16), one C(35), and one H(13) atom. The C(30)-C(16) bond length is 1.39 Å. The C(30)-C(35) bond length is 1.33 Å. The C(30)-H(13) bond length is 0.95 Å. In the third C site, C(29) is bonded in a trigonal planar geometry to one C(14), one C(49), and one C(9) atom. The C(29)-C(14) bond length is 1.51 Å. The C(29)-C(49) bond length is 1.35 Å. The C(29)-C(9) bond length is 1.40 Å. In the fourth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(35), one C(39), and one H(24) atom. The C(27)-C(35) bond length is 1.45 Å. The C(27)-C(39) bond length is 1.42 Å. The C(27)-H(24) bond length is 0.95 Å. In the fifth C site, C(31) is bonded in a distorted trigonal planar geometry to one C(45), one C(54), and one H(11) atom. The C(31)-C(45) bond length is 1.30 Å. The C(31)-C(54) bond length is 1.43 Å. The C(31)-H(11) bond length is 0.95 Å. In the sixth C site, C(32) is bonded in a distorted single-bond geometry to one C(43) and one H(15) atom. The C(32)-C(43) bond length is 1.36 Å. The C(32)-H(15) bond length is 0.95 Å. In the seventh C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(53), one N(6), and one H(10) atom. The C(33)-C(53) bond length is 1.33 Å. The C(33)-N(6) bond length is 1.31 Å. The C(33)-H(10) bond length is 0.95 Å. In the eighth C site, C(34) is bonded in a trigonal planar geometry to one C(16), one C(39), and one C(7) atom. The C(34)-C(16) bond length is 1.35 Å. The C(34)-C(39) bond length is 1.40 Å. The C(34)-C(7) bond length is 1.52 Å. In the ninth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(27), one C(30), and one C(53) atom. The C(35)-C(53) bond length is 1.48 Å. In the tenth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(6), and one O(9) atom. The C(36)-C(51) bond length is 1.54 Å. The C(36)-O(6) bond length is 1.27 Å. The C(36)-O(9) bond length is 1.24 Å. In the eleventh C site, C(37) is bonded in a trigonal planar geometry to one C(45), one C(48), and one C(9) atom. The C(37)-C(45) bond length is 1.43 Å. The C(37)-C(48) bond length is 1.41 Å. The C(37)-C(9) bond length is 1.35 Å. In the twelfth C site, C(38) is bonded in a distorted single-bond geometry to one N(3) atom. The C(38)-N(3) bond length is 1.43 Å. In the thirteenth C site, C(39) is bonded in a distorted single-bond geometry to one C(27), one C(34), and one H(20) atom. The C(39)-H(20) bond length is 0.95 Å. In the fourteenth C site, C(40) is bonded in a bent 120 degrees geometry to one C(24), one O(10), and one O(11) atom. The C(40)-C(24) bond length is 1.49 Å. The C(40)-O(10) bond length is 1.25 Å. The C(40)-O(11) bond length is 1.29 Å. In the fifteenth C site, C(41) is bonded in a bent 120 degrees geometry to one C(2), one O(12), and one O(3) atom. The C(41)-C(2) bond length is 1.49 Å. The C(41)-O(12) bond length is 1.27 Å. The C(41)-O(3) bond length is 1.27 Å. In the sixteenth C site, C(42) is bonded in a distorted single-bond geometry to one C(10), one C(24), and one H(6) atom. The C(42)-C(10) bond length is 1.42 Å. The C(42)-C(24) bond length is 1.37 Å. The C(42)-H(6) bond length is 0.95 Å. In the seventeenth C site, C(43) is bonded in a trigonal planar geometry to one C(15), one C(32), and one C(50) atom. The C(43)-C(15) bond length is 1.38 Å. The C(43)-C(50) bond length is 1.51 Å. In the eighteenth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(23), one C(6), and one N(4) atom. The C(44)-C(23) bond length is 1.52 Å. The C(44)-C(6) bond length is 1.34 Å. The C(44)-N(4) bond length is 1.31 Å. In the nineteenth C site, C(45) is bonded in a trigonal planar geometry to one C(18), one C(31), and one C(37) atom. The C(45)-C(18) bond length is 1.37 Å. In the twentieth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(11), one C(23), and one H(17) atom. The C(46)-C(11) bond length is 1.38 Å. The C(46)-C(23) bond length is 1.27 Å. The C(46)-H(17) bond length is 0.95 Å. In the twenty-first C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(27) atom. The C(47)-C(8) bond length is 1.29 Å. The C(47)-N(2) bond length is 1.34 Å. The C(47)-H(27) bond length is 0.95 Å. In the twenty-second C site, C(48) is bonded in a single-bond geometry to one C(37), one C(7), and one H(18) atom. The C(48)-C(7) bond length is 1.34 Å. The C(48)-H(18) bond length is 0.95 Å. In the twenty-third C site, C(49) is bonded in a distorted single-bond geometry to one C(29), one C(7), and one H(26) atom. The C(49)-C(7) bond length is 1.45 Å. The C(49)-H(26) bond length is 0.95 Å. In the twenty-fourth C site, C(50) is bonded in a bent 120 degrees geometry to one C(43), one O(1), and one O(7) atom. The C(50)-O(1) bond length is 1.23 Å. The C(50)-O(7) bond length is 1.27 Å. In the twenty-fifth C site, C(51) is bonded in a trigonal planar geometry to one C(3), one C(36), and one C(5) atom. The C(51)-C(3) bond length is 1.38 Å. The C(51)-C(5) bond length is 1.41 Å. In the twenty-sixth C site, C(52) is bonded in a bent 120 degrees geometry to one C(10), one O(2), and one O(4) atom. The C(52)-C(10) bond length is 1.50 Å. The C(52)-O(2) bond length is 1.27 Å. The C(52)-O(4) bond length is 1.27 Å. In the twenty-seventh C site, C(54) is bonded in a distorted trigonal planar geometry to one C(1), one C(31), and one H(14) atom. The C(54)-C(1) bond length is 1.27 Å. The C(54)-H(14) bond length is 0.95 Å. In the twenty-eighth C site, C(53) is bonded in a distorted trigonal planar geometry to one C(33), one C(35), and one N(9) atom. The C(53)-N(9) bond length is 1.31 Å. In the twenty-ninth C site, C(1) is bonded in a trigonal planar geometry to one C(22), one C(54), and one C(8) atom. The C(1)-C(22) bond length is 1.34 Å. The C(1)-C(8) bond length is 1.47 Å. In the thirtieth C site, C(2) is bonded in a trigonal planar geometry to one C(12), one C(15), and one C(41) atom. The C(2)-C(12) bond length is 1.37 Å. The C(2)-C(15) bond length is 1.41 Å. In the thirty-first C site, C(3) is bonded in a distorted single-bond geometry to one C(17), one C(51), and one H(7) atom. The C(3)-C(17) bond length is 1.40 Å. The C(3)-H(7) bond length is 0.95 Å. In the thirty-second C site, C(4) is bonded in a distorted single-bond geometry to one C(24) and one H(4) atom. The C(4)-C(24) bond length is 1.36 Å. The C(4)-H(4) bond length is 0.95 Å. In the thirty-third C site, C(5) is bonded in a distorted single-bond geometry to one C(19), one C(51), and one H(5) atom. The C(5)-C(19) bond length