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TAKYOV_clean | Dy2Co3C24(NO4)6(CH)18 crystallizes in the hexagonal P6/mcc space group. The structure consists of thirty-six 02329_fluka molecules inside a Dy2Co3C24(NO4)6 framework. In the Dy2Co3C24(NO4)6 framework, Dy(1) is bonded in a 9-coordinate geometry to three equivalent N(1) and six equivalent O(1) atoms. All Dy(1)-N(1) bond lengths are 2.47 Å. All Dy(1)-O(1) bond lengths are 2.42 Å. Co(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Co(1)-O(2) bond lengths are 2.06 Å. There are two 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 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(1) atom. The C(2)-N(1) bond length is 1.33 Å. N(1) is bonded in a trigonal planar geometry to one Dy(1) and two equivalent C(2) atoms. There are two 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 distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 4 [Dy] ,6 [Co]. The MOF has largest included sphere 7.07 A, density 1.61 g/cm3, surface area 3065.04 m2/g, accessible volume 0.25 cm3/g |
EPUSUE_clean | Ag8H10(C2N3)5 crystallizes in the triclinic P-1 space group. There are sixteen inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to one N(17) and one N(29) atom. The Ag(1)-N(17) bond length is 2.09 Å. The Ag(1)-N(29) bond length is 2.05 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to one N(14) and one N(16) atom. The Ag(2)-N(14) bond length is 2.11 Å. The Ag(2)-N(16) bond length is 2.16 Å. In the third Ag site, Ag(3) is bonded in a linear geometry to one N(2) and one N(28) atom. The Ag(3)-N(2) bond length is 2.11 Å. The Ag(3)-N(28) bond length is 2.09 Å. In the fourth Ag site, Ag(4) is bonded in a linear geometry to one N(15) and one N(19) atom. The Ag(4)-N(15) bond length is 2.12 Å. The Ag(4)-N(19) bond length is 2.10 Å. In the fifth Ag site, Ag(5) is bonded in a linear geometry to one N(3) and one N(8) atom. The Ag(5)-N(3) bond length is 2.09 Å. The Ag(5)-N(8) bond length is 2.11 Å. In the sixth Ag site, Ag(6) is bonded in a linear geometry to one N(11) and one N(27) atom. The Ag(6)-N(11) bond length is 2.08 Å. The Ag(6)-N(27) bond length is 2.12 Å. In the seventh Ag site, Ag(7) is bonded in a linear geometry to one N(1) and one N(23) atom. The Ag(7)-N(1) bond length is 2.08 Å. The Ag(7)-N(23) bond length is 2.08 Å. In the eighth Ag site, Ag(8) is bonded in a linear geometry to one N(24) and one N(25) atom. The Ag(8)-N(24) bond length is 2.16 Å. The Ag(8)-N(25) bond length is 2.13 Å. In the ninth Ag site, Ag(9) is bonded in a linear geometry to one N(21) and one N(9) atom. The Ag(9)-N(21) bond length is 2.12 Å. The Ag(9)-N(9) bond length is 2.09 Å. In the tenth Ag site, Ag(10) is bonded in a linear geometry to one N(12) and one N(18) atom. The Ag(10)-N(12) bond length is 2.06 Å. The Ag(10)-N(18) bond length is 2.08 Å. In the eleventh Ag site, Ag(11) is bonded in a 3-coordinate geometry to one N(10), one N(13), and one N(5) atom. The Ag(11)-N(10) bond length is 2.69 Å. The Ag(11)-N(13) bond length is 2.09 Å. The Ag(11)-N(5) bond length is 2.07 Å. In the twelfth Ag site, Ag(12) is bonded in a linear geometry to one N(6) and one N(7) atom. The Ag(12)-N(6) bond length is 2.07 Å. The Ag(12)-N(7) bond length is 2.06 Å. In the thirteenth Ag site, Ag(13) is bonded in a 4-coordinate geometry to one Ag(14), one N(20), one N(26), and one N(30) atom. The Ag(13)-Ag(14) bond length is 0.71 Å. The Ag(13)-N(20) bond length is 2.46 Å. The Ag(13)-N(26) bond length is 2.19 Å. The Ag(13)-N(30) bond length is 2.19 Å. In the fourteenth Ag site, Ag(14) is bonded in a distorted T-shaped geometry to one Ag(13), one N(26), and one N(30) atom. The Ag(14)-N(26) bond length is 2.02 Å. The Ag(14)-N(30) bond length is 2.17 Å. In the fifteenth Ag site, Ag(15) is bonded in a T-shaped geometry to one Ag(16), one N(22), and one N(4) atom. The Ag(15)-Ag(16) bond length is 0.96 Å. The Ag(15)-N(22) bond length is 2.04 Å. The Ag(15)-N(4) bond length is 2.10 Å. In the sixteenth Ag site, Ag(16) is bonded in a distorted rectangular see-saw-like geometry to one Ag(15), one N(10), one N(22), and one N(4) atom. The Ag(16)-N(10) bond length is 2.63 Å. The Ag(16)-N(22) bond length is 2.29 Å. The Ag(16)-N(4) bond length is 2.29 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(1) atom. The C(1)-N(2) bond length is 1.33 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.94 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.30 Å. The C(2)-N(3) bond length is 1.31 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(5), one N(6), and one H(3) atom. The C(3)-N(5) bond length is 1.29 Å. The C(3)-N(6) bond length is 1.37 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(4), one N(6), and one H(4) atom. The C(4)-N(4) bond length is 1.32 Å. The C(4)-N(6) bond length is 1.37 Å. The C(4)-H(4) bond length is 0.92 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(8), one N(9), and one H(5) atom. The C(5)-N(8) bond length is 1.38 Å. The C(5)-N(9) bond length is 1.41 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(7), one N(9), and one H(6) atom. The C(6)-N(7) bond length is 1.26 Å. The C(6)-N(9) bond length is 1.32 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(7) atom. The C(7)-N(11) bond length is 1.38 Å. The C(7)-N(12) bond length is 1.37 Å. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(8) atom. The C(8)-N(10) bond length is 1.29 Å. The C(8)-N(12) bond length is 1.39 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(14), one N(15), and one H(9) atom. The C(9)-N(14) bond length is 1.28 Å. The C(9)-N(15) bond length is 1.34 Å. The C(9)-H(9) bond length is 0.92 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(10) atom. The C(10)-N(13) bond length is 1.33 Å. The C(10)-N(15) bond length is 1.30 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(17), one N(18), and one H(11) atom. The C(11)-N(17) bond length is 1.36 Å. The C(11)-N(18) bond length is 1.35 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(16), one N(18), and one H(12) atom. The C(12)-N(16) bond length is 1.21 Å. The C(12)-N(18) bond length is 1.36 Å. The C(12)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(20), one N(21), and one H(13) atom. The C(13)-N(20) bond length is 1.39 Å. The C(13)-N(21) bond length is 1.22 Å. The C(13)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(19), one N(21), and one H(14) atom. The C(14)-N(19) bond length is 1.30 Å. The C(14)-N(21) bond length is 1.38 Å. The C(14)-H(14) bond length is 0.94 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(23), one N(24), and one H(15) atom. The C(15)-N(23) bond length is 1.27 Å. The C(15)-N(24) bond length is 1.34 Å. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one N(22), one N(24), and one H(16) atom. The C(16)-N(22) bond length is 1.31 Å. The C(16)-N(24) bond length is 1.39 Å. The C(16)-H(16) bond length is 0.92 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(26), one N(27), and one H(17) atom. The C(17)-N(26) bond length is 1.31 Å. The C(17)-N(27) bond length is 1.33 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one N(25), one N(27), and one H(18) atom. The C(18)-N(25) bond length is 1.31 Å. The C(18)-N(27) bond length is 1.33 Å. The C(18)-H(18) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one N(29), one N(30), and one H(19) atom. The C(19)-N(29) bond length is 1.35 Å. The C(19)-N(30) bond length is 1.38 Å. The C(19)-H(19) bond length is 0.94 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one N(28), one N(30), and one H(20) atom. The C(20)-N(28) bond length is 1.26 Å. The C(20)-N(30) bond length is 1.34 Å. The C(20)-H(20) bond length is 0.92 Å. There are thirty inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ag(7), one C(2), 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 3-coordinate geometry to one Ag(3), one C(1), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(5), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ag(15), one Ag(16), one C(4), and one N(5) atom. The N(4)-N(5) bond length is 1.40 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Ag(11), one C(3), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(12), one C(3), and one C(4) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Ag(12), one C(6), and one N(8) atom. The N(7)-N(8) bond length is 1.34 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Ag(5), one C(5), and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(9), one C(5), and one C(6) atom. In the tenth N site, N(10) is bonded in a distorted single-bond geometry to one Ag(11), one Ag(16), one C(8), 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 Ag(6), one C(7), and one N(10) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Ag(10), one C(7), and one C(8) atom. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one Ag(11), one C(10), and one N(14) atom. The N(13)-N(14) bond length is 1.40 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Ag(2), one C(9), and one N(13) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(10), and one C(9) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Ag(2), one C(12), and one N(17) atom. The N(16)-N(17) bond length is 1.38 Å. In the seventeenth N site, N(17) is bonded in a 3-coordinate geometry to one Ag(1), one C(11), and one N(16) atom. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one Ag(10), one C(11), and one C(12) atom. In the nineteenth N site, N(19) is bonded in a 3-coordinate geometry to one Ag(4), one C(14), and one N(20) atom. The N(19)-N(20) bond length is 1.36 Å. In the twentieth N site, N(20) is bonded in a 3-coordinate geometry to one Ag(13), one C(13), and one N(19) atom. In the twenty-first N site, N(21) is bonded in a distorted trigonal planar geometry to one Ag(9), one C(13), and one C(14) atom. In the twenty-second N site, N(22) is bonded in a 1-coordinate geometry to one Ag(15), one Ag(16), one C(16), and one N(23) atom. The N(22)-N(23) bond length is 1.38 Å. In the twenty-third N site, N(23) is bonded in a 3-coordinate geometry to one Ag(7), one C(15), and one N(22) atom. In the twenty-fourth N site, N(24) is bonded in a distorted trigonal planar geometry to one Ag(8), one C(15), and one C(16) atom. In the twenty-fifth N site, N(25) is bonded in a 3-coordinate geometry to one Ag(8), one C(18), and one N(26) atom. The N(25)-N(26) bond length is 1.38 Å. In the twenty-sixth N site, N(26) is bonded in a distorted single-bond geometry to one Ag(13), one Ag(14), one C(17), and one N(25) atom. In the twenty-seventh N site, N(27) is bonded in a distorted trigonal planar geometry to one Ag(6), one C(17), and one C(18) atom. In the twenty-eighth N site, N(28) is bonded in a 3-coordinate geometry to one Ag(3), one C(20), and one N(29) atom. The N(28)-N(29) bond length is 1.37 Å. In the twenty-ninth N site, N(29) is bonded in a 3-coordinate geometry to one Ag(1), one C(19), and one N(28) atom. In the thirtieth N site, N(30) is bonded in a 4-coordinate geometry to one Ag(13), one Ag(14), one C(19), and one C(20) atom. There are twenty 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(8) is bonded in a single-bond geometry to one C(8) 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(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. Linkers: 18 C1=NN=C[N]1 ,1 C1=NC=N[N]1 ,1 [N]1=CN=NC=1. Metal clusters: 1 [N][N][Ag@]12[Ag]3[N][N][Ag]4N=N[Ag]5N=N[Ag](/N=N\[Ag]1N=N[Ag]2N=N3)[Ag]45 ,1 [N][N][Ag@@]12[Ag]3[N][N][Ag]4N=N[Ag]5N=N[Ag](/N=N\[Ag]1N=N[Ag]2N=N3)[Ag]45 ,2 [N][Ag]1N=N[Ag][Ag]1[N][N][Ag] ,2 [Ag]/N=N\[Ag] ,4 [Ag]. The MOF has largest included sphere 8.47 A, density 2.10 g/cm3, surface area 2168.41 m2/g, accessible volume 0.26 cm3/g |
SAPJEZ_clean | AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal R-3 space group. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.72 Å. The Al(1)-O(2) bond length is 1.72 Å. The Al(1)-O(3) bond length is 1.74 Å. The Al(1)-O(4) bond length is 1.72 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 four equivalent Al(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.54 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 1.54 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) 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(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. Linkers: 18 [O]P([O])([O])=O. Metal clusters: 18 [Al]. The MOF has largest included sphere 6.92 A, density 1.49 g/cm3, surface area 2727.51 m2/g, accessible volume 0.36 cm3/g |
BEFNIL_clean | AlPO4 crystallizes in the tetragonal I-42m space group. Al(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AlO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra. The Al(1)-O(2) bond length is 1.96 Å. The Al(1)-O(3) bond length is 1.95 Å. Both Al(1)-O(1) bond lengths are 1.88 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Al(1)O4 trigonal pyramids. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.50 Å. Both P(1)-O(1) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Al(1) 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(1) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Al]. The MOF has largest included sphere 4.39 A, density 1.60 g/cm3, surface area 2754.16 m2/g, accessible volume 0.28 cm3/g |
LAWGIA_clean | Zn4C24H12O13 is alpha Po structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight Zn4C24H12O13 clusters. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. All Zn(1)-O(2) bond lengths are 1.94 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(3) and one H(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(2) atoms. The C(2)-C(3) bond length is 1.49 Å. Both C(2)-O(2) bond lengths are 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. H(1) 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 tetrahedral geometry to four equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 2 [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 15.07 A, density 0.59 g/cm3, surface area 3604.93 m2/g, accessible volume 1.30 cm3/g |
