name
stringlengths 9
16
| description
stringlengths 419
314k
|
|---|---|
TAKVAF_clean | FeC8H4O5 crystallizes in the tetragonal I4_122 space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Fe(1)-O(1) bond lengths are 1.97 Å. Both Fe(1)-O(2) bond lengths are 1.98 Å. Both Fe(1)-O(3) bond lengths are 1.93 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(3) atoms. The C(4)-C(4) bond length is 1.49 Å. Both C(4)-C(3) bond lengths are 1.37 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(5)-C(2) bond lengths are 1.40 Å. The C(5)-H(3) bond length is 0.95 Å. In the third 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 1.46 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the fourth 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 1.44 Å. In the fifth 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)-H(1) bond length is 0.95 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one 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(5) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one H(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [Fe]. The MOF has largest included sphere 7.06 A, density 1.18 g/cm3, surface area 3150.92 m2/g, accessible volume 0.48 cm3/g |
RIGPEE_clean | CuH14(C5N)4 crystallizes in the monoclinic P2_1/c space group. The structure consists of a CuH14(C5N)4 framework. Cu(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The Cu(1)-N(1) bond length is 1.98 Å. The Cu(1)-N(2) bond length is 1.98 Å. The Cu(1)-N(3) bond length is 2.02 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.42 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 C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one N(4) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-N(4) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(5) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.48 Å. The C(8)-C(9) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.35 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(15), one C(9), and one N(4) atom. The C(10)-C(15) bond length is 1.51 Å. The C(10)-N(4) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(8) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(14) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(13)-N(3) bond length is 1.37 Å. The C(13)-H(8) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(11), one C(20), and one H(9) atom. The C(14)-C(20) bond length is 1.39 Å. The C(14)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(19) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-C(19) 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) and one H(10) atom. The C(16)-H(10) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(17)-N(2) bond length is 1.35 Å. The C(17)-H(11) 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(2), and one H(12) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-N(2) bond length is 1.34 Å. The C(18)-H(12) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(15), one C(18), and one H(13) atom. The C(19)-H(13) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(3), and one H(14) atom. The C(20)-N(3) bond length is 1.35 Å. The C(20)-H(14) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(17), and one C(18) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(20) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(10) and one C(6) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) 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(7) 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(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. Linkers: 2 c1cc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)ccn1. Metal clusters: 2 [Cu]. The MOF has largest included sphere 4.37 A, density 1.23 g/cm3, surface area 4941.97 m2/g, accessible volume 0.28 cm3/g |
BUXNIT_clean | CoC17N4H13CoC26H18(NO)4(CH)11CH3CHOC4H4OCH2CO is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of forty-four 02329_fluka molecules, four 2-methoxypropene molecules, four dimethyl ether molecules, four dimethyl ether molecules, four CoC17N4H13 clusters, and four CoC26H18(NO)4 clusters. In each CoC17N4H13 cluster, Co(1) is bonded in a water-like geometry to one N(1) and one N(6) atom. The Co(1)-N(1) bond length is 2.01 Å. The Co(1)-N(6) bond length is 2.02 Å. There are seventeen inequivalent C sites. In the first C site, C(44) is bonded in a distorted single-bond geometry to one C(24) and one N(6) atom. The C(44)-C(24) bond length is 1.40 Å. The C(44)-N(6) bond length is 1.39 Å. In the second C site, C(45) is bonded in a distorted single-bond geometry to one C(10) and one H(34) atom. The C(45)-C(10) bond length is 1.34 Å. The C(45)-H(34) bond length is 0.93 Å. In the third C site, C(55) is bonded in a distorted single-bond geometry to one C(24) and one H(43) atom. The C(55)-C(24) bond length is 1.36 Å. The C(55)-H(43) bond length is 0.93 Å. In the fourth C site, C(61) is bonded in a distorted single-bond geometry to one C(22) and one H(51) atom. The C(61)-C(22) bond length is 1.37 Å. The C(61)-H(51) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a 3-coordinate geometry to one C(10), one N(5), one H(7), and one H(8) atom. The C(8)-C(10) bond length is 1.52 Å. The C(8)-N(5) bond length is 1.46 Å. The C(8)-H(7) bond length is 0.97 Å. The C(8)-H(8) bond length is 0.97 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(38), one C(45), and one C(8) atom. The C(10)-C(38) bond length is 1.38 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(22), one