is 1.40 Å. The C(5)-H(5) bond length is 0.95 Å. In the thirty-fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(44), one N(3), and one H(12) atom. The C(6)-N(3) bond length is 1.24 Å. The C(6)-H(12) bond length is 0.95 Å. In the thirty-fifth C site, C(7) is bonded in a trigonal planar geometry to one C(34), one C(48), and one C(49) atom. In the thirty-sixth C site, C(8) is bonded in a 3-coordinate geometry to one C(1), one C(47), and one N(5) atom. The C(8)-N(5) bond length is 1.32 Å. In the thirty-seventh C site, C(9) is bonded in a distorted trigonal planar geometry to one C(29), one C(37), and one H(9) atom. The C(9)-H(9) bond length is 0.95 Å. In the thirty-eighth C site, C(10) is bonded in a trigonal planar geometry to one C(25), one C(42), and one C(52) atom. The C(10)-C(25) bond length is 1.37 Å. In the thirty-ninth C site, C(11) is bonded in a 3-coordinate geometry to one C(14), one C(46), and one H(2) atom. The C(11)-C(14) bond length is 1.34 Å. The C(11)-H(2) bond length is 0.95 Å. In the fortieth C site, C(12) is bonded in a distorted single-bond geometry to one C(2) and one H(23) atom. The C(12)-H(23) bond length is 0.95 Å. In the forty-first C site, C(13) is bonded in a 1-coordinate geometry to one C(14), one C(28), and one H(3) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-H(3) bond length is 0.95 Å. In the forty-second C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(29) atom. In the forty-third C site, C(15) is bonded in a distorted single-bond geometry to one C(2), one C(43), and one H(22) atom. The C(15)-H(22) bond length is 0.95 Å. In the forty-fourth C site, C(16) is bonded in a distorted single-bond geometry to one C(30), one C(34), and one H(21) atom. The C(16)-H(21) bond length is 0.95 Å. In the forty-fifth C site, C(17) is bonded in a trigonal planar geometry to one C(21), one C(26), and one C(3) atom. The C(17)-C(21) bond length is 1.39 Å. The C(17)-C(26) bond length is 1.46 Å. In the forty-sixth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(22), one C(45), and one H(8) atom. The C(18)-C(22) bond length is 1.33 Å. The C(18)-H(8) bond length is 0.95 Å. In the forty-seventh C site, C(19) is bonded in a distorted trigonal planar geometry to one C(21), one C(5), and one N(6) atom. The C(19)-C(21) bond length is 1.37 Å. The C(19)-N(6) bond length is 1.42 Å. In the forty-eighth C site, C(20) is bonded in a single-bond geometry to one N(2) atom. The C(20)-N(2) bond length is 1.46 Å. In the forty-ninth C site, C(21) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(19) atom. The C(21)-H(19) bond length is 0.95 Å. In the fiftieth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(1), one C(18), and one H(1) atom. The C(22)-H(1) bond length is 0.95 Å. In the fifty-first C site, C(23) is bonded in a trigonal planar geometry to one C(28), one C(44), and one C(46) atom. In the fifty-second C site, C(24) is bonded in a trigonal planar geometry to one C(4), one C(40), and one C(42) atom. In the fifty-third C site, C(25) is bonded in a distorted single-bond geometry to one C(10) and one H(25) atom. The C(25)-H(25) bond length is 0.95 Å. In the fifty-fourth C site, C(26) is bonded in a bent 120 degrees geometry to one C(17), one O(5), and one O(8) atom. The C(26)-O(5) bond length is 1.27 Å. The C(26)-O(8) bond length is 1.26 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one N(6) atom. The N(1)-N(6) bond length is 1.33 Å. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(20), one C(47), and one N(7) atom. The N(2)-N(7) bond length is 1.31 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(38), one C(6), and one N(8) atom. The N(3)-N(8) bond length is 1.29 Å. In the fourth N site, N(4) is bonded in a single-bond geometry to one C(44) and one N(8) atom. The N(4)-N(8) bond length is 1.27 Å. In the fifth N site, N(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one C(19), one C(33), and one N(1) atom. In the seventh N site, N(7) is bonded in a distorted single-bond geometry to one N(2) atom. In the eighth N site, N(8) is bonded in a water-like geometry to one N(3) and one N(4) atom. In the ninth N site, N(9) is bonded in a single-bond geometry to one C(53) atom. There are twenty-seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(22) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(42) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(33) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(31) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(6) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(54) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(46) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(48) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(21) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(39) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(16) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(15) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(12) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(27) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(25) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(49) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(47) atom. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(36) atom. In the second O site, O(10) is bonded in a distorted single-bond geometry to one Cu(3) and one C(40) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Cu(3) and one C(50) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(52) atom. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(41) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(52) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(26) atom. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(36) atom. In the ninth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(50) atom. In the tenth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(26) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cu(4) and one C(40) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Cu(2) and one C(41) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-n2cc(-c3ccc(-c4cc(-c5ccc(-c6cn(-c7cc(C([O])=O)cc(C([O])=O)c7)nn6)cc5)cc(-c5ccc(-c6cn(-c7cc(C([O])=O)cc(C([O])=O)c7)nn6)cc5)c4)cc3)nn2)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 22.32 A, density 0.43 g/cm3, surface area 4215.00 m2/g, accessible volume 1.93 cm3/g