AZILEC_clean | CoC12H8(NO)4(CH)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules and four CoC12H8(NO)4 clusters. In each CoC12H8(NO)4 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted octahedral geometry to one N(1), one N(3), one O(1), one O(3), one O(5), and one O(7) atom. The Co(1)-N(1) bond length is 2.12 Å. The Co(1)-N(3) bond length is 2.21 Å. The Co(1)-O(1) bond length is 2.00 Å. The Co(1)-O(3) bond length is 2.17 Å. The Co(1)-O(5) bond length is 2.20 Å. The Co(1)-O(7) bond length is 2.02 Å. In the second Co site, Co(2) is bonded in a distorted octahedral geometry to one N(2), one N(4), one O(2), one O(4), one O(6), and one O(8) atom. The Co(2)-N(2) bond length is 2.17 Å. The Co(2)-N(4) bond length is 2.20 Å. The Co(2)-O(2) bond length is 2.25 Å. The Co(2)-O(4) bond length is 1.99 Å. The Co(2)-O(6) bond length is 2.00 Å. The Co(2)-O(8) bond length is 2.13 Å. There are twenty-four inequivalent C sites. In the first C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(20) atom. The C(26)-N(3) bond length is 1.30 Å. The C(26)-H(20) bond length is 0.93 Å. In the second C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(21) atom. The C(27)-N(3) bond length is 1.35 Å. The C(27)-H(21) bond length is 0.93 Å. In the third C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(19) atom. The C(25)-N(4) bond length is 1.28 Å. The C(25)-H(19) bond length is 0.93 Å. In the fourth C site, C(29) is bonded in a 4-coordinate geometry to one C(24), one C(28), one N(7), and one N(8) atom. The C(29)-C(24) bond length is 1.25 Å. The C(29)-C(28) bond length is 1.42 Å. The C(29)-N(7) bond length is 1.88 Å. The C(29)-N(8) bond length is 1.63 Å. In the fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(22) atom. The C(28)-H(22) bond length is 0.93 Å. In the sixth C site, C(32) is bonded in a 4-coordinate geometry to one C(30), one C(31), one N(5), and one N(6) atom. The C(32)-C(30) bond length is 1.34 Å. The C(32)-C(31) bond length is 1.26 Å. The C(32)-N(5) bond length is 1.92 Å. The C(32)-N(6) bond length is 1.59 Å. In the seventh C site, C(30) is bonded in a distorted single-bond geometry to one C(32) and one H(23) atom. The C(30)-H(23) bond length is 0.93 Å. In the eighth C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(31)-H(24) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a distorted single-bond geometry to one C(18), one C(3), and one H(11) atom. The C(17)-C(18) bond length is 1.35 Å. The C(17)-C(3) bond length is 1.41 Å. The C(17)-H(11) bond length is 0.93 Å. In the tenth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(22), one C(8), and one N(7) atom. The C(2)-C(22) bond length is 1.43 Å. The C(2)-C(8) bond length is 1.31 Å. The C(2)-N(7) bond length is 1.65 Å. In the eleventh C site, C(6) is bonded in a bent 120 degrees geometry to one O(2) and one O(8) atom. The C(6)-O(2) bond length is 1.30 Å. The C(6)-O(8) bond length is 1.25 Å. In the twelfth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(2), and one H(5) atom. The C(8)-C(10) bond length is 1.36 Å. The C(8)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(9)-O(1) bond length is 1.25 Å. The C(9)-O(4) bond length is 1.25 Å. In the fourteenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one H(6) atom. The C(10)-N(1) bond length is 1.38 Å. The C(10)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(3) is bonded in a 4-coordinate geometry to one C(12), one C(17), one N(5), and one N(6) atom. The C(3)-C(12) bond length is 1.34 Å. The C(3)-N(5) bond length is 1.69 Å. The C(3)-N(6) bond length is 2.02 Å. In the sixteenth C site, C(15) is bonded in a bent 120 degrees geometry to one O(3) and one O(5) atom. The C(15)-O(3) bond length is 1.23 Å. The C(15)-O(5) bond length is 1.23 Å. In the seventeenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(16)-O(6) bond length is 1.26 Å. The C(16)-O(7) bond length is 1.23 Å. In the eighteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(3) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the nineteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(2), and one H(12) atom. The C(18)-N(2) bond length is 1.36 Å. The C(18)-H(12) bond length is 0.93 Å. In the twentieth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(13) atom. The C(19)-N(1) bond length is 1.34 Å. The C(19)-H(13) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(15) atom. The C(21)-N(2) bond length is 1.33 Å. The C(21)-H(15) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(2) and one H(16) atom. The C(22)-H(16) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(17) atom. The C(23)-N(4) bond length is 1.24 Å. The C(23)-H(17) 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(29) and one H(18) atom. The C(24)-H(18) 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 Co(1), one C(10), and one C(19) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(26), and one C(27) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(18), and one C(21) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(23), and one C(25) atom. In the fifth N site, N(7) is bonded in a 3-coordinate geometry to one C(2), one C(29), and one N(8) atom. The N(7)-N(8) bond length is 1.09 Å. In the sixth N site, N(8) is bonded in a distorted L-shaped geometry to one C(29) and one N(7) atom. In the seventh N site, N(5) is bonded in a distorted L-shaped geometry to one C(3), one C(32), and one N(6) atom. The N(5)-N(6) bond length is 1.11 Å. In the eighth N site, N(6) is bonded in a 3-coordinate geometry to one C(3), one C(32), and one N(5) atom. There are sixteen inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(6) 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(12) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(22) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(30) atom. In the sixteenth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one C(9) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Co(2) and one C(6) atom. In the third O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(9) atom. In the fourth O site, O(8) is bonded in an L-shaped geometry to one Co(2) and one C(6) atom. In the fifth O site, O(3) is bonded in an L-shaped geometry to one Co(1) and one C(15) atom. In the sixth O site, O(5) is bonded in an L-shaped geometry to one Co(1) and one C(15) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Co(2) and one C(16) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(16) atom. Linkers: 8 [O]C(=O)/C=C/C=C/C([O])=O. Metal clusters: 4 [C]1O[Co]2(O1)O[C]O[Co]1(O[C]O1)O[C]O2. RCSR code: sql. The MOF has largest included sphere 6.01 A, density 1.23 g/cm3, surface area 4524.44 m2/g, accessible volume 0.40 cm3/g |
ICAQOU_clean | CuC10NH6O4(C5H3)2C3H2 is Indium-derived structured and crystallizes in the cubic Pm-3n space group. The structure is zero-dimensional and consists of eight 1,3,5-triisopropenyl benzene molecules; six 2,3-dimethyl-2-butene molecules; and six CuC10NH6O4 clusters. In each CuC10NH6O4 cluster, Cu(1) is bonded in a square pyramidal geometry to one N(1) and four equivalent O(1) atoms. The Cu(1)-N(1) bond length is 2.13 Å. All Cu(1)-O(1) bond lengths are 1.97 Å. There are four inequivalent C sites. In the first C site, C(4) is bonded in a bent 120 degrees geometry to one C(5) and two equivalent O(1) atoms. The C(4)-C(5) bond length is 1.50 Å. Both C(4)-O(1) bond lengths are 1.26 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(1) atoms. Both C(5)-C(1) bond lengths are 1.40 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(9)-N(1) bond length is 1.33 Å. The C(9)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(9) atoms. There are two inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. Linkers: 6 c1cc(-c2ccncc2)ccn1 ,8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 20.30 A, density 0.41 g/cm3, surface area 4568.09 m2/g, accessible volume 1.96 cm3/g |
BURHUS_clean | Co3P4(HO3)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Co(1)-O(2) bond length is 1.96 Å. The Co(1)-O(3) bond length is 1.94 Å. The Co(1)-O(4) bond length is 1.97 Å. The Co(1)-O(6) bond length is 1.95 Å. In the second Co site, Co(2) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form distorted CoO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. Both Co(2)-O(1) bond lengths are 1.95 Å. Both Co(2)-O(5) bond lengths are 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form PHO3 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra and corners with two equivalent Co(1)O4 tetrahedra. The P(1)-H(1) bond length is 1.27 Å. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.50 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form PHO3 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra and corners with two equivalent Co(1)O4 tetrahedra. The P(2)-H(2) bond length is 1.32 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.51 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are six 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(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Co]. The MOF has largest included sphere 4.44 A, density 1.65 g/cm3, surface area 2856.60 m2/g, accessible volume 0.33 cm3/g |
ISIYUF01_clean | ErH4(CO2)4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), one O(21), one O(23), and one O(9) atom. The Er(1)-O(1) bond length is 2.38 Å. The Er(1)-O(15) bond length is 2.33 Å. The Er(1)-O(17) bond length is 2.36 Å. The Er(1)-O(19) bond length is 2.37 Å. The Er(1)-O(2) bond length is 2.41 Å. The Er(1)-O(21) bond length is 2.30 Å. The Er(1)-O(23) bond length is 2.33 Å. The Er(1)-O(9) bond length is 2.32 Å. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(24), one O(25), one O(26), one O(27), one O(3), and one O(4) atom. The Er(2)-O(10) bond length is 2.30 Å. The Er(2)-O(11) bond length is 2.24 Å. The Er(2)-O(24) bond length is 2.31 Å. The Er(2)-O(25) bond length is 2.39 Å. The Er(2)-O(26) bond length is 2.37 Å. The Er(2)-O(27) bond length is 2.32 Å. The Er(2)-O(3) bond length is 2.45 Å. The Er(2)-O(4) bond length is 2.38 Å. In the third Er site, Er(3) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(16), one O(29), one O(31), one O(32), one O(5), and one O(6) atom. The Er(3)-O(12) bond length is 2.33 Å. The Er(3)-O(13) bond length is 2.33 Å. The Er(3)-O(16) bond length is 2.32 Å. The Er(3)-O(29) bond length is 2.32 Å. The Er(3)-O(31) bond length is 2.35 Å. The Er(3)-O(32) bond length is 2.35 Å. The Er(3)-O(5) bond length is 2.36 Å. The Er(3)-O(6) bond length is 2.42 Å. In the fourth Er site, Er(4) is bonded in a 8-coordinate geometry to one O(14), one O(18), one O(20), one O(22), one O(28), one O(30), one O(7), and one O(8) atom. The Er(4)-O(14) bond length is 2.33 Å. The Er(4)-O(18) bond length is 2.38 Å. The Er(4)-O(20) bond length is 2.37 Å. The Er(4)-O(22) bond length is 2.27 Å. The Er(4)-O(28) bond length is 2.29 Å. The Er(4)-O(30) bond length is 2.29 Å. The Er(4)-O(7) bond length is 2.42 Å. The Er(4)-O(8) bond length is 2.40 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.95 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.95 Å. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.95 Å. The C(3)-O(5) bond length is 1.24 Å. The C(3)-O(6) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.95 Å. The C(4)-O(7) bond length is 1.23 Å. The C(4)-O(8) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.95 Å. The C(5)-O(10) bond length is 1.23 Å. The C(5)-O(9) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.95 Å. The C(6)-O(11) bond length is 1.25 Å. The C(6)-O(12) bond length is 1.21 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one H(7), one O(13), and one O(14) atom. The C(7)-H(7) bond length is 0.95 Å. The C(7)-O(13) bond length is 1.25 Å. The C(7)-O(14) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one H(8), one O(15), and one O(16) atom. The C(8)-H(8) bond length is 0.95 Å. The C(8)-O(15) bond length is 1.24 Å. The C(8)-O(16) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one H(9), one O(17), and one O(18) atom. The C(9)-H(9) bond length is 0.95 Å. The C(9)-O(17) bond length is 1.24 Å. The C(9)-O(18) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one H(10), one O(19), and one O(20) atom. The C(10)-H(10) bond length is 0.95 Å. The C(10)-O(19) bond length is 1.26 Å. The C(10)-O(20) bond length is 1.23 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one H(11), one O(21), and one O(22) atom. The C(11)-H(11) bond length is 0.95 Å. The C(11)-O(21) bond length is 1.21 Å. The C(11)-O(22) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one H(12), one O(23), and one O(24) atom. The C(12)-H(12) bond length is 0.95 Å. The C(12)-O(23) bond length is 1.23 Å. The C(12)-O(24) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one H(13), one O(25), and one O(26) atom. The C(13)-H(13) bond length is 0.95 Å. The C(13)-O(25) bond length is 1.24 Å. The C(13)-O(26) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one H(14), one O(27), and one O(28) atom. The C(14)-H(14) bond length is 0.95 Å. The C(14)-O(27) bond length is 1.22 Å. The C(14)-O(28) bond length is 1.23 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one H(15), one O(29), and one O(30) atom. The C(15)-H(15) bond length is 0.95 Å. The C(15)-O(29) bond length is 1.24 Å. The C(15)-O(30) bond length is 1.22 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one H(16), one O(31), and one O(32) atom. The C(16)-H(16) bond length is 0.95 Å. The C(16)-O(31) bond length is 1.24 Å. The C(16)-O(32) bond length is 1.24 Å. There are sixteen 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(8) is bonded in a single-bond geometry to one C(8) 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(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. There are thirty-two inequivalent O sites. In the first O site, O(8) is bonded in an L-shaped geometry to one Er(4) and one C(4) atom. In the second O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(5) atom. In the third O site, O(10) is bonded in a bent 150 degrees geometry to one Er(2) and one C(5) atom. In the fourth O site, O(11) is bonded in a linear geometry to one Er(2) and one C(6) atom. In the fifth O site, O(12) is bonded in a bent 150 degrees geometry to one Er(3) and one C(6) atom. In the sixth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Er(3) and one C(7) atom. In the seventh O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Er(4) and one C(7) atom. In the eighth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(8) atom. In the ninth O site, O(16) is bonded in a bent 150 degrees geometry to one Er(3) and one C(8) atom. In the tenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(9) atom. In the eleventh O site, O(1) is bonded in an L-shaped geometry to one Er(1) and one C(1) atom. In the twelfth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Er(4) and one C(9) atom. In the thirteenth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Er(4) and one C(10) atom. In the fourteenth O site, O(21) is bonded in a bent 150 degrees geometry to one Er(1) and one C(11) atom. In the fifteenth O site, O(22) is bonded in a linear geometry to one Er(4) and one C(11) atom. In the sixteenth O site, O(23) is bonded in a distorted single-bond geometry to one Er(1) and one C(12) atom. In the seventeenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(10) atom. In the eighteenth O site, O(25) is bonded in a bent 120 degrees geometry to one Er(2) and one C(13) atom. In the nineteenth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(13) atom. In the twentieth O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one C(14) atom. In the twenty-first O site, O(28) is bonded in a bent 150 degrees geometry to one Er(4) and one C(14) atom. In the twenty-second O site, O(29) is bonded in a distorted bent 150 degrees geometry to one Er(3) and one C(15) atom. In the twenty-third O site, O(30) is bonded in a distorted bent 150 degrees geometry to one Er(4) and one C(15) atom. In the twenty-fourth O site, O(31) is bonded in a distorted bent 120 degrees geometry to one Er(3) and one C(16) atom. In the twenty-fifth O site, O(32) is bonded in a distorted bent 120 degrees geometry to one Er(3) and one C(16) atom. In the twenty-sixth O site, O(24) is bonded in a 2-coordinate geometry to one Er(2) and one C(12) atom. In the twenty-seventh O site, O(2) is bonded in a distorted L-shaped geometry to one Er(1) and one C(1) atom. In the twenty-eighth O site, O(3) is bonded in a distorted single-bond geometry to one Er(2) and one C(2) atom. In the twenty-ninth O site, O(4) is bonded in an L-shaped geometry to one Er(2) and one C(2) atom. In the thirtieth O site, O(5) is bonded in an L-shaped geometry to one Er(3) and one C(3) atom. In the thirty-first O site, O(6) is bonded in a distorted L-shaped geometry to one Er(3) and one C(3) atom. In the thirty-second O site, O(7) is bonded in a distorted L-shaped geometry to one Er(4) and one C(4) atom. Linkers: 50 [O]C=O. Metal clusters: 16 [Er]. The MOF has largest included sphere 4.38 A, density 1.98 g/cm3, surface area 2672.82 m2/g, accessible volume 0.24 cm3/g |