WECSAZ01_clean

EuH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one EuH6(C2O)6 cluster. Eu(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Eu(1)-O(2) bond length is 2.42 Å. The Eu(1)-O(3) bond length is 2.47 Å. The Eu(1)-O(4) bond length is 2.44 Å. The Eu(1)-O(5) bond length is 2.52 Å. The Eu(1)-O(6) bond length is 2.41 Å. There is one shorter (2.42 Å) and one longer (2.72 Å) Eu(1)-O(1) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(6) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.52 Å. The C(9)-O(5) bond length is 1.24 Å. The C(9)-O(6) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(12) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Eu(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Eu(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(9) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Eu]23(O1)(O[C]O2)O[C]O[Eu]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 4.80 A, density 1.59 g/cm3, surface area 3322.80 m2/g, accessible volume 0.25 cm3/g

ZICCIZ_clean

Co3Cd16C156H60(NO4)12 crystallizes in the cubic Pm-3m space group. Co(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Co(1)-N(1) bond lengths are 2.09 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted single-bond geometry to one Cd(2) atom. The Cd(1)-Cd(2) bond length is 1.13 Å. In the second Cd site, Cd(2) is bonded in a distorted tetrahedral geometry to one Cd(1) and three equivalent O(1) atoms. All Cd(2)-O(1) bond lengths are 2.18 Å. There are eight inequivalent C sites. In the first C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(4)-C(5) bond length is 1.49 Å. Both C(4)-C(2) bond lengths are 1.39 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(7) atoms. Both C(5)-C(7) bond lengths are 1.38 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(6)-C(8) bond length is 1.44 Å. The C(6)-O(1) bond length is 1.22 Å. The C(6)-O(2) bond length is 1.20 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(3) bond length is 0.95 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(7) atom. The C(8)-C(3) bond length is 1.37 Å. In the sixth C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-H(1) bond length is 0.95 Å. In the seventh C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one N(1) atom. The C(2)-N(1) bond length is 1.37 Å. In the eighth C site, C(3) is bonded in a trigonal planar geometry to two equivalent C(8) and one H(2) atom. The C(3)-H(2) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent C(2) atoms. There are three inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one C(6) atom. In the second O site, O(1) is bonded in a water-like geometry to one Cd(2) and one C(6) atom. Linkers: 3 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Co@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2cc(cc(c2)C(=O)[O])C(=O)[O])cc1)c1cc(cc(c1)C(=O)[O])C(=O)[O])c1cc(cc(c1)C(=O)[O])C(=O)[O])C(=O)[O]. Metal clusters: 8 [C]1O[Cd]23O[C]O[Cd]2(O1)O[C]O3. RCSR code: the. The MOF has largest included sphere 17.08 A, density 0.73 g/cm3, surface area 2998.47 m2/g, accessible volume 1.06 cm3/g