DOPJAV_clean | CuC2O4CH2C4NH3O is Indium-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules; eight n,n',n''-trimethylbenzene-1,3,5-tricarboxamide molecules; and twelve CuC2O4 clusters. In each CuC2O4 cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(4), one O(7), and one O(9) atom. The Cu(1)-O(10) bond length is 1.92 Å. The Cu(1)-O(2) bond length is 2.60 Å. The Cu(1)-O(4) bond length is 1.97 Å. The Cu(1)-O(7) bond length is 2.00 Å. The Cu(1)-O(9) bond length is 2.45 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one O(5), one O(7), and one O(9) atom. The Cu(2)-O(5) bond length is 1.94 Å. The Cu(2)-O(7) bond length is 2.26 Å. The Cu(2)-O(9) bond length is 1.97 Å. There are four inequivalent C sites. In the first C site, C(19) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(19)-O(4) bond length is 1.26 Å. The C(19)-O(5) bond length is 1.26 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(7) atom. The C(5)-O(2) bond length is 1.23 Å. The C(5)-O(7) bond length is 1.29 Å. In the third C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(15) atom. The C(8)-O(10) bond length is 1.27 Å. The C(8)-O(15) bond length is 1.23 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(9) atom. The C(9)-O(1) bond length is 1.23 Å. The C(9)-O(9) bond length is 1.29 Å. There are eight inequivalent O sites. In the first O site, O(9) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(2), and one C(9) atom. In the second O site, O(1) is bonded in a single-bond geometry to one C(9) atom. In the third O site, O(2) is bonded in a single-bond 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(19) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(19) atom. In the sixth O site, O(7) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), and one C(5) atom. In the seventh O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the eighth O site, O(15) is bonded in a single-bond geometry to one C(8) atom. Linkers: 4 [O]C(=O)C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC([O])=O)C([O])=O)cc(C(=O)N[C@H](CC([O])=O)C([O])=O)c1)C([O])=O ,4 [O]C(=O)C[C@H](NC(=O)c1cc(C(=O)N[C@@H](CC([O])=O)C([O])=O)cc(C(=O)N[C@@H](CC([O])=O)C([O])=O)c1)C([O])=O. Metal clusters: 8 O=[C]O[Cu]O[C]O[Cu](O[C]=O)O[C]=O ,4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 7.56 A, density 1.33 g/cm3, surface area 3557.60 m2/g, accessible volume 0.37 cm3/g |
FIMNIA_clean | Ag8H20(C6N5)5 crystallizes in the triclinic P-1 space group. There are eight inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a single-bond geometry to one N(20) atom. The Ag(1)-N(20) bond length is 2.22 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to one N(11) and one N(24) atom. The Ag(2)-N(11) bond length is 2.20 Å. The Ag(2)-N(24) bond length is 2.14 Å. In the third Ag site, Ag(3) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(9) atom. The Ag(3)-N(3) bond length is 2.31 Å. The Ag(3)-N(7) bond length is 2.26 Å. The Ag(3)-N(9) bond length is 2.24 Å. In the fourth Ag site, Ag(4) is bonded in a distorted trigonal planar geometry to one N(13), one N(15), and one N(6) atom. The Ag(4)-N(13) bond length is 2.20 Å. The Ag(4)-N(15) bond length is 2.34 Å. The Ag(4)-N(6) bond length is 2.22 Å. In the fifth Ag site, Ag(5) is bonded in a trigonal non-coplanar geometry to one N(10), one N(5), and one N(8) atom. The Ag(5)-N(10) bond length is 2.28 Å. The Ag(5)-N(5) bond length is 2.23 Å. The Ag(5)-N(8) bond length is 2.34 Å. In the sixth Ag site, Ag(6) is bonded in a linear geometry to one N(25) and one N(4) atom. The Ag(6)-N(25) bond length is 2.14 Å. The Ag(6)-N(4) bond length is 2.13 Å. In the seventh Ag site, Ag(7) is bonded in a distorted trigonal non-coplanar geometry to one N(12), one N(14), and one N(2) atom. The Ag(7)-N(12) bond length is 2.54 Å. The Ag(7)-N(14) bond length is 2.21 Å. The Ag(7)-N(2) bond length is 2.18 Å. In the eighth Ag site, Ag(8) is bonded in a bent 120 degrees geometry to one N(17) and one N(19) atom. The Ag(8)-N(17) bond length is 2.22 Å. The Ag(8)-N(19) bond length is 2.21 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one C(14), one N(20), and one N(22) atom. The C(1)-C(14) bond length is 1.46 Å. The C(1)-N(20) bond length is 1.35 Å. The C(1)-N(22) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(14) and one H(1) atom. The C(2)-C(14) bond length is 1.40 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(14), one C(24), and one H(2) atom. The C(3)-C(14) bond length is 1.37 Å. The C(3)-C(24) bond length is 1.34 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(16), one C(21), and one C(23) atom. The C(4)-C(16) bond length is 1.35 Å. The C(4)-C(21) bond length is 1.41 Å. The C(4)-C(23) bond length is 1.46 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(10), one N(10), and one N(12) atom. The C(5)-C(10) bond length is 1.44 Å. The C(5)-N(10) bond length is 1.34 Å. The C(5)-N(12) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(10), one C(30), and one H(3) atom. The C(6)-C(10) bond length is 1.39 Å. The C(6)-C(30) bond length is 1.35 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(13), one N(11), and one H(4) atom. The C(7)-C(13) bond length is 1.38 Å. The C(7)-N(11) bond length is 1.35 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(20), and one H(5) atom. The C(8)-C(10) bond length is 1.40 Å. The C(8)-C(20) bond length is 1.37 Å. The C(8)-H(5) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(27), and one H(6) atom. The C(9)-C(11) bond length is 1.40 Å. The C(9)-C(27) bond length is 1.41 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(8) atom. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(9) atom. The C(11)-C(12) bond length is 1.48 Å. The C(11)-C(13) bond length is 1.34 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(14), and one N(3) atom. The C(12)-N(14) bond length is 1.31 Å. The C(12)-N(3) bond length is 1.36 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(11), one C(7), and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(21), one N(16), and one H(8) atom. The C(15)-C(21) bond length is 1.34 Å. The C(15)-N(16) bond length is 1.35 Å. The C(15)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(4) and one H(9) atom. The C(16)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(16) and one H(10) atom. The C(17)-N(16) bond length is 1.31 Å. The C(17)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(19), one N(1), and one N(7) atom. The C(18)-C(19) bond length is 1.43 Å. The C(18)-N(1) bond length is 1.33 Å. The C(18)-N(7) bond length is 1.34 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(25) atom. The C(19)-C(22) bond length is 1.40 Å. The C(19)-C(25) bond length is 1.43 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one H(11) atom. The C(20)-N(4) bond length is 1.37 Å. The C(20)-H(11) 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(15), one C(4), and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(19), one C(28), and one H(13) atom. The C(22)-C(28) bond length is 1.37 Å. The C(22)-H(13) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one N(9) atom. The C(23)-N(2) bond length is 1.35 Å. The C(23)-N(9) bond length is 1.37 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(3), one N(25), and one H(14) atom. The C(24)-N(25) bond length is 1.35 Å. The C(24)-H(14) 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(19), one C(29), and one H(15) atom. The C(25)-C(29) bond length is 1.38 Å. The C(25)-H(15) 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(25) and one H(16) atom. The C(26)-N(25) bond length is 1.31 Å. The C(26)-H(16) 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(9), one N(11), and one H(17) atom. The C(27)-N(11) bond length is 1.29 Å. The C(27)-H(17) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(22), one N(23), and one H(18) atom. The C(28)-N(23) bond length is 1.32 Å. The C(28)-H(18) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(25), one N(23), and one H(19) atom. The C(29)-N(23) bond length is 1.35 Å. The C(29)-H(19) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(6), one N(4), and one H(20) atom. The C(30)-N(4) bond length is 1.31 Å. The C(30)-H(20) bond length is 0.93 Å. There are twenty-five inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one C(18) and one N(24) atom. The N(1)-N(24) bond length is 1.32 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ag(7), one C(23), and one N(18) atom. The N(2)-N(18) bond length is 1.35 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Ag(3), one C(12), and one N(8) atom. The N(3)-N(8) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(6), one C(20), and one C(30) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ag(5), one N(18), and one N(9) atom. The N(5)-N(18) bond length is 1.33 Å. The N(5)-N(9) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(4), one N(14), and one N(8) atom. The N(6)-N(14) bond length is 1.34 Å. The N(6)-N(8) bond length is 1.30 Å. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Ag(3), one C(18), and one N(21) atom. The N(7)-N(21) bond length is 1.37 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(5), one N(3), and one N(6) atom. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one Ag(3), one C(23), and one N(5) atom. In the tenth N site, N(10) is bonded in a 3-coordinate geometry to one Ag(5), one C(5), and one N(17) atom. The N(10)-N(17) bond length is 1.36 Å. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Ag(2), one C(27), and one C(7) atom. In the twelfth N site, N(12) is bonded in a distorted single-bond geometry to one Ag(7), one C(5), and one N(15) atom. The N(12)-N(15) bond length is 1.32 Å. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Ag(4), one N(19), and one N(20) atom. The N(13)-N(19) bond length is 1.33 Å. The N(13)-N(20) bond length is 1.31 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Ag(7), one C(12), and one N(6) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Ag(4), one N(12), and one N(17) atom. The N(15)-N(17) bond length is 1.37 Å. In the sixteenth N site, N(16) is bonded in a bent 120 degrees geometry to one C(15) and one C(17) atom. In the seventeenth N site, N(17) is bonded in a distorted trigonal planar geometry to one Ag(8), one N(10), and one N(15) atom. In the eighteenth N site, N(18) is bonded in a water-like geometry to one N(2) and one N(5) atom. In the nineteenth N site, N(19) is bonded in a trigonal planar geometry to one Ag(8), one N(13), and one N(22) atom. The N(19)-N(22) bond length is 1.32 Å. In the twentieth N site, N(20) is bonded in a 3-coordinate geometry to one Ag(1), one C(1), and one N(13) atom. In the twenty-first N site, N(21) is bonded in a water-like geometry to one N(24) and one N(7) atom. The N(21)-N(24) bond length is 1.34 Å. In the twenty-second N site, N(22) is bonded in a distorted water-like geometry to one C(1) and one N(19) atom. In the twenty-third N site, N(23) is bonded in a bent 120 degrees geometry to one C(28) and one C(29) atom. In the twenty-fourth N site, N(24) is bonded in a trigonal planar geometry to one Ag(2), one N(1), and one N(21) atom. In the twenty-fifth N site, N(25) is bonded in a trigonal planar geometry to one Ag(6), one C(24), and one C(26) atom. There are twenty 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(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(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. Linkers: 3 c1cc(C2=N[N]N=N2)ccn1 ,6 c1cc(C2=NN=N[N]2)ccn1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 8.68 A, density 1.50 g/cm3, surface area 3022.78 m2/g, accessible volume 0.37 cm3/g |
DUWFOS_clean | Zn2C9H10(N8O)2 crystallizes in the orthorhombic Cmc2_1 space group. Zn(1) is bonded to one N(1), one N(4), one N(5), one N(8), and one O(1) atom to form ZnN4O trigonal bipyramids that share a cornercorner with one C(5)H2O2 tetrahedra. The Zn(1)-N(1) bond length is 2.29 Å. The Zn(1)-N(4) bond length is 2.01 Å. The Zn(1)-N(5) bond length is 2.02 Å. The Zn(1)-N(8) bond length is 2.04 Å. The Zn(1)-O(1) bond length is 2.15 Å. There are five inequivalent C sites. In the first C site, C(5) is bonded to two equivalent H(5,6) and two equivalent O(1) atoms to form CH2O2 tetrahedra that share corners with two equivalent Zn(1)N4O trigonal bipyramids. Both C(5)-H(5,6) bond lengths are 0.97 Å. Both C(5)-O(1) bond lengths are 1.24 Å. In the second 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 1.32 Å. In the third 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 fourth C site, C(3) is bonded in a water-like geometry to one C(4) and two equivalent H(3,4) atoms. The C(3)-C(4) bond length is 1.50 Å. Both C(3)-H(3,4) bond lengths are 0.97 Å. In the fifth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one N(5), and one N(8) atom. The C(4)-N(5) bond length is 1.32 Å. The C(4)-N(8) bond length is 1.33 Å. There are eight inequivalent N sites. In the first N site, N(8) is bonded in a 3-coordinate geometry to one Zn(1), one C(4), and one N(7) atom. The N(8)-N(7) bond length is 1.36 Å. In the second N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the third 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 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 1.37 Å. In the fifth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one N(3) atom. 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(5) bond length is 1.37 Å. The N(6)-N(7) bond length is 1.29 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. In the eighth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(4), and one N(6) 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(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(5) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(5) atom. Linkers: 8 C(CC1=NN=N[N]1)C1=NN=N[N]1. Metal clusters: 4 [Zn]OCO[Zn]. The MOF has largest included sphere 4.76 A, density 1.57 g/cm3, surface area 3706.88 m2/g, accessible volume 0.23 cm3/g |
WUZDOL_clean | CuC3NH6I is Indium-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight CuC3NH6I clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(1), one I(1), and two equivalent I(2) atoms. The Cu(1)-N(1) bond length is 2.13 Å. The Cu(1)-I(1) bond length is 2.70 Å. Both Cu(1)-I(2) bond lengths are 2.69 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one N(2), one I(2), and two equivalent I(1) atoms. The Cu(2)-N(2) bond length is 2.10 Å. The Cu(2)-I(2) bond length is 2.66 Å. Both Cu(2)-I(1) bond lengths are 2.68 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent H(5,6) atoms. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(5,6) bond lengths are 0.97 Å. In the second C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(3,4) atoms. The C(1)-N(2) bond length is 1.48 Å. Both C(1)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent H(1) atoms. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(1) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(2) atoms. The C(4)-N(2) bond length is 1.49 Å. Both C(4)-H(2) bond lengths are 0.97 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a tetrahedral geometry to one Cu(2), one C(4), and two equivalent C(1) atoms. In the second N site, N(1) is bonded in a tetrahedral geometry to one Cu(1), one C(3), and two equivalent C(2) atoms. 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(4) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(3,4) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. Linkers: 16 C1CN2CCN1CC2. Metal clusters: 7 I[Cu]12[Cu]3[Cu]1[Cu]32(I)(I)I ,1 I[Cu]12(I)[Cu]3[Cu]1[Cu]32(I)I. The MOF has largest included sphere 5.93 A, density 1.95 g/cm3, surface area 2599.06 m2/g, accessible volume 0.32 cm3/g |
CADQAB_clean | PrH6(C4O3)3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one PrH6(C4O3)3 cluster. Pr(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. The Pr(1)-O(1) bond length is 2.61 Å. The Pr(1)-O(4) bond length is 2.49 Å. The Pr(1)-O(6) bond length is 2.48 Å. The Pr(1)-O(7) bond length is 2.50 Å. The Pr(1)-O(8) bond length is 2.42 Å. There is one shorter (2.43 Å) and one longer (2.78 Å) Pr(1)-O(5) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(12) and one H(3) atom. The C(1)-C(12) bond length is 1.39 Å. The C(1)-H(3) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(7) atom. The C(2)-C(7) bond length is 1.49 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(7) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(8) atom. The C(3)-C(11) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.49 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(12), one O(6), and one O(8) atom. The C(4)-C(12) bond length is 1.49 Å. The C(4)-O(6) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(5)-C(7) bond length is 1.41 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(3), one O(4), and one O(5) atom. The C(6)-O(4) bond length is 1.28 Å. The C(6)-O(5) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(5) atom. The C(7)-C(10) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(5) atom. The C(8)-H(5) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(12) and one O(3) atom. The C(9)-C(12) bond length is 1.40 Å. The C(9)-O(3) bond length is 1.36 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(7) and one O(9) atom. The C(10)-O(9) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(3) and one O(2) atom. The C(11)-O(2) bond length is 1.37 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.82 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(5) 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 O(9) atom. The H(6)-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 Pr(1) and one C(2) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(11) and one H(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one C(9) and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pr(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Pr(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one C(4) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Pr(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(4) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one C(10) and one H(6) atom. Linkers: 3 [O]C(=O)c1cc(O)c(C([O])=O)cc1O. Metal clusters: 1 [C]1O[Pr]234(O1)O[C]O[Pr]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 6.64 A, density 1.12 g/cm3, surface area 3246.23 m2/g, accessible volume 0.57 cm3/g |
LAVDOE_clean | Cd2C16N4H8O9(CH)4CH3CHOCH3CO crystallizes in the monoclinic C2/c space group. The structure consists of thirty-two 02329_fluka molecules, eight dimethyl ether molecules, and eight methane;methanol molecules inside a Cd2C16N4H8O9 framework. In the Cd2C16N4H8O9 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted pentagonal planar geometry to one N(2), one N(3), one O(2), and two equivalent O(7) atoms. The Cd(1)-N(2) bond length is 2.26 Å. The Cd(1)-N(3) bond length is 2.21 Å. The Cd(1)-O(2) bond length is 2.48 Å. There is one shorter (2.27 Å) and one longer (2.38 Å) Cd(1)-O(7) bond length. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one N(1), one N(4), one H(17), one O(10), and two equivalent O(4) atoms. The Cd(2)-N(1) bond length is 2.25 Å. The Cd(2)-N(4) bond length is 2.19 Å. The Cd(2)-H(17) bond length is 1.60 Å. The Cd(2)-O(10) bond length is 2.47 Å. There is one shorter (2.33 Å) and one longer (2.36 Å) Cd(2)-O(4) bond length. There are sixteen 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(3) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(3) bond length is 1.34 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(14), and one C(15) atom. The C(2)-C(14) bond length is 1.41 Å. The C(2)-C(15) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one N(4) atom. The C(3)-C(4) bond length is 1.48 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-N(4) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(4)-C(11) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(5) atom. The C(5)-O(2) bond length is 1.23 Å. The C(5)-O(5) bond length is 1.30 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(12), one C(23), and one N(2) atom. The C(6)-C(12) bond length is 1.47 Å. The C(6)-C(23) bond length is 1.39 Å. The C(6)-N(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(4) 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 distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.46 Å. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.28 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 N(1) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-N(1) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one N(3) atom. The C(10)-N(3) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(4) and one H(3) atom. The C(11)-H(3) 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(6), one O(1), and one O(7) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(7) bond length is 1.26 Å. In the thirteenth C site, C(14) is bonded in a single-bond geometry to one C(2) and one H(5) atom. The C(14)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(2) and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(24), one C(6), and one N(4) atom. The C(23)-C(24) bond length is 1.46 Å. The C(23)-N(4) bond length is 1.38 Å. In the sixteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(10), and one O(9) atom. The C(24)-O(10) bond length is 1.25 Å. The C(24)-O(9) bond length is 1.29 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(1), and one C(9) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(6) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(10) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(23), and one C(3) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one O(5) atom. The H(1)-O(3) bond length is 1.66 Å. The H(1)-O(5) bond length is 0.82 Å. 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(11) 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(15) atom. In the sixth H site, H(16) is bonded in a distorted single-bond geometry to one O(9) atom. The H(16)-O(9) bond length is 0.82 Å. In the seventh H site, H(17) is bonded in a distorted single-bond geometry to one Cd(2) and one O(11) atom. The H(17)-O(11) bond length is 0.86 Å. In the eighth H site, H(18) is bonded in a single-bond geometry to one O(11) atom. The H(18)-O(11) bond length is 0.86 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(12) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(5) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one C(8) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cd(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one C(5) and one H(1) atom. In the sixth O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one C(12) atom. In the seventh O site, O(9) is bonded in a water-like geometry to one C(24) and one H(16) atom. In the eighth O site, O(10) is bonded in a distorted single-bond geometry to one Cd(2) and one C(24) atom. In the ninth O site, O(11) is bonded in a distorted L-shaped geometry to one H(17) and one H(18) atom. Linkers: 8 [CH3].[O]C(=O)C1=C(C(=O)O)[N]C(c2ccc(O)cc2)=N1 ,8 COc1ccc(C2=NC(C([O])=O)=C(C(=O)O)[N]2)cc1. Metal clusters: 16 [Cd]. The MOF has largest included sphere 6.06 A, density 1.36 g/cm3, surface area 3779.08 m2/g, accessible volume 0.38 cm3/g |
GERWEH_clean | Cu4SiH12(C2O)16 crystallizes in the tetragonal P4/nmm space group. 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 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. Si(1) is bonded in a tetrahedral geometry to four equivalent C(4) atoms. All Si(1)-C(4) bond lengths are 1.88 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.40 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(5) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-C(5) bond length is 1.38 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 1.24 Å. The C(3)-O(2) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one Si(1) and two equivalent C(1) atoms. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(5)-H(2) bond length is 0.93 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(5) atom. There are two 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 distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)cc([Si](c2cc(C([O])=O)cc(C([O])=O)c2)(c2cc(C([O])=O)cc(C([O])=O)c2)c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: scu. The MOF has largest included sphere 9.16 A, density 1.11 g/cm3, surface area 3207.57 m2/g, accessible volume 0.58 cm3/g |
EYOCIG_clean | Eu2H9(C5O2)6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. The Eu(1)-O(1) bond length is 2.50 Å. The Eu(1)-O(11) bond length is 2.33 Å. The Eu(1)-O(12) bond length is 2.41 Å. The Eu(1)-O(2) bond length is 2.44 Å. The Eu(1)-O(5) bond length is 2.39 Å. The Eu(1)-O(6) bond length is 2.36 Å. In the second Eu site, Eu(2) is bonded in a 2-coordinate geometry to one O(10), one O(3), and one O(8) atom. The Eu(2)-O(10) bond length is 2.41 Å. The Eu(2)-O(3) bond length is 2.30 Å. The Eu(2)-O(8) bond length is 2.42 Å. There are thirty 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 1.49 Å. The C(1)-O(1) bond length is 1.25 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(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.41 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(9) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(9) 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), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 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(8) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(8) bond length is 1.49 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 bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a linear geometry to one C(10) and one C(4) atom. The C(9)-C(10) bond length is 1.20 Å. In the tenth C site, C(10) is bonded in a linear geometry to one C(11) and one C(9) atom. The C(10)-C(11) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a linear geometry to one C(10) and one C(12) atom. The C(11)-C(12) bond length is 1.21 Å. In the twelfth C site, C(12) is bonded in a linear geometry to one C(11) and one C(13) atom. The C(12)-C(13) bond length is 1.42 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.42 Å. The C(13)-C(18) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(4) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(4) 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(19) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(19) 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(5) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-H(5) bond length is 0.93 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(20) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(20) bond length is 1.48 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(6) atom. The C(18)-H(6) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(19)-O(5) bond length is 1.27 Å. The C(19)-O(6) bond length is 1.25 Å. In the twentieth C site, C(20) is bonded in a bent 120 degrees geometry to one C(17), one O(7), and one O(8) atom. The C(20)-O(7) bond length is 1.25 Å. The C(20)-O(8) bond length is 1.26 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(10), and one O(9) atom. The C(21)-C(22) bond length is 1.49 Å. The C(21)-O(10) bond length is 1.24 Å. The C(21)-O(9) bond length is 1.23 Å. In the twenty-second 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 1.39 Å. The C(22)-C(27) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(7) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(7) bond length is 0.93 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 1.50 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(8) atom. The C(25)-C(26) bond length is 1.39 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(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-C(29) bond length is 1.44 Å. In the twenty-seventh C site, C(27) is bonded in a 1-coordinate geometry to one C(22), one C(26), and one H(9) atom. The C(27)-H(9) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(24), one O(11), and one O(12) atom. The C(28)-O(11) bond length is 1.25 Å. The C(28)-O(12) bond length is 1.25 Å. In the twenty-ninth C site, C(29) is bonded in a distorted linear geometry to one C(26) and one C(30) atom. The C(29)-C(30) bond length is 1.17 Å. In the thirtieth C site, C(30) is bonded in a distorted linear geometry to one C(29) and one C(30) atom. The C(30)-C(30) bond length is 1.38 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(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(14) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(23) 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. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(19) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(19) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(20) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Eu(2) and one C(20) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(21) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Eu(2) and one C(21) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Eu(1) and one C(28) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Eu(1) and one C(28) atom. Linkers: 12 [O]C(=O)c1cc(C#CC#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Eu]234(O1)O[C]O[Eu]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4 ,4 [C]1O[Eu]23(O1)(O[C]O2)O[C]O[Eu]12(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 8.27 A, density 0.92 g/cm3, surface area 3371.70 m2/g, accessible volume 0.74 cm3/g |