BAXFIR02_clean

FeH12(CN2)12 crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(7), and two equivalent N(9) atoms. Both Fe(1)-N(1) bond lengths are 2.06 Å. Both Fe(1)-N(7) bond lengths are 2.06 Å. Both Fe(1)-N(9) bond lengths are 2.07 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(1)-N(1) bond length is 1.25 Å. The C(1)-N(3) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.26 Å. The C(2)-N(3) bond length is 1.34 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(6), one N(7), and one H(3) atom. The C(3)-N(6) bond length is 1.33 Å. The C(3)-N(7) bond length is 1.27 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(6), one N(8), and one H(4) atom. The C(4)-N(6) bond length is 1.33 Å. The C(4)-N(8) bond length is 1.27 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(11), one N(9), and one H(5) atom. The C(5)-N(11) bond length is 1.33 Å. The C(5)-N(9) bond length is 1.29 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(6) atom. The C(6)-N(10) bond length is 1.27 Å. The C(6)-N(11) bond length is 1.36 Å. The C(6)-H(6) bond length is 0.93 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(1), one C(2), and one N(4) atom. The N(3)-N(4) bond length is 1.39 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(3) and one N(5) atom. The N(4)-N(5) bond length is 1.22 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(4) and one N(6) atom. The N(5)-N(6) bond length is 1.36 Å. In the sixth N site, N(6) is bonded in a distorted water-like geometry to one C(3), one C(4), and one N(5) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Fe(1), one C(3), and one N(8) atom. The N(7)-N(8) bond length is 1.37 Å. In the eighth N site, N(8) is bonded in a distorted water-like geometry to one C(4) and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(5), and one N(10) atom. The N(9)-N(10) bond length is 1.40 Å. In the tenth N site, N(10) is bonded in a distorted water-like geometry to one C(6) and one N(9) atom. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one C(5), one C(6), and one N(12) atom. The N(11)-N(12) bond length is 1.36 Å. In the twelfth N site, N(12) is bonded in a water-like geometry to one N(11) and one N(12) atom. The N(12)-N(12) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. Linkers: 5 c1nncn1[N][N]n1cnnc1. Metal clusters: 2 [Fe]. The MOF has largest included sphere 4.03 A, density 1.32 g/cm3, surface area 4029.21 m2/g, accessible volume 0.38 cm3/g

EKIGOW_clean

MnC12H10(N4O)2 crystallizes in the tetragonal I4_1/a space group. Mn(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms. Both Mn(1)-N(1) bond lengths are 2.28 Å. Both Mn(1)-N(2) bond lengths are 2.25 Å. Both Mn(1)-O(1) bond lengths are 2.20 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-N(2) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. The C(2)-N(2) bond length is 1.36 Å. The C(2)-N(3) bond length is 1.32 Å. The C(2)-N(4) bond length is 1.36 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.52 Å. The C(3)-N(3) bond length is 1.35 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(4) and one O(1) atom. The C(5)-N(4) bond length is 1.39 Å. The C(5)-O(1) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(3); one H(5); and two equivalent H(3,4) atoms. The C(6)-H(5) bond length is 0.96 Å. Both C(6)-H(3,4) bond lengths are 0.96 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Mn(1), one C(1), and one C(2) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the third N site, N(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one N(1) atom. The N(4)-N(1) bond length is 1.38 Å. In the fourth N site, N(1) is bonded in a 3-coordinate geometry to one Mn(1), one C(1), and one N(4) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(5) atom. Linkers: 12 CC1=Nc2ncnn2C(=O)[CH]1 ,2 Cc1cc(=O)n2c(n1)[N]C=N2 ,1 Cc1cc(=O)n2c(n1)N=C[N]2 ,1 CC1=NC2=[N]=C[N]N2C(=O)[CH]1. Metal clusters: 8 [Mn]. The MOF has largest included sphere 4.32 A, density 1.42 g/cm3, surface area 4239.87 m2/g, accessible volume 0.25 cm3/g

YIKJOT_clean

AgH4(C2N3)2 crystallizes in the cubic Fd-3c space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal pyramidal geometry to one N(2), one N(4), one N(7), and one N(8) atom. The Ag(1)-N(2) bond length is 2.43 Å. The Ag(1)-N(4) bond length is 2.27 Å. The Ag(1)-N(7) bond length is 2.29 Å. The Ag(1)-N(8) bond length is 2.36 Å. In the second Ag site, Ag(2) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(6) atom. The Ag(2)-N(1) bond length is 2.26 Å. The Ag(2)-N(3) bond length is 2.36 Å. The Ag(2)-N(5) bond length is 2.35 Å. The Ag(2)-N(6) bond length is 2.25 Å. There are eight inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one N(3), one N(9), and one H(2) atom. The C(2)-N(3) bond length is 1.32 Å. The C(2)-N(9) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one N(11), one N(2), and one H(3) atom. The C(3)-N(11) bond length is 1.33 Å. The C(3)-N(2) bond length is 1.29 Å. The C(3)-H(3) bond length is 0.95 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one N(1), one N(11), and one H(4) atom. The C(4)-N(1) bond length is 1.28 Å. The C(4)-N(11) bond length is 1.35 Å. The C(4)-H(4) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one N(10), one N(5), and one H(5) atom. The C(5)-N(10) bond length is 1.34 Å. The C(5)-N(5) bond length is 1.29 Å. The C(5)-H(5) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one N(10), one N(6), and one H(6) atom. The C(6)-N(10) bond length is 1.32 Å. The C(6)-N(6) bond length is 1.30 Å. The C(6)-H(6) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one N(12), one N(8), and one H(7) atom. The C(7)-N(12) bond length is 1.32 Å. The C(7)-N(8) bond length is 1.32 Å. The C(7)-H(7) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one N(12), one N(7), and one H(8) atom. The C(8)-N(12) bond length is 1.37 Å. The C(8)-N(7) bond length is 1.30 Å. The C(8)-H(8) bond length is 0.95 Å. In the eighth C site, C(1) is bonded in a trigonal planar geometry to one N(4), one N(9), and one H(1) atom. The C(1)-N(4) bond length is 1.28 Å. The C(1)-N(9) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. There are twelve inequivalent N sites. In the first N site, N(5) is bonded in a 3-coordinate geometry to one Ag(2), one C(5), and one N(6) atom. The N(5)-N(6) bond length is 1.39 Å. In the second N site, N(7) is bonded in a 3-coordinate geometry to one Ag(1), one C(8), and one N(8) atom. The N(7)-N(8) bond length is 1.39 Å. In the third N site, N(8) is bonded in a 3-coordinate geometry to one Ag(1), one C(7), and one N(7) atom. In the fourth N site, N(12) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one N(11) atom. The N(12)-N(11) bond length is 1.38 Å. In the fifth N site, N(9) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one N(10) atom. The N(9)-N(10) bond length is 1.37 Å. In the sixth N site, N(10) is bonded in a distorted trigonal planar geometry to one C(5), one C(6), and one N(9) atom. In the seventh N site, N(11) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one N(12) atom. In the eighth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(6), and one N(5) atom. In the ninth N site, N(1) is bonded in a 3-coordinate geometry to one Ag(2), one C(4), and one N(2) atom. The N(1)-N(2) bond length is 1.39 Å. In the tenth N site, N(2) is bonded in a 3-coordinate geometry to one Ag(1), one C(3), and one N(1) atom. In the eleventh N site, N(3) is bonded in a 3-coordinate geometry to one Ag(2), one C(2), and one N(4) atom. The N(3)-N(4) bond length is 1.40 Å. In the twelfth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(1), and one N(3) atom. There are eight inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. Linkers: 96 c1nncn1-n1cnnc1. Metal clusters: 96 [Ag]. The MOF has largest included sphere 9.06 A, density 1.25 g/cm3, surface area 3317.43 m2/g, accessible volume 0.48 cm3/g