OPIWEQ_clean | CoC8H7(NO2)2CH2 crystallizes in the orthorhombic P2_12_12 space group. The structure consists of four 02329_fluka molecules inside a CoC8H7(NO2)2 framework. In the CoC8H7(NO2)2 framework, Co(1) is bonded in an octahedral geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Co(1)-N(1) bond length is 2.11 Å. The Co(1)-N(2) bond length is 2.13 Å. The Co(1)-O(1) bond length is 2.17 Å. The Co(1)-O(2) bond length is 2.02 Å. The Co(1)-O(3) bond length is 2.06 Å. The Co(1)-O(4) bond length is 2.18 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 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(3) is bonded in a 2-coordinate geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.49 Å. The C(3)-H(3) bond length is 1.00 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 1.26 Å. The C(4)-O(4) bond length is 1.26 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6), one C(9), and one H(7) atom. The C(5)-C(6) bond length is 1.43 Å. The C(5)-C(9) bond length is 1.38 Å. The C(5)-H(7) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(6)-C(6) bond length is 1.46 Å. The C(6)-C(7) bond length is 1.40 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(8) atom. The C(7)-H(8) bond length is 0.95 Å. In the seventh 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 1.31 Å. The C(8)-H(9) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a 3-coordinate geometry to one C(5), one N(2), and one H(6) atom. The C(9)-N(2) bond length is 1.36 Å. The C(9)-H(6) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Co(1); one C(3); and two equivalent H(4,5) atoms. Both N(1)-H(4,5) bond lengths are 0.92 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(8), 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(4,5) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(9) 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 Co(1) and one C(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(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. Linkers: 4 N[C@@H](CC([O])=O)C([O])=O ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [Co]. RCSR code: hcb. The MOF has largest included sphere 4.39 A, density 1.50 g/cm3, surface area 3765.91 m2/g, accessible volume 0.17 cm3/g |
ROBWAH_clean | Ag3C50H38(N3S)4(CH)2 crystallizes in the orthorhombic Pnn2 space group. The structure consists of four 02329_fluka molecules inside a Ag3C50H38(N3S)4 framework. In the Ag3C50H38(N3S)4 framework, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted bent 150 degrees geometry to one N(1), one N(3), and one S(2) atom. The Ag(1)-N(1) bond length is 2.23 Å. The Ag(1)-N(3) bond length is 2.23 Å. The Ag(1)-S(2) bond length is 2.93 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to two equivalent N(6) atoms. Both Ag(2)-N(6) bond lengths are 2.12 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one S(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(2) bond length is 1.31 Å. The C(1)-S(1) bond length is 1.75 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(2)-N(1) bond length is 1.32 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 1.36 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(2) atom. The C(4)-C(5) bond length is 1.51 Å. The C(4)-N(2) bond length is 1.35 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(9) atom. The C(5)-C(6) bond length is 1.42 Å. The C(5)-C(9) bond length is 1.33 Å. In the sixth 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 seventh 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 1.33 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one N(3), and one H(5) atom. The C(8)-N(3) bond length is 1.34 Å. The C(8)-H(5) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(5), one N(3), and one H(6) atom. The C(9)-N(3) bond length is 1.34 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a water-like geometry to one C(11), one H(7), one H(8), and one S(1) atom. The C(10)-C(11) bond length is 1.56 Å. The C(10)-H(7) bond length is 0.97 Å. The C(10)-H(8) bond length is 0.97 Å. The C(10)-S(1) bond length is 1.77 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 1.33 Å. The C(11)-C(16) bond length is 1.47 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(9) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(9) 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 C(17) atom. The C(13)-C(14) bond length is 1.30 Å. The C(13)-C(17) bond length is 1.52 Å. In the fourteenth 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 fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(12) atom. The C(16)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a water-like geometry to one C(13); two equivalent H(13,14); and one S(2) atom. Both C(17)-H(13,14) bond lengths are 0.97 Å. The C(17)-S(2) bond length is 1.80 Å. In the seventeenth C site, C(18) is bonded in a distorted trigonal planar geometry to one N(4), one N(5), and one S(2) atom. The C(18)-N(4) bond length is 1.34 Å. The C(18)-N(5) bond length is 1.36 Å. The C(18)-S(2) bond length is 1.78 Å. In the eighteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(4), and one H(15) atom. The C(19)-C(20) bond length is 1.31 Å. The C(19)-N(4) bond length is 1.32 Å. The C(19)-H(15) bond length is 0.93 Å. In the nineteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(16) atom. The C(20)-C(21) bond length is 1.42 Å. The C(20)-H(16) bond length is 0.93 Å. In the twentieth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one N(5) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-N(5) bond length is 1.32 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(26) atom. The C(22)-C(23) bond length is 1.33 Å. The C(22)-C(26) bond length is 1.39 Å. In the twenty-second C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(17) atom. The C(23)-H(17) 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(18) atom. The C(24)-C(25) bond length is 1.34 Å. The C(24)-H(18) bond length is 0.93 Å. In the twenty-fourth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one N(6), and one H(19) atom. The C(25)-N(6) bond length is 1.33 Å. The C(25)-H(19) bond length is 0.93 Å. In the twenty-fifth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(6), and one H(20) atom. The C(26)-N(6) bond length is 1.32 Å. The C(26)-H(20) 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(1), and one C(2) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(18) and one C(19) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(18) and one C(21) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(2), one C(25), and one C(26) atom. There are eighteen 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(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(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) 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(12) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(13,14) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(1) and one C(10) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1), one C(17), and one C(18) atom. Linkers: 1 [Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH][C]=[N].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#[C].[C]/[C]=N/C(=[N])[S]([C])[Ag]([N])[N].[C]=[C]/[C]=[C]/C[S].[C]N=[C].[C]S[Ag]([N])[N].[C][N].[C][N].[C][N]C=[C].[C][N][C].[C][N][C]=[N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Ag].[N][Ag].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S] ,1 [Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[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].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#[C].[C]#[C].[C]C(=[CH])[N].[C]C=[CH].[C][C].[C][C].[C][C].[C][C]=[N].[C][C]N=[C].[C][N].[C][N].[C][N][CH].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Ag].[N][Ag].[N][Ag][N].[N][Ag][N].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]. Metal clusters: 2 [Ag]. The MOF has largest included sphere 5.07 A, density 1.46 g/cm3, surface area 4232.93 m2/g, accessible volume 0.26 cm3/g |
ZARZAV_clean | (CH)8ZnC12N2H4(OF)4 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight isobutylene molecules and four ZnC12N2H4(OF)4 clusters. In each ZnC12N2H4(OF)4 cluster, Zn(1) is bonded in a distorted trigonal pyramidal geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-N(2) bond length is 2.04 Å. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(3) 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(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 1.28 Å. The C(1)-O(2) bond length is 1.23 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 1.39 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one F(1) atom. The C(3)-F(1) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(2) and one F(2) atom. The C(4)-F(2) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(7) and one F(3) atom. The C(5)-C(7) bond length is 1.38 Å. The C(5)-F(3) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(7) and one F(4) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-F(4) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.52 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), 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 1.23 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,2) atom. The C(9)-N(1) bond length is 1.34 Å. The C(9)-H(1,2) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,2) atom. The C(10)-N(1) bond length is 1.34 Å. The C(10)-H(1,2) 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(2) and one H(11) atom. The C(19)-N(2) bond length is 1.34 Å. The C(19)-H(11) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(12) atom. The C(20)-N(2) bond length is 1.34 Å. The C(20)-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 Zn(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 Zn(1), one C(19), and one C(20) 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(9) atom. In the second H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the third 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(1) is bonded in a water-like geometry to one Zn(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(3) is bonded in a water-like geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(3) 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(5) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one C(6) atom. Linkers: 4 c1cc(CCc2ccncc2)ccn1 ,4 [O]C(=O)c1c(F)c(F)c(C([O])=O)c(F)c1F. Metal clusters: 4 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 5.22 A, density 1.32 g/cm3, surface area 4489.39 m2/g, accessible volume 0.26 cm3/g |
WEGJUP_clean | Al2P3O12 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(11), one O(2), one O(3), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(1)-O(11) bond length is 1.72 Å. The Al(1)-O(2) bond length is 1.72 Å. The Al(1)-O(3) bond length is 1.70 Å. The Al(1)-O(9) bond length is 1.72 Å. In the second Al site, Al(2) is bonded to one O(10), one O(4), one O(5), and one O(6) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(10) bond length is 1.72 Å. The Al(2)-O(4) bond length is 1.72 Å. The Al(2)-O(5) bond length is 1.74 Å. The Al(2)-O(6) bond length is 1.70 Å. There are three 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 Al(2)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.49 Å. The P(2)-O(9) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and a cornercorner with one Al(2)O4 tetrahedra. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.47 Å. The P(3)-O(8) bond length is 1.51 Å. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a single-bond geometry to one P(2) atom. In the second O site, O(8) is bonded in a single-bond geometry to one P(3) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the fifth O site, O(11) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the sixth O site, O(12) is bonded in a single-bond geometry to one P(3) atom. In the seventh O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the eleventh O site, O(5) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the twelfth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. Linkers: 54 [O]P([O])([O])=O. Metal clusters: 36 [Al]. The MOF has largest included sphere 5.54 A, density 1.24 g/cm3, surface area 3447.47 m2/g, accessible volume 0.44 cm3/g |
ZUTBIB_clean | Ga3(PO4)3F crystallizes in the triclinic P-1 space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2), one O(4), one O(5), one O(9), and two equivalent F(1) atoms to form GaO4F2 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Ga(1)O4F2 octahedra. The Ga(1)-O(2) bond length is 1.95 Å. The Ga(1)-O(4) bond length is 1.93 Å. The Ga(1)-O(5) bond length is 1.89 Å. The Ga(1)-O(9) bond length is 1.91 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga(1)-F(1) bond length. In the second Ga site, Ga(2) is bonded to one O(10), one O(3), one O(6), and one O(7) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.80 Å. The Ga(2)-O(3) bond length is 1.82 Å. The Ga(2)-O(6) bond length is 1.82 Å. The Ga(2)-O(7) bond length is 1.81 Å. In the third Ga site, Ga(3) is bonded to one O(1), one O(11), one O(12), and one O(8) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(3)-O(1) bond length is 1.81 Å. The Ga(3)-O(11) bond length is 1.80 Å. The Ga(3)-O(12) bond length is 1.82 Å. The Ga(3)-O(8) bond length is 1.80 Å. There are three 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 corners with two equivalent Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and a cornercorner with one Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.56 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 Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4 tetrahedra, and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) 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 Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and corners with two equivalent Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.50 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(3) atom. F(1) is bonded in a water-like geometry to two equivalent Ga(1) atoms. Linkers: 6 [O]P([O])([O])=O. Metal clusters: 6 [Ga]. The MOF has largest included sphere 5.89 A, density 2.16 g/cm3, surface area 2072.43 m2/g, accessible volume 0.20 cm3/g |
GUPBOJ03_clean | CdC9N4H12 crystallizes in the cubic Im-3m space group. Cd(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cd(1)-N(1) bond lengths are 2.17 Å. Both Cd(1)-N(2) bond lengths are 2.13 Å. There are six inequivalent C sites. In the first C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5) and two equivalent N(1) atoms. The C(4)-C(5) bond length is 1.53 Å. Both C(4)-N(1) bond lengths are 1.34 Å. In the second C site, C(5) is bonded in a 6-coordinate geometry to one C(4), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. Both C(5)-H(4) bond lengths are 0.98 Å. Both C(5)-H(5) bond lengths are 0.98 Å. Both C(5)-H(6) bond lengths are 0.98 Å. In the third 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 1.36 Å. The C(1)-H(1) bond length is 0.95 Å. In the fourth C site, C(2) is bonded in a 2-coordinate geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.52 Å. The C(2)-H(2) bond length is 0.95 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 1.51 Å. The C(3)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to two equivalent N(2) atoms. Both C(6)-N(2) bond lengths are 1.35 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Cd(1), one C(2), one C(3), and one C(6) atom. 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(5) 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(5) atom. Linkers: 19 C.[C]1=NC=C[N]1.[H].[H] ,19 C.[C]1=N[CH]C=N1.[H].[H] ,10 C.[C]1N=CC=N1.[H].[H] ,48 [C]1[N@]2[C@@H]3[C@H]2[C@H]2[C@@H]3[N@]12. Metal clusters: 48 [Cd]. The MOF has largest included sphere 20.80 A, density 0.81 g/cm3, surface area 3862.44 m2/g, accessible volume 0.86 cm3/g |
GAMXAV_clean | Cu3C36H16(NO2)4 crystallizes in the tetragonal I4/m 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(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 2.02 Å. The Cu(1)-O(2) bond length is 1.90 Å. The Cu(1)-O(3) bond length is 1.84 Å. The Cu(1)-O(4) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(2)-N(1) bond lengths are 2.07 Å. Both Cu(2)-N(2) bond lengths are 2.05 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.33 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.48 Å. The C(2)-O(3) bond length is 1.24 Å. The C(2)-O(4) bond length is 1.44 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(8) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(8) bond length is 1.44 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(1) atom. The C(4)-C(5) bond length is 1.40 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(2), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-H(2) bond length is 0.95 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 1.37 Å. The C(7)-C(9) bond length is 1.50 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), 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 trigonal planar geometry to one C(10), one C(11), and one C(7) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(11) bond length is 1.42 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one N(2) atom. The C(10)-C(13) bond length is 1.45 Å. The C(10)-N(2) bond length is 1.42 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(9), and one N(1) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-N(1) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(16), and one H(4) atom. The C(12)-C(16) bond length is 1.38 Å. The C(12)-H(4) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(13)-H(5) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(2) atom. The C(14)-C(17) bond length is 1.44 Å. The C(14)-C(19) bond length is 1.44 Å. The C(14)-N(2) bond length is 1.41 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one N(1) atom. The C(15)-C(16) bond length is 1.44 Å. The C(15)-C(18) bond length is 1.40 Å. The C(15)-N(1) bond length is 1.30 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(12), one C(15), and one H(6) atom. The C(16)-H(6) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(17)-H(7) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to two equivalent C(15) and one H(8) atom. The C(18)-H(8) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a single-bond geometry to two equivalent C(14) and one H(9) atom. The C(19)-H(9) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(15) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(14) atom. There are nine 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. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) 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(7) is bonded in a single-bond geometry to one C(17) 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(19) atom. There are four 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. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 2 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Cu@@]24n5c1ccc5C=C1[N]2=C(C=C1)C(=c1n4c(=C3)cc1)c1cc(cc(c1)C(=O)[O])C(=O)[O])C(=O)[O] ,2 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Cu@]24n5c1ccc5C=C1[N]2=C(C=C1)C(=c1n4c(=C3)cc1)c1cc(cc(c1)C(=O)[O])C(=O)[O])C(=O)[O]. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: ssb. The MOF has largest included sphere 12.83 A, density 0.87 g/cm3, surface area 3627.12 m2/g, accessible volume 0.70 cm3/g |
QIRBUQ_clean | CdC10H4(NO2)2(C6H11)2 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixteen C6H11 clusters inside a CdC10H4(NO2)2 framework. In each C6H11 cluster, there are twelve inequivalent C sites. In the first C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(2) atom. The C(8)-C(9) bond length is 1.31 Å. The C(8)-H(2) bond length is 0.93 Å. In the second C site, C(9) is bonded in a 5-coordinate geometry to one C(10), one C(12), one C(17), one C(18), and one C(8) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-C(12) bond length is 1.52 Å. The C(9)-C(17) bond length is 1.45 Å. The C(9)-C(18) bond length is 1.25 Å. In the third C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(3) atom. The C(10)-H(3) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a 7-coordinate geometry to one C(13), one C(14), one C(15), one C(20), one C(21), one C(22), and one C(9) atom. The C(12)-C(13) bond length is 1.47 Å. The C(12)-C(14) bond length is 1.47 Å. The C(12)-C(15) bond length is 1.47 Å. The C(12)-C(20) bond length is 1.47 Å. The C(12)-C(21) bond length is 1.47 Å. The C(12)-C(22) bond length is 1.47 Å. In the fifth C site, C(13) is bonded in a trigonal non-coplanar geometry to one C(12), one H(5), one H(6), and one H(7) atom. The C(13)-H(5) bond length is 0.96 Å. The C(13)-H(6) bond length is 0.96 Å. The C(13)-H(7) bond length is 0.96 Å. In the sixth C site, C(14) is bonded in a 3-coordinate geometry to one C(12), one H(10), one H(24), one H(8), and one H(9) atom. The C(14)-H(10) bond length is 0.96 Å. The C(14)-H(24) bond length is 1.10 Å. The C(14)-H(8) bond length is 0.96 Å. The C(14)-H(9) bond length is 0.96 Å. In the seventh C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(12), one H(11), one H(12), and one H(13) atom. The C(15)-H(11) bond length is 0.96 Å. The C(15)-H(12) bond length is 0.96 Å. The C(15)-H(13) bond length is 0.96 Å. In the eighth C site, C(17) is bonded in a distorted single-bond geometry to one C(9) and one H(15) atom. The C(17)-H(15) bond length is 0.93 Å. In the ninth C site, C(18) is bonded in a distorted single-bond geometry to one C(9) and one H(16) atom. The C(18)-H(16) bond length is 0.93 Å. In the tenth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(12), one H(18), one H(19), and one H(20) atom. The C(20)-H(18) bond length is 0.96 Å. The C(20)-H(19) bond length is 0.96 Å. The C(20)-H(20) bond length is 0.96 Å. In the eleventh C site, C(21) is bonded in a distorted trigonal non-coplanar geometry to one C(12), one H(21), one H(22), and one H(23) atom. The C(21)-H(21) bond length is 0.96 Å. The C(21)-H(22) bond length is 0.96 Å. The C(21)-H(23) bond length is 0.96 Å. In the twelfth C site, C(22) is bonded in a distorted tetrahedral geometry to one C(12), one H(24), one H(25), one H(26), and one H(9) atom. The C(22)-H(24) bond length is 0.96 Å. The C(22)-H(25) bond length is 0.96 Å. The C(22)-H(26) bond length is 0.96 Å. The C(22)-H(9) bond length is 1.00 Å. There are twenty-two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(5) is bonded in a distorted water-like geometry to one C(13) and one H(20) atom. The H(5)-H(20) bond length is 0.36 Å. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(7) is bonded in a 2-coordinate geometry to one C(13) and one H(21) atom. The H(7)-H(21) bond length is 0.47 Å. In the sixth H site, H(8) is bonded in a distorted single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a 2-coordinate geometry to one C(14), one C(22), and one H(24) atom. The H(9)-H(24) bond length is 0.87 Å. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(14) and one H(24) atom. The H(10)-H(24) bond length is 1.07 Å. In the ninth H site, H(11) is bonded in a water-like geometry to one C(15) and one H(26) atom. The H(11)-H(26) bond length is 0.47 Å. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(15) 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) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(20) atom. In the sixteenth H site, H(20) is bonded in a distorted water-like geometry to one C(20) and one H(5) atom. In the seventeenth H site, H(21) is bonded in a water-like geometry to one C(21) and one H(7) atom. In the eighteenth H site, H(22) is bonded in a distorted single-bond geometry to one C(21) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(21) atom. In the twentieth H site, H(24) is bonded in a 4-coordinate geometry to one C(14), one C(22), one H(10), and one H(9) atom. In the twenty-first H site, H(25) is bonded in a single-bond geometry to one C(22) atom. In the twenty-second H site, H(26) is bonded in a 2-coordinate geometry to one C(22) and one H(11) atom. In the CdC10H4(NO2)2 framework, Cd(1) is bonded in a distorted pentagonal planar geometry to one N(1), one N(2), one O(1), and two equivalent O(4) atoms. The Cd(1)-N(1) bond length is 2.21 Å. The Cd(1)-N(2) bond length is 2.26 Å. The Cd(1)-O(1) bond length is 2.46 Å. There is one shorter (2.32 Å) and one longer (2.37 Å) Cd(1)-O(4) bond length. There are ten 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 1.23 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(2)-C(4) bond length is 1.47 Å. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-N(1) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(2), one C(3), and one N(2) atom. The C(4)-N(2) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(5)-C(6) bond length is 1.47 Å. The C(5)-N(1) bond length is 1.35 Å. The C(5)-N(2) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a 5-coordinate geometry to one C(11), one C(16), one C(19), one C(5), and one C(7) atom. The C(6)-C(11) bond length is 1.42 Å. The C(6)-C(16) bond length is 1.45 Å. The C(6)-C(19) bond length is 1.34 Å. The C(6)-C(7) bond length is 1.32 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(7)-H(1) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(11)-H(4) bond length is 0.93 Å. In the ninth C site, C(16) is bonded in a distorted single-bond geometry to one C(6) and one H(14) atom. The C(16)-H(14) bond length is 0.93 Å. In the tenth C site, C(19) is bonded in a distorted single-bond geometry to one C(6) and one H(17) atom. The C(19)-H(17) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a 3-coordinate geometry to one Cd(1), one C(4), and one C(5) atom. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(5) atom. There are four 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(4) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(19) 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 single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one C(2) atom. Linkers: 2 CC.CC.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[C].[O]C(=O)[C]1N=[C]N=C1C([O])=O ,3 CC.CC.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[C].[O]C(=O)C1=N[C]N=C1C([O])=O ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[CH3].[CH3].[CH3].[CH3].[CH3].[C]C.[O]C(=O)C1=C(C([O])=O)N=[C][N]1 ,4 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[CH3].[CH3].[CH3].[CH3].[CH3].[CH3].[C].[O]C(=O)C1=C(C([O])=O)N=[C][N]1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[CH3].[CH3].[CH3].[C]C.[O]C(=O)[C]1N=[C]N=C1C([O])=O ,2 C[C]C.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[CH3].[CH3].[CH3].[CH3].[O]C(=O)C1=C(C([O])=O)N=[C][N]1 ,1 C[C]C.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[CH3].[CH3].[O]C(=O)C1=N[C]N=C1C([O])=O ,1 CC.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[CH3].[CH3].[CH3].[CH3].[C].[O]C(=O)[C]1N=[C]N=C1C([O])=O ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[CH3].[CH3].[CH3].[CH3].[C].[O]C(=O)[C]1N=[C]N=C1C([O])=O. Metal clusters: 16 [Cd]. The MOF has largest included sphere 4.95 A, density 1.67 g/cm3, surface area 3385.35 m2/g, accessible volume 0.22 cm3/g |
AVEQID_clean | Zn2C22NH10O8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(6), and one O(7) atom. The Zn(1)-O(1) bond length is 1.91 Å. The Zn(1)-O(4) bond length is 1.92 Å. The Zn(1)-O(6) bond length is 1.95 Å. The Zn(1)-O(7) bond length is 1.93 Å. In the second Zn site, Zn(2) is bonded in a distorted T-shaped geometry to one O(2), one O(3), and one O(5) atom. The Zn(2)-O(2) bond length is 2.04 Å. The Zn(2)-O(3) bond length is 2.10 Å. The Zn(2)-O(5) bond length is 2.07 Å. There are twenty-two 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 1.49 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 1.40 Å. The C(2)-C(7) bond length is 1.37 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 1.38 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(9) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(9) bond length is 1.50 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 1.40 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(8) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-C(8) bond length is 1.50 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 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(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 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(4) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(14) bond length is 1.42 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 1.40 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(11), and one C(12) atom. The C(11)-C(11) bond length is 1.48 Å. The C(11)-C(12) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted 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 C(15) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(15) bond length is 1.50 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 N(1) atom. The C(14)-N(1) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(20) bond length is 1.39 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(6) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(6) bond length is 0.93 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(21) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(21) bond length is 1.51 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 H(7) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(22) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(22) bond length is 1.49 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(15), one C(19), and one H(8) atom. The C(20)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(7), and one O(8) atom. The C(21)-O(7) bond length is 1.27 Å. The C(21)-O(8) bond length is 1.24 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(5), and one O(6) atom. The C(22)-O(5) bond length is 1.23 Å. The C(22)-O(6) bond length is 1.27 Å. N(1) is bonded in a trigonal planar geometry to one C(14) and two equivalent H(9,10) atoms. Both N(1)-H(9,10) bond lengths are 0.86 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(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(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(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(9,10) is bonded in a single-bond geometry to one N(1) 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(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(22) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(22) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(21) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(21) atom. Linkers: 2 Nc1c(-c2cc([C][O])cc(C([O])=O)c2)cc(-c2cc(-c3cc(C([O])=O)cc(C([O])=O)c3)c(N)c(-c3cc(C([O])=O)cc(C([O])=O)c3)c2)cc1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Zn]12O[C]O[Zn](O[C]O1)O[C]O2. The MOF has largest included sphere 7.58 A, density 0.80 g/cm3, surface area 3918.40 m2/g, accessible volume 0.80 cm3/g |
PIBGAK_clean | EuC17H12O4 crystallizes in the orthorhombic Pnna space group. Eu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Eu(1)-O(1) bond lengths are 2.34 Å. Both Eu(1)-O(2) bond lengths are 2.30 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(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 1.20 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 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(1) atom. The C(3)-C(7) bond length is 1.38 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(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 distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.40 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(5), one C(6), and one C(7) atom. The C(6)-C(6) bond length is 1.47 Å. The C(6)-C(7) bond length is 1.33 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(9) atom. The C(7)-C(9) bond length is 1.55 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(9), one H(4), one H(5), and one H(6) atom. The C(8)-C(9) bond length is 1.52 Å. 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 tetrahedral geometry to two equivalent C(7) and two equivalent C(8) atoms. 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(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(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to one Eu(1) and one C(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(1) atom. Linkers: 4 CC1(C)c2cc(C([O])=O)ccc2-c2ccc(C([O])=O)cc21. Metal clusters: 4 [Eu]. RCSR code: pts. The MOF has largest included sphere 6.09 A, density 1.08 g/cm3, surface area 3742.64 m2/g, accessible volume 0.49 cm3/g |