NAPZOV_clean

CdC9H6O4 crystallizes in the orthorhombic Pna2_1 space group. Cd(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. The Cd(1)-O(1) bond length is 2.24 Å. The Cd(1)-O(2) bond length is 2.25 Å. The Cd(1)-O(4) bond length is 2.30 Å. There is one shorter (2.25 Å) and one longer (2.53 Å) Cd(1)-O(3) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(7) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.47 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.35 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.43 Å. The C(6)-C(9) bond length is 1.53 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(4), one H(4), one H(5), and one H(6) atom. The C(8)-H(4) bond length is 0.96 Å. The C(8)-H(5) bond length is 0.96 Å. The C(8)-H(6) bond length is 0.96 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.29 Å. The C(9)-O(4) bond length is 1.21 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Cd(1) and one C(9) atom. Linkers: 4 Cc1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.16 A, density 1.48 g/cm3, surface area 3397.93 m2/g, accessible volume 0.41 cm3/g

KINRIK_clean

Gd2Cu6C15H27(N2O7)3 crystallizes in the trigonal R-3 space group. The structure consists of a Gd2Cu6C15H27(N2O7)3 framework. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 3-coordinate geometry to one O(13), one O(15), and one O(17) atom. The Gd(1)-O(13) bond length is 2.31 Å. The Gd(1)-O(15) bond length is 2.38 Å. The Gd(1)-O(17) bond length is 2.36 Å. In the second Gd site, Gd(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(19), one O(20), one O(21), one O(3), one O(5), one O(7), and one O(9) atom. The Gd(2)-O(1) bond length is 2.46 Å. The Gd(2)-O(11) bond length is 2.43 Å. The Gd(2)-O(19) bond length is 2.38 Å. The Gd(2)-O(20) bond length is 2.47 Å. The Gd(2)-O(21) bond length is 2.39 Å. The Gd(2)-O(3) bond length is 2.46 Å. The Gd(2)-O(5) bond length is 2.44 Å. The Gd(2)-O(7) bond length is 2.47 Å. The Gd(2)-O(9) bond length is 2.42 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square pyramidal geometry to one N(1), one O(1), one O(14), one O(19), and one O(4) atom. The Cu(1)-N(1) bond length is 2.01 Å. The Cu(1)-O(1) bond length is 1.99 Å. The Cu(1)-O(14) bond length is 1.94 Å. The Cu(1)-O(19) bond length is 1.97 Å. The Cu(1)-O(4) bond length is 2.32 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one N(2), one O(20), one O(3), and one O(6) atom. The Cu(2)-N(2) bond length is 1.95 Å. The Cu(2)-O(20) bond length is 1.95 Å. The Cu(2)-O(3) bond length is 1.99 Å. The Cu(2)-O(6) bond length is 2.29 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one N(3), one O(2), one O(21), and one O(5) atom. The Cu(3)-N(3) bond length is 1.96 Å. The Cu(3)-O(2) bond length is 2.31 Å. The Cu(3)-O(21) bond length is 1.95 Å. The Cu(3)-O(5) bond length is 1.95 Å. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one N(4), one O(12), one O(19), and one O(7) atom. The Cu(4)-N(4) bond length is 1.95 Å. The Cu(4)-O(12) bond length is 2.36 Å. The Cu(4)-O(19) bond length is 1.95 Å. The Cu(4)-O(7) bond length is 1.94 Å. In the fifth Cu site, Cu(5) is bonded in a square pyramidal geometry to one N(5), one O(18), one O(21), one O(8), and one O(9) atom. The Cu(5)-N(5) bond length is 1.89 Å. The Cu(5)-O(18) bond length is 1.96 Å. The Cu(5)-O(21) bond length is 1.97 Å. The Cu(5)-O(8) bond length is 2.30 Å. The Cu(5)-O(9) bond length is 2.01 Å. In the sixth Cu site, Cu(6) is bonded in a square pyramidal geometry to one N(6), one O(10), one O(11), one O(16), and one O(20) atom. The Cu(6)-N(6) bond length is 2.01 Å. The Cu(6)-O(10) bond length is 2.30 Å. The Cu(6)-O(11) bond length is 2.00 Å. The Cu(6)-O(16) bond length is 1.96 Å. The Cu(6)-O(20) bond length is 1.94 Å. There are fifteen inequivalent C sites. In the first C site, C(11) is bonded in a 3-coordinate geometry to one N(6), one H(23), and one H(24) atom. The C(11)-N(6) bond length is 1.48 Å. The C(11)-H(23) bond length is 0.97 Å. The C(11)-H(24) bond length is 0.97 Å. In the second C site, C(12) is bonded in a distorted trigonal planar geometry to one O(11) and one O(12) atom. The C(12)-O(11) bond length is 1.28 Å. The C(12)-O(12) bond length is 1.21 Å. In the third C site, C(13) is bonded in a trigonal planar geometry to one H(25), one O(13), and one O(14) atom. The C(13)-H(25) bond length is 0.93 Å. The C(13)-O(13) bond length is 1.30 Å. The C(13)-O(14) bond length is 1.27 Å. In the fourth C site, C(14) is bonded in a trigonal planar geometry to one H(26), one O(15), and one O(16) atom. The C(14)-H(26) bond length is 0.93 Å. The C(14)-O(15) bond length is 1.24 Å. The C(14)-O(16) bond length is 1.19 Å. In the fifth C site, C(15) is bonded in a trigonal planar geometry to one H(27), one O(17), and one O(18) atom. The C(15)-H(27) bond length is 0.93 Å. The C(15)-O(17) bond length is 1.28 Å. The C(15)-O(18) bond length is 1.21 Å. In the sixth C site, C(1) is bonded in a 3-coordinate geometry to one N(1), one H(13), and one H(14) atom. The C(1)-N(1) bond length is 1.48 Å. The C(1)-H(13) bond length is 0.97 Å. The C(1)-H(14) bond length is 0.97 Å. In the seventh C site, C(2) is bonded in a 2-coordinate geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.33 Å. The C(2)-O(2) bond length is 1.15 Å. In the eighth C site, C(3) is bonded in a 3-coordinate geometry to one C(4); one N(2); and two equivalent H(15,16) atoms. The C(3)-C(4) bond length is 1.46 Å. The C(3)-N(2) bond length is 1.43 Å. Both C(3)-H(15,16) bond lengths are 0.97 Å. In the ninth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.23 Å. In the tenth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(17), and one H(18) atom. The C(5)-N(3) bond length is 1.37 Å. The C(5)-H(17) bond length is 0.97 Å. The C(5)-H(18) bond length is 0.97 Å. In the eleventh C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(6)-O(5) bond length is 1.29 Å. The C(6)-O(6) bond length is 1.23 Å. In the twelfth C site, C(7) is bonded in a 3-coordinate geometry to one C(8); one N(4); and two equivalent H(19,20) atoms. The C(7)-C(8) bond length is 1.47 Å. The C(7)-N(4) bond length is 1.43 Å. Both C(7)-H(19,20) bond lengths are 0.97 Å. In the thirteenth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one O(7), and one O(8) atom. The C(8)-O(7) bond length is 1.27 Å. The C(8)-O(8) bond length is 1.27 Å. In the fourteenth C site, C(9) is bonded in a 2-coordinate geometry to one C(10), one H(21), and one H(22) atom. The C(9)-C(10) bond length is 1.50 Å. The C(9)-H(21) bond length is 0.97 Å. The C(9)-H(22) bond length is 0.97 Å. In the fifteenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one O(10), and one O(9) atom. The C(10)-O(10) bond length is 1.21 Å. The C(10)-O(9) bond length is 1.30 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Cu(1); one C(1); and two equivalent H(1,2) atoms. Both N(1)-H(1,2) bond lengths are 0.90 Å. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one Cu(2), one C(3), one H(3), and one H(4) atom. The N(2)-H(3) bond length is 0.90 Å. The N(2)-H(4) bond length is 0.90 Å. In the third N site, N(3) is bonded in a distorted tetrahedral geometry to one Cu(3), one C(5), one H(5), and one H(6) atom. The N(3)-H(5) bond length is 0.90 Å. The N(3)-H(6) bond length is 0.90 Å. In the fourth N site, N(4) is bonded in a distorted tetrahedral geometry to one Cu(4), one C(7), one H(7), and one H(8) atom. The N(4)-H(7) bond length is 0.90 Å. The N(4)-H(8) bond length is 0.90 Å. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one Cu(5) and two equivalent H(9,10) atoms. Both N(5)-H(9,10) bond lengths are 0.90 Å. In the sixth N site, N(6) is bonded in a distorted water-like geometry to one Cu(6); one C(11); and two equivalent H(11,12) atoms. Both N(6)-H(11,12) bond lengths are 0.90 Å. There are twenty-two inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one N(3) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one N(4) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one N(5) atom. In the ninth H site, H(11,12) is bonded in a single-bond geometry to one N(6) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(1) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(1) atom. In the twelfth H site, H(15,16) is bonded in a single-bond geometry to one C(3) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(5) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(5) atom. In the fifteenth H site, H(19,20) is bonded in a single-bond geometry to one C(7) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(9) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(9) atom. In the eighteenth H site, H(23) is bonded in a single-bond geometry to one C(11) atom. In the nineteenth H site, H(24) is bonded in a single-bond geometry to one C(11) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(13) atom. In the twenty-first H site, H(26) is bonded in a single-bond geometry to one C(14) atom. In the twenty-second H site, H(27) is bonded in a single-bond geometry to one C(15) atom. There are twenty-one inequivalent O sites. In the first O site, O(11) is bonded in a 3-coordinate geometry to one Gd(2), one Cu(6), and one C(12) atom. In the second O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(12) atom. In the third O site, O(13) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(13) atom. In the fourth O site, O(14) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(13) atom. In the fifth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(14) atom. In the sixth O site, O(16) is bonded in a bent 120 degrees geometry to one Cu(6) and one C(14) atom. In the seventh O site, O(17) is bonded in a 2-coordinate geometry to one Gd(1) and one C(15) atom. In the eighth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Gd(2), one Cu(1), and one Cu(4) atom. In the ninth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Gd(2), one Cu(2), and one Cu(6) atom. In the tenth O site, O(21) is bonded in a trigonal non-coplanar geometry to one Gd(2), one Cu(3), and one Cu(5) atom. In the eleventh O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(6) and one C(10) atom. In the twelfth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(8) atom. In the thirteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(15) atom. In the fourteenth O site, O(9) is bonded in a 3-coordinate geometry to one Gd(2), one Cu(5), and one C(10) atom. In the fifteenth O site, O(7) is bonded in a 3-coordinate geometry to one Gd(2), one Cu(4), and one C(8) atom. In the sixteenth O site, O(1) is bonded in a 3-coordinate geometry to one Gd(2), one Cu(1), and one C(2) atom. In the seventeenth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(2) atom. In the eighteenth O site, O(3) is bonded in a 3-coordinate geometry to one Gd(2), one Cu(2), and one C(4) atom. In the nineteenth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the twentieth O site, O(5) is bonded in a 3-coordinate geometry to one Gd(2), one Cu(3), and one C(6) atom. In the twenty-first O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(6) atom. Linkers: 108 NCC([O])=O. Metal clusters: 36 [Gd] ,108 [Cu]. The MOF has largest included sphere 9.89 A, density 1.30 g/cm3, surface area 2860.96 m2/g, accessible volume 0.45 cm3/g