QIWPET_clean | Mg5H6(C10O9)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(6), one O(7), one O(8), and one O(9) atom to form distorted MgO5 square pyramids that share a cornercorner with one Mg(3)O6 octahedra and corners with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 62°. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(6) bond length is 2.05 Å. The Mg(1)-O(7) bond length is 2.17 Å. The Mg(1)-O(8) bond length is 2.26 Å. The Mg(1)-O(9) bond length is 2.02 Å. In the second Mg site, Mg(2) is bonded to one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form MgO5 square pyramids that share corners with two equivalent Mg(1)O5 square pyramids and an edgeedge with one Mg(3)O6 octahedra. The Mg(2)-O(2) bond length is 2.06 Å. The Mg(2)-O(4) bond length is 2.04 Å. The Mg(2)-O(5) bond length is 2.13 Å. The Mg(2)-O(8) bond length is 2.06 Å. The Mg(2)-O(9) bond length is 2.09 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. Both Mg(3)-O(3) bond lengths are 2.05 Å. Both Mg(3)-O(5) bond lengths are 2.13 Å. Both Mg(3)-O(9) bond lengths are 2.08 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(2), one O(1), and one O(2) 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(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 1.39 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(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 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(2), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.51 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 1.25 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(6)-C(7) bond length is 1.51 Å. The C(6)-O(5) bond length is 1.26 Å. The C(6)-O(6) bond length is 1.24 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 1.39 Å. The C(7)-C(9) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(7), 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 ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(8) atom. The C(9)-C(10) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.24 Å. The C(10)-O(8) bond length is 1.27 Å. There are three 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 0.98 Å. 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. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mg(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mg(3), and one C(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(10) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(2), one Mg(3), and one H(1) atom to form distorted corner-sharing OMg3H tetrahedra. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 5 [Mg]. The MOF has largest included sphere 6.88 A, density 1.18 g/cm3, surface area 3326.44 m2/g, accessible volume 0.41 cm3/g |
VUQKAU02_clean | MnH4(C2O)4(C3H2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six 2,3-dimethyl-1,3-butadiene molecules and two MnH4(C2O)4 clusters. In each MnH4(C2O)4 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.13 Å. The Mn(1)-O(5) bond length is 2.23 Å. The Mn(1)-O(6) bond length is 2.28 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both Mn(2)-O(2) bond lengths are 2.20 Å. Both Mn(2)-O(4) bond lengths are 2.20 Å. Both Mn(2)-O(6) bond lengths are 2.18 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(6) atom. The C(1)-C(13) bond length is 1.52 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 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(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 0.95 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(6) bond length is 0.95 Å. In the fifth 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 1.39 Å. The C(10)-C(14) bond length is 1.52 Å. In the sixth 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 seventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(13)-O(1) bond length is 1.26 Å. The C(13)-O(2) bond length is 1.25 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.26 Å. The C(14)-O(4) bond length is 1.25 Å. In the ninth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(21) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(20) bond length is 1.38 Å. The C(15)-C(21) bond length is 1.49 Å. In the tenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(9) atom. The C(16)-H(9) bond length is 0.95 Å. In the eleventh C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(20)-H(12) bond length is 0.95 Å. In the twelfth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(21)-O(5) bond length is 1.25 Å. The C(21)-O(6) bond length is 1.28 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(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(20) 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. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one C(13) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(13) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(14) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mn(1) and one C(21) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(21) atom. Linkers: 8 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [C]1O[Mn]2O[C]O[Mn]34(O1)(O[C]O2)O[C]O[Mn](O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 4.89 A, density 1.03 g/cm3, surface area 4446.25 m2/g, accessible volume 0.45 cm3/g |
WEMNEJ_clean | Zn3C25N19H25SO4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a T-shaped geometry to one N(1), one N(13), and one O(1) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(13) bond length is 2.06 Å. The Zn(1)-O(1) bond length is 2.17 Å. In the second Zn site, Zn(2) is bonded in a T-shaped geometry to one N(10), one N(7), and one O(3) atom. The Zn(2)-N(10) bond length is 2.06 Å. The Zn(2)-N(7) bond length is 2.09 Å. The Zn(2)-O(3) bond length is 2.10 Å. In the third Zn site, Zn(3) is bonded in a T-shaped geometry to one N(18), one N(4), and one O(2) atom. The Zn(3)-N(18) bond length is 2.08 Å. The Zn(3)-N(4) bond length is 2.10 Å. The Zn(3)-O(2) bond length is 2.15 Å. There are twenty-five inequivalent C sites. In the first C site, C(17) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(15) atom. The C(17)-N(7) bond length is 1.34 Å. The C(17)-N(9) bond length is 1.29 Å. The C(17)-H(15) bond length is 0.93 Å. In the second C site, C(18) is bonded in a 3-coordinate geometry to one C(13), one N(11), one H(16), and one H(17) atom. The C(18)-C(13) bond length is 1.51 Å. The C(18)-N(11) bond length is 1.46 Å. The C(18)-H(16) bond length is 0.97 Å. The C(18)-H(17) bond length is 0.97 Å. In the third C site, C(19) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(18) atom. The C(19)-N(10) bond length is 1.31 Å. The C(19)-N(11) bond length is 1.30 Å. The C(19)-H(18) bond length is 0.93 Å. In the fourth C site, C(20) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(19) atom. The C(20)-N(10) bond length is 1.35 Å. The C(20)-N(12) bond length is 1.30 Å. The C(20)-H(19) bond length is 0.93 Å. In the fifth C site, C(21) is bonded in a 3-coordinate geometry to one C(14); one N(14); and two equivalent H(20,21) atoms. The C(21)-C(14) bond length is 1.48 Å. The C(21)-N(14) bond length is 1.46 Å. Both C(21)-H(20,21) bond lengths are 0.97 Å. In the sixth C site, C(22) is bonded in a trigonal planar geometry to one N(13), one N(14), and one H(22) atom. The C(22)-N(13) bond length is 1.30 Å. The C(22)-N(14) bond length is 1.30 Å. The C(22)-H(22) bond length is 0.93 Å. In the seventh C site, C(23) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(23) atom. The C(23)-N(13) bond length is 1.35 Å. The C(23)-N(15) bond length is 1.29 Å. The C(23)-H(23) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a 4-coordinate geometry to one C(25), one N(17), one N(18), and one H(24) atom. The C(24)-C(25) bond length is 1.49 Å. The C(24)-N(17) bond length is 1.30 Å. The C(24)-N(18) bond length is 1.42 Å. The C(24)-H(24) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a 4-coordinate geometry to one C(24), one N(18), one N(19), and one H(25) atom. The C(25)-N(18) bond length is 1.51 Å. The C(25)-N(19) bond length is 1.32 Å. The C(25)-H(25) bond length is 0.93 Å. In the tenth C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(3) bond length is 1.36 Å. The C(1)-C(4) bond length is 1.51 Å. In the eleventh 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 1.40 Å. The C(2)-C(7) bond length is 1.51 Å. In the twelfth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(9) atom. The C(3)-C(9) bond length is 1.53 Å. In the thirteenth C site, C(4) is bonded in a 3-coordinate geometry to one C(1); one N(2); and two equivalent H(1,2) atoms. The C(4)-N(2) bond length is 1.49 Å. Both C(4)-H(1,2) bond lengths are 0.97 Å. In the fourteenth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(5)-N(1) bond length is 1.29 Å. The C(5)-N(2) bond length is 1.31 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifteenth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(4) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-N(3) bond length is 1.31 Å. The C(6)-H(4) bond length is 0.93 Å. In the sixteenth C site, C(7) is bonded in a 3-coordinate geometry to one C(2); one N(16); and two equivalent H(5,6) atoms. The C(7)-N(16) bond length is 1.46 Å. Both C(7)-H(5,6) bond lengths are 0.97 Å. In the seventeenth C site, C(8) is bonded in a trigonal planar geometry to one N(16), one N(18), and one H(7) atom. The C(8)-N(16) bond length is 1.30 Å. The C(8)-N(18) bond length is 1.26 Å. The C(8)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(9) is bonded in a 3-coordinate geometry to one C(3), one N(5), one H(8), and one H(9) atom. The C(9)-N(5) bond length is 1.46 Å. The C(9)-H(8) bond length is 0.97 Å. The C(9)-H(9) bond length is 0.97 Å. In the nineteenth C site, C(10) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(10) atom. The C(10)-N(4) bond length is 1.29 Å. The C(10)-N(5) bond length is 1.32 Å. The C(10)-H(10) bond length is 0.93 Å. In the twentieth C site, C(11) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(11) atom. The C(11)-N(4) bond length is 1.35 Å. The C(11)-N(6) bond length is 1.30 Å. The C(11)-H(11) bond length is 0.93 Å. In the twenty-first 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 1.40 Å. The C(12)-C(14) bond length is 1.40 Å. The C(12)-C(15) bond length is 1.55 Å. In the twenty-second C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.41 Å. In the twenty-third C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(21) atom. In the twenty-fourth C site, C(15) is bonded in a 3-coordinate geometry to one C(12); one N(8); and two equivalent H(12,13) atoms. The C(15)-N(8) bond length is 1.46 Å. Both C(15)-H(12,13) bond lengths are 0.97 Å. In the twenty-fifth C site, C(16) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(14) atom. The C(16)-N(7) bond length is 1.31 Å. The C(16)-N(8) bond length is 1.29 Å. The C(16)-H(14) bond length is 0.93 Å. There are nineteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(5), and one C(6) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one C(4), one C(5), and one N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(6) and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(10), and one C(11) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one C(10), one C(9), 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 distorted water-like geometry to one C(11) and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(16), and one C(17) atom. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one C(15), one C(16), and one N(9) atom. The N(8)-N(9) bond length is 1.35 Å. In the ninth N site, N(9) is bonded in a distorted water-like geometry to one C(17) and one N(8) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(19), and one C(20) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one C(18), one C(19), and one N(12) atom. The N(11)-N(12) bond length is 1.34 Å. In the twelfth N site, N(12) is bonded in a water-like geometry to one C(20) and one N(11) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(22), and one C(23) atom. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one C(21), one C(22), and one N(15) atom. The N(14)-N(15) bond length is 1.34 Å. In the fifteenth N site, N(15) is bonded in a distorted water-like geometry to one C(23) and one N(14) atom. In the sixteenth N site, N(16) is bonded in a 4-coordinate geometry to one C(7), one C(8), one N(17), and one N(19) atom. The N(16)-N(17) bond length is 1.37 Å. The N(16)-N(19) bond length is 1.44 Å. In the seventeenth N site, N(17) is bonded in a 1-coordinate geometry to one C(24) and one N(16) atom. In the eighteenth N site, N(18) is bonded in a 4-coordinate geometry to one Zn(3), one C(24), one C(25), and one C(8) atom. In the nineteenth N site, N(19) is bonded in a distorted single-bond geometry to one C(25) and one N(16) atom. There are twenty-one inequivalent H sites. In the first H site, H(1,2) 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(5) 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(7) 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. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(11) 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(14) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(20,21) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(25) is bonded in a single-bond geometry to one C(25) atom. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.49 Å. The S(1)-O(4) bond length is 1.42 Å. There are four 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 S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. Linkers: 3 [CH]1N=C[N]N1Cc1c(CN2[CH]N=C[N]2)c(CN2[CH]N=C[N]2)c(Cn2cncn2)c(CN2[CH]N=C[N]2)c1CN1[CH]N=C[N]1 ,1 [c]1ncn(Cc2c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c2Cn2cncn2)n1 ,1 n1cnn(c1)Cc1c(CN2[N]C=N[CH]2)c(C[N@]23[CH][N@@]4[C@@H]5[N@]2[N@]3[C@H]45)c(c(c1C[N@]12[CH][N@@]3[C@@H]4[N@]1[N@]2[C@H]34)Cn1ncnc1)CN1N=[C]N=C1 ,1 C1=N[CH]N([N]1)Cc1c(C[N@]23[CH][N@@]4[C@@H]5[N@]2[N@]3[C@H]45)c(CN2[CH]N=C[N]2)c(c(c1Cn1cncn1)C[N@]12[CH][N@@]3[C@@H]4[N@]1[N@]2[C@H]34)Cn1cncn1 ,1 N1=C[N]N([CH]1)Cc1c(C[N@]23[CH][N@@]4[C@@H]5[N@]2[N@]3[C@H]45)c(CN2[N]C=N[CH]2)c(c(c1CN1[N]C=N[CH]1)C[N@]12[CH][N@@]3[C@@H]4[N@]1[N@]2[C@H]34)CN1[N]C=N[CH]1 ,1 [c]1ncn(Cc2c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c2CN2[CH]N=C[N]2)n1 ,1 C1=N[CH]N([N]1)Cc1c(CN2C=N[C]=N2)c(C[N@]23[CH][N@@]4[C@@H]5[N@]2[N@]3[C@H]45)c(c(c1C[N@]12[CH][N@@]3[C@@H]4[N@]1[N@]2[C@H]34)CN1[CH]N=C[N]1)Cn1cncn1. Metal clusters: 4 [O]S(O[Zn])(O[Zn])O[Zn]. The MOF has largest included sphere 3.93 A, density 1.54 g/cm3, surface area 3993.27 m2/g, accessible volume 0.21 cm3/g |
PENNUT_clean | Zn3C21N2H13O13(CH)3CH2C2OC4H2O is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six 02329_fluka molecules, two 02329_fluka molecules, two dimethyl ether molecules, two furan molecules, and two Zn3C21N2H13O13 clusters. In each Zn3C21N2H13O13 cluster, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form ZnO6 octahedra that share a cornercorner with one Zn(3)NO4 square pyramid and a cornercorner with one Zn(2)NO3 tetrahedra. The Zn(1)-O(1) bond length is 2.04 Å. The Zn(1)-O(12) bond length is 2.02 Å. The Zn(1)-O(14) bond length is 2.09 Å. The Zn(1)-O(4) bond length is 2.42 Å. The Zn(1)-O(7) bond length is 2.05 Å. The Zn(1)-O(9) bond length is 2.21 Å. In the second Zn site, Zn(2) is bonded to one N(2), one O(15), one O(4), and one O(6) atom to form distorted corner-sharing ZnNO3 tetrahedra. The corner-sharing octahedral tilt angles are 82°. The Zn(2)-N(2) bond length is 2.00 Å. The Zn(2)-O(15) bond length is 1.92 Å. The Zn(2)-O(4) bond length is 1.98 Å. The Zn(2)-O(6) bond length is 2.00 Å. In the third Zn site, Zn(3) is bonded to one N(1), one O(10), one O(11), one O(2), and one O(9) atom to form distorted corner-sharing ZnNO4 square pyramids. The corner-sharing octahedral tilt angles are 72°. The Zn(3)-N(1) bond length is 2.03 Å. The Zn(3)-O(10) bond length is 2.15 Å. The Zn(3)-O(11) bond length is 2.02 Å. The Zn(3)-O(2) bond length is 2.01 Å. The Zn(3)-O(9) bond length is 2.25 Å. There are twenty-one 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 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(6)-O(4) bond length is 1.29 Å. The C(6)-O(5) bond length is 1.23 Å. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(6), and one O(7) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-O(6) bond length is 1.26 Å. The C(7)-O(7) bond length is 1.26 Å. In the fourth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one O(8) atom. The C(8)-C(9) bond length is 1.35 Å. The C(8)-O(8) bond length is 1.38 Å. In the fifth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one O(8) atom. The C(11)-O(8) bond length is 1.38 Å. In the seventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(12)-O(10) bond length is 1.25 Å. The C(12)-O(9) bond length is 1.26 Å. In the eighth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(13)-O(11) bond length is 1.27 Å. The C(13)-O(12) bond length is 1.26 Å. In the ninth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(15) atom. The C(18)-O(14) bond length is 1.24 Å. The C(18)-O(15) bond length is 1.28 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(7) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-N(1) bond length is 1.36 Å. The C(19)-H(7) bond length is 0.93 Å. In the eleventh C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(8) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(8) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(23), and one C(24) atom. The C(21)-C(23) bond length is 1.38 Å. The C(21)-C(24) bond length is 1.50 Å. In the thirteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one N(1), and one H(9) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-N(1) bond length is 1.35 Å. The C(22)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(21), one C(22), and one H(10) atom. The C(23)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a water-like geometry to one C(21) and two equivalent H(11,12) atoms. Both C(24)-H(11,12) bond lengths are 0.97 Å. In the sixteenth C site, C(26) is bonded in a water-like geometry to one C(27) and two equivalent H(15,16) atoms. The C(26)-C(27) bond length is 1.50 Å. Both C(26)-H(15,16) bond lengths are 0.97 Å. In the seventeenth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(29) atom. The C(27)-C(28) bond length is 1.34 Å. The C(27)-C(29) bond length is 1.38 Å. In the eighteenth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(31), and one H(17) atom. The C(28)-C(31) bond length is 1.38 Å. The C(28)-H(17) bond length is 0.93 Å. In the nineteenth C site, C(29) is bonded in a single-bond geometry to one C(27), one C(30), and one H(18) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-H(18) bond length is 0.93 Å. In the twentieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one N(2), and one H(19) atom. The C(30)-N(2) bond length is 1.32 Å. The C(30)-H(19) bond length is 0.93 Å. In the twenty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(2), and one H(20) atom. The C(31)-N(2) bond length is 1.34 Å. The C(31)-H(20) 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(3), one C(19), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(30), and one C(31) atom. There are eleven inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(11,12) is bonded in a single-bond geometry to one C(24) atom. In the seventh H site, H(15,16) is bonded in a single-bond geometry to one C(26) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(31) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(2), and one C(6) atom. In the fourth O site, O(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(7) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(7) atom. In the seventh O site, O(8) is bonded in a water-like geometry to one C(11) and one C(8) atom. In the eighth O site, O(9) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(3), and one C(12) atom. In the ninth O site, O(10) is bonded in an L-shaped geometry to one Zn(3) and one C(12) atom. In the tenth O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(13) atom. In the eleventh O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(13) atom. In the twelfth O site, O(14) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(18) atom. In the thirteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(18) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)o1 ,2 c1cc(CCCc2ccncc2)ccn1. Metal clusters: 2 O=[C]O[Zn]1O[C]O[Zn]23(O[C]O[Zn](O[C]O2)O[C]O3)O[C]O1. RCSR code: hcb. The MOF has largest included sphere 5.52 A, density 1.35 g/cm3, surface area 3856.59 m2/g, accessible volume 0.35 cm3/g |
XAKZUF_clean | Mn3C25N8H15O9(CH)13(CH3)3CH2 is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eighty 02329_fluka molecules, sixteen 02329_fluka molecules, forty-eight 02329_fluka molecules, thirty-two isobutylene molecules, and eight Mn3C25N8H15O9 clusters. In each Mn3C25N8H15O9 cluster, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(7), one O(1), one O(3), and one O(8) atom. The Mn(1)-N(1) bond length is 1.94 Å. The Mn(1)-N(7) bond length is 2.26 Å. The Mn(1)-O(1) bond length is 1.86 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded in a distorted octahedral geometry to one N(2), one N(3), one N(5), one O(2), one O(4), and one O(6) atom. The Mn(2)-N(2) bond length is 2.26 Å. The Mn(2)-N(3) bond length is 1.94 Å. The Mn(2)-N(5) bond length is 2.29 Å. The Mn(2)-O(2) bond length is 1.97 Å. The Mn(2)-O(4) bond length is 1.86 Å. The Mn(2)-O(6) bond length is 1.94 Å. In the third Mn site, Mn(3) is bonded in a distorted octahedral geometry to one N(4), one N(6), one N(8), one O(5), one O(7), and one O(9) atom. The Mn(3)-N(4) bond length is 2.25 Å. The Mn(3)-N(6) bond length is 1.95 Å. The Mn(3)-N(8) bond length is 2.27 Å. The Mn(3)-O(5) bond length is 1.99 Å. The Mn(3)-O(7) bond length is 1.85 Å. The Mn(3)-O(9) bond length is 1.94 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one O(1) atom. The C(1)-C(6) bond length is 1.42 Å. The C(1)-O(1) bond length is 1.30 Å. In the second 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 1.38 Å. The C(3)-H(2) bond length is 0.95 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(4) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(4) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.46 Å. In the sixth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one O(2) atom. The C(7)-N(1) bond length is 1.32 Å. The C(7)-O(2) bond length is 1.29 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one O(3) atom. The C(8)-C(9) bond length is 1.51 Å. The C(8)-N(2) bond length is 1.29 Å. The C(8)-O(3) bond length is 1.30 Å. In the eighth C site, C(9) is bonded in a water-like geometry to one C(8), one H(5), and one H(6) atom. The C(9)-H(5) bond length is 0.99 Å. The C(9)-H(6) bond length is 0.99 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(16), and one O(4) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(16) bond length is 1.39 Å. The C(11)-O(4) bond length is 1.33 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(10) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(10) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(11) atom. The C(13)-H(11) bond length is 0.95 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(13) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(13) bond length is 0.95 Å. In the thirteenth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(17) atom. The C(16)-C(17) bond length is 1.47 Å. In the fourteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(3), and one O(5) atom. The C(17)-N(3) bond length is 1.33 Å. The C(17)-O(5) bond length is 1.28 Å. In the fifteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(19), one N(4), and one O(6) atom. The C(18)-C(19) bond length is 1.50 Å. The C(18)-N(4) bond length is 1.29 Å. The C(18)-O(6) bond length is 1.31 Å. In the sixteenth C site, C(19) is bonded in a water-like geometry to one C(18) and two equivalent H(14,15) atoms. Both C(19)-H(14,15) bond lengths are 0.99 Å. In the seventeenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(19) atom. The C(21)-N(5) bond length is 1.32 Å. The C(21)-H(19) bond length is 0.95 Å. In the eighteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(22) atom. The C(25)-N(5) bond length is 1.27 Å. The C(25)-H(22) bond length is 0.95 Å. In the nineteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(32) and one O(7) atom. The C(27)-C(32) bond length is 1.42 Å. The C(27)-O(7) bond length is 1.33 Å. In the twentieth C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(28) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(28) bond length is 0.95 Å. In the twenty-first C site, C(32) is bonded in a trigonal planar geometry to one C(27), one C(31), and one C(33) atom. The C(32)-C(33) bond length is 1.46 Å. In the twenty-second C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(34) atom. The C(37)-N(8) bond length is 1.32 Å. The C(37)-H(34) bond length is 0.95 Å. In the twenty-third C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(37) atom. The C(41)-N(8) bond length is 1.35 Å. The C(41)-H(37) bond length is 0.95 Å. In the twenty-fourth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(6), and one O(8) atom. The C(33)-N(6) bond length is 1.33 Å. The C(33)-O(8) bond length is 1.29 Å. In the twenty-fifth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(7) and one O(9) atom. The C(34)-N(7) bond length is 1.30 Å. The C(34)-O(9) bond length is 1.30 Å. There are eight inequivalent N sites. In the first N site, N(6) is bonded in a distorted trigonal planar geometry to one Mn(3), one C(33), and one N(7) atom. The N(6)-N(7) bond length is 1.41 Å. In the second N site, N(7) is bonded in a 3-coordinate geometry to one Mn(1), one C(34), and one N(6) atom. In the third N site, N(8) is bonded in a trigonal planar geometry to one Mn(3), one C(37), and one C(41) atom. In the fourth N site, N(1) is bonded in a 3-coordinate geometry to one Mn(1), one C(7), and one N(2) atom. The N(1)-N(2) bond length is 1.43 Å. In the fifth N site, N(2) is bonded in a 3-coordinate geometry to one Mn(2), one C(8), and one N(1) atom. In the sixth N site, N(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one C(17), and one N(4) atom. The N(3)-N(4) bond length is 1.41 Å. In the seventh N site, N(4) is bonded in a 3-coordinate geometry to one Mn(3), one C(18), and one N(3) atom. In the eighth N site, N(5) is bonded in a trigonal planar geometry to one Mn(2), one C(21), and one C(25) atom. There are fourteen inequivalent H sites. In the first H site, H(14,15) is bonded in a single-bond geometry to one C(19) 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(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(28) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(22) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(34) is bonded in a single-bond geometry to one C(37) atom. In the fourteenth H site, H(37) is bonded in a single-bond geometry to one C(41) atom. There are nine 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 bent 120 degrees geometry to one Mn(2) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(11) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(17) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(18) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(27) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(33) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(34) atom. Linkers: 48 CCC(=O)[N][N]C(=O)c1ccccc1[O] ,16 c1cc(CCc2ccncc2)ccn1. Metal clusters: 48 [Mn]. The MOF has largest included sphere 12.15 A, density 0.89 g/cm3, surface area 4679.84 m2/g, accessible volume 0.64 cm3/g |
UJUPUM_clean | Zn7H36(CN2)24 crystallizes in the cubic I-43d space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Zn(1)-N(1) bond lengths are 1.97 Å. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to three equivalent N(2) atoms. All Zn(2)-N(2) bond lengths are 2.00 Å. There are two 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(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.35 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1) and three equivalent H(1,2,3) atoms. All C(2)-H(1,2,3) bond lengths are 0.96 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(1), and one N(3) atom. The N(1)-N(3) bond length is 1.37 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(1), and one N(4) atom. The N(2)-N(4) bond length is 1.30 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one N(1) and one N(4) atom. The N(3)-N(4) bond length is 1.29 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(2) and one N(3) atom. H(1,2,3) is bonded in a single-bond geometry to one C(2) atom. Linkers: 46 CC1=NN=N[N]1 ,2 CC1=N[N]N=N1. Metal clusters: 28 [Zn]. The MOF has largest included sphere 6.78 A, density 0.86 g/cm3, surface area 4371.70 m2/g, accessible volume 0.80 cm3/g |
IDUTUW_clean | CsCdCO3Br2 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent Br(1), and four equivalent Br(2) atoms. The Cs(1)-O(2) bond length is 3.25 Å. There are a spread of Cs(1)-Br(1) bond distances ranging from 3.61-3.94 Å. There are two shorter (3.79 Å) and two longer (3.90 Å) Cs(1)-Br(2) bond lengths. Cd(1) is bonded to one O(2), two equivalent O(1), one Br(1), and two equivalent Br(2) atoms to form corner-sharing CdBr3O3 octahedra. The corner-sharing octahedral tilt angles are 72°. The Cd(1)-O(2) bond length is 2.40 Å. Both Cd(1)-O(1) bond lengths are 2.32 Å. The Cd(1)-Br(1) bond length is 2.63 Å. Both Cd(1)-Br(2) bond lengths are 2.73 Å. C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. Both C(1)-O(1) bond lengths are 1.25 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cs(1) and one Cd(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Cd(1) atom. In the second Br site, Br(2) is bonded in a distorted water-like geometry to four equivalent Cs(1) and two equivalent Cd(1) atoms. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 8 [Cs] ,8 [Cd]. The MOF has largest included sphere 4.96 A, density 3.26 g/cm3, surface area 2137.82 m2/g, accessible volume 0.11 cm3/g |
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