HOPYEQ_clean

Zn4P4HO16 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.93 Å. The Zn(1)-O(2) bond length is 1.94 Å. The Zn(1)-O(3) bond length is 1.96 Å. The Zn(1)-O(4) bond length is 2.00 Å. In the second Zn site, Zn(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Zn(2)-O(4) bond length is 2.00 Å. The Zn(2)-O(5) bond length is 1.89 Å. The Zn(2)-O(6) bond length is 1.97 Å. The Zn(2)-O(7) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zn(3)-O(10) bond length is 1.96 Å. The Zn(3)-O(11) bond length is 1.99 Å. The Zn(3)-O(8) bond length is 1.94 Å. The Zn(3)-O(9) bond length is 1.91 Å. In the fourth Zn site, Zn(4) is bonded to one O(12), one O(13), one O(14), and one O(15) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The Zn(4)-O(12) bond length is 1.93 Å. The Zn(4)-O(13) bond length is 1.90 Å. The Zn(4)-O(14) bond length is 2.00 Å. The Zn(4)-O(15) bond length is 2.00 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(4)O4 tetrahedra. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(13) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(14), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The P(2)-O(14) bond length is 1.54 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.50 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(15), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one Zn(4)O4 tetrahedra and corners with two equivalent Zn(3)O4 tetrahedra. The P(3)-O(10) bond length is 1.50 Å. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(15) bond length is 1.54 Å. The P(3)-O(16) bond length is 1.58 Å. In the fourth P site, P(4) is bonded to one O(12), one O(2), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(4)O4 tetrahedra. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(2) bond length is 1.55 Å. The P(4)-O(7) bond length is 1.54 Å. The P(4)-O(9) bond length is 1.53 Å. H(1) is bonded in a single-bond geometry to one O(16) atom. The H(1)-O(16) bond length is 0.82 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a water-like geometry to one P(3) and one H(1) atom. Linkers: 2 [O]P([O])(=O)O ,6 [O]P([O])([O])=O. Metal clusters: 8 [Zn]. The MOF has largest included sphere 4.00 A, density 2.23 g/cm3, surface area 2625.42 m2/g, accessible volume 0.17 cm3/g

QODHUO02_clean

AgH12(C3N)6AgH6(C2N)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight AgH12(C3N)6 clusters, eight AgH6(C2N)3 clusters, and eight C4NH2 clusters. In each AgH12(C3N)6 cluster, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(9) atom. The Ag(1)-N(1) bond length is 2.33 Å. The Ag(1)-N(2) bond length is 2.28 Å. The Ag(1)-N(9) bond length is 2.30 Å. There are eighteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(27), one C(4), and one H(1) atom. The C(2)-C(27) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.37 Å. The C(2)-H(1) bond length is 0.93 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(19), one C(2), and one C(6) atom. The C(4)-C(19) bond length is 1.40 Å. The C(4)-C(6) bond length is 1.47 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(15) and one H(3) atom. The C(5)-C(15) bond length is 1.41 Å. The C(5)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(4), one N(5), and one N(6) atom. The C(6)-N(5) bond length is 1.35 Å. The C(6)-N(6) bond length is 1.33 Å. In the fifth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(4), and one N(6) atom. The C(10)-C(17) bond length is 1.48 Å. The C(10)-N(4) bond length is 1.32 Å. The C(10)-N(6) bond length is 1.33 Å. In the sixth C site, C(15) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(5) atom. The C(15)-C(22) bond length is 1.37 Å. The C(15)-C(23) bond length is 1.47 Å. In the seventh C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(16)-N(1) bond length is 1.33 Å. The C(16)-H(7) bond length is 0.93 Å. In the eighth C site, C(17) is bonded in a trigonal planar geometry to one C(10), one C(29), and one C(35) atom. The C(17)-C(29) bond length is 1.39 Å. The C(17)-C(35) bond length is 1.36 Å. In the ninth C site, C(19) is bonded in a distorted single-bond geometry to one C(30), one C(4), and one H(9) atom. The C(19)-C(30) bond length is 1.34 Å. The C(19)-H(9) bond length is 0.93 Å. In the tenth C site, C(22) is bonded in a distorted single-bond geometry to one C(15) and one H(11) atom. The C(22)-H(11) bond length is 0.93 Å. In the eleventh C site, C(23) is bonded in a distorted trigonal planar geometry to one C(15), one N(4), and one N(5) atom. The C(23)-N(4) bond length is 1.35 Å. The C(23)-N(5) bond length is 1.34 Å. In the twelfth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(13) atom. The C(25)-N(1) bond length is 1.32 Å. The C(25)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(2), one N(2), and one H(15) atom. The C(27)-N(2) bond length is 1.32 Å. The C(27)-H(15) bond length is 0.93 Å. In the fourteenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(16) atom. The C(28)-N(9) bond length is 1.33 Å. The C(28)-H(16) bond length is 0.93 Å. In the fifteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(17) and one H(17) atom. The C(29)-H(17) bond length is 0.93 Å. In the sixteenth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(19), one N(2), and one H(18) atom. The C(30)-N(2) bond length is 1.31 Å. The C(30)-H(18) bond length is 0.93 Å. In the seventeenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(19) atom. The C(31)-N(9) bond length is 1.36 Å. The C(31)-H(19) bond length is 0.93 Å. In the eighteenth C site, C(35) is bonded in a distorted single-bond geometry to one C(17) and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(16), and one C(25) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(27), and one C(30) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(10) and one C(23) atom. In the fourth N site, N(5) is bonded in a bent 120 degrees geometry to one C(23) and one C(6) atom. In the fifth N site, N(6) is bonded in a bent 120 degrees geometry to one C(10) and one C(6) atom. In the sixth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(28), and one C(31) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the twelfth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In each AgH6(C2N)3 cluster, Ag(2) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Ag(2)-N(3) bond length is 2.34 Å. The Ag(2)-N(7) bond length is 2.28 Å. The Ag(2)-N(8) bond length is 2.34 Å. There are six inequivalent C sites. In the first C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(10) atom. The C(20)-N(7) bond length is 1.33 Å. The C(20)-H(10) bond length is 0.93 Å. In the second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(20) atom. The C(32)-N(3) bond length is 1.32 Å. The C(32)-H(20) bond length is 0.93 Å. In the third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(21) atom. The C(33)-N(8) bond length is 1.34 Å. The C(33)-H(21) bond length is 0.93 Å. In the fourth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(24) atom. The C(36)-N(3) bond length is 1.30 Å. The C(36)-H(24) bond length is 0.93 Å. In the fifth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(5) atom. The C(12)-N(7) bond length is 1.34 Å. The C(12)-H(5) bond length is 0.93 Å. In the sixth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(6) atom. The C(13)-N(8) bond length is 1.32 Å. The C(13)-H(6) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(32), and one C(36) atom. In the second N site, N(7) is bonded in a trigonal planar geometry to one Ag(2), one C(12), and one C(20) atom. In the third N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(13), and one C(33) atom. There are six inequivalent H sites. In the first H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the second H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the third H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(8), one N(10), and one N(12) atom. The C(1)-C(8) bond length is 1.51 Å. The C(1)-N(10) bond length is 1.31 Å. The C(1)-N(12) bond length is 1.34 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(11) and one H(2) atom. The C(3)-C(11) bond length is 1.41 Å. The C(3)-H(2) bond length is 0.93 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(4) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(26), and one C(7) atom. The C(8)-C(26) bond length is 1.38 Å. In the fifth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(10), and one N(11) atom. The C(9)-C(11) bond length is 1.48 Å. The C(9)-N(10) bond length is 1.34 Å. The C(9)-N(11) bond length is 1.34 Å. In the sixth C site, C(11) is bonded in a trigonal planar geometry to one C(24), one C(3), and one C(9) atom. The C(11)-C(24) bond length is 1.37 Å. In the seventh C site, C(14) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(34) atom. The C(14)-C(18) bond length is 1.38 Å. The C(14)-C(21) bond length is 1.52 Å. The C(14)-C(34) bond length is 1.38 Å. In the eighth C site, C(18) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(18)-H(8) bond length is 0.93 Å. In the ninth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(11), and one N(12) atom. The C(21)-N(11) bond length is 1.32 Å. The C(21)-N(12) bond length is 1.34 Å. In the tenth C site, C(24) is bonded in a distorted single-bond geometry to one C(11) and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the eleventh C site, C(26) is bonded in a distorted single-bond geometry to one C(8) and one H(14) atom. The C(26)-H(14) bond length is 0.93 Å. In the twelfth C site, C(34) is bonded in a distorted single-bond geometry to one C(14) and one H(22) atom. The C(34)-H(22) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(1) and one C(9) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(21) and one C(9) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(1) and one C(21) atom. There are six inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the sixth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.02 A, density 1.31 g/cm3, surface area 4056.25 m2/g, accessible volume 0.40 cm3/g