C(26), and one N(1) atom. The C(12)-C(22) bond length is 1.39 Å. The C(12)-C(26) bond length is 1.37 Å. The C(12)-N(1) bond length is 1.41 Å. In the eighth C site, C(16) is bonded in a 3-coordinate geometry to one C(29); one N(2); and two equivalent H(10,11) atoms. The C(16)-C(29) bond length is 1.49 Å. The C(16)-N(2) bond length is 1.45 Å. Both C(16)-H(10,11) bond lengths are 0.97 Å. In the ninth C site, C(19) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(13) atom. The C(19)-N(1) bond length is 1.30 Å. The C(19)-N(2) bond length is 1.38 Å. The C(19)-H(13) bond length is 0.93 Å. In the tenth C site, C(20) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(14) atom. The C(20)-N(5) bond length is 1.33 Å. The C(20)-N(6) bond length is 1.31 Å. The C(20)-H(14) bond length is 0.93 Å. In the eleventh C site, C(22) is bonded in a distorted single-bond geometry to one C(12), one C(61), and one N(2) atom. The C(22)-N(2) bond length is 1.37 Å. In the twelfth C site, C(24) is bonded in a distorted single-bond geometry to one C(44), one C(55), and one N(5) atom. The C(24)-N(5) bond length is 1.37 Å. In the thirteenth C site, C(26) is bonded in a single-bond geometry to one C(12) and one H(18) atom. The C(26)-H(18) bond length is 0.93 Å. In the fourteenth C site, C(29) is bonded in a trigonal planar geometry to one C(16), one C(30), and one C(31) atom. The C(29)-C(30) bond length is 1.36 Å. The C(29)-C(31) bond length is 1.36 Å. In the fifteenth C site, C(30) is bonded in a single-bond geometry to one C(29) and one H(20) atom. The C(30)-H(20) bond length is 0.93 Å. In the sixteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(29) and one H(21) atom. The C(31)-H(21) bond length is 0.93 Å. In the seventeenth C site, C(38) is bonded in a distorted single-bond geometry to one C(10) and one H(28) atom. The C(38)-H(28) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(12), and one C(19) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(16), one C(19), and one C(22) atom. In the third N site, N(5) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(8) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(20), and one C(44) atom. There are twelve inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(10,11) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the seventh H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the eighth H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the ninth H site, H(28) is bonded in a single-bond geometry to one C(38) atom. In the tenth H site, H(34) is bonded in a single-bond geometry to one C(45) atom. In the eleventh H site, H(43) is bonded in a single-bond geometry to one C(55) atom. In the twelfth H site, H(51) is bonded in a single-bond geometry to one C(61) atom. In each CoC26H18(NO)4 cluster, Co(2) is bonded in a distorted tetrahedral geometry to one N(4), one N(7), one O(2), and one O(4) atom. The Co(2)-N(4) bond length is 2.02 Å. The Co(2)-N(7) bond length is 2.02 Å. The Co(2)-O(2) bond length is 1.95 Å. The Co(2)-O(4) bond length is 1.94 Å. There are twenty-six inequivalent C sites. In the first C site, C(43) is bonded in a distorted single-bond geometry to one C(46) and one H(33) atom. The C(43)-C(46) bond length is 1.37 Å. The C(43)-H(33) bond length is 0.93 Å. In the second C site, C(42) is bonded in a distorted single-bond geometry to one C(9) and one H(32) atom. The C(42)-C(9) bond length is 1.40 Å. The C(42)-H(32) bond length is 0.93 Å. In the third C site, C(46) is bonded in a distorted trigonal planar geometry to one C(14), one C(43), and one N(4) atom. The C(46)-C(14) bond length is 1.40 Å. The C(46)-N(4) bond length is 1.40 Å. In the fourth C site, C(50) is bonded in a distorted single-bond geometry to one C(14) and one H(38) atom. The C(50)-C(14) bond length is 1.37 Å. The C(50)-H(38) bond length is 0.93 Å. In the fifth C site, C(49) is bonded in a distorted single-bond geometry to one C(17) and one H(37) atom. The C(49)-C(17) bond length is 1.38 Å. The C(49)-H(37) bond length is 0.93 Å. In the sixth C site, C(56) is bonded in a distorted single-bond geometry to one C(1) and one H(44) atom. The C(56)-C(1) bond length is 1.38 Å. The C(56)-H(44) bond length is 0.93 Å. In the seventh C site, C(60) is bonded in a distorted single-bond geometry to one C(11) and one H(31,50) atom. The C(60)-C(11) bond length is 1.37 Å. The C(60)-H(31,50) bond length is 0.93 Å. In the eighth C site, C(1) is bonded in a trigonal planar geometry to one C(33), one C(39), and one C(56) atom. The C(1)-C(33) bond length is 1.37 Å. The C(1)-C(39) bond length is 1.50 Å. In the ninth C site, C(2) is bonded in a 3-coordinate geometry to one C(11), one N(8), one H(1), and one H(2) atom. The C(2)-C(11) bond length is 1.50 Å. The C(2)-N(8) bond length is 1.46 Å. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.97 Å. In the tenth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(1), and one O(2) atom. The C(3)-C(17) bond length is 1.51 Å. The C(3)-O(1) bond length is 1.22 Å. The C(3)-O(2) bond length is 1.26 Å. In the eleventh C site, C(4) is bonded in a distorted single-bond geometry to one C(17) and one H(3) atom. The C(4)-C(17) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the twelfth C site, C(6) is bonded in a distorted single-bond geometry to one C(32) and one H(5) atom. The C(6)-C(32) bond length is 1.38 Å. The C(6)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(7) is bonded in a distorted single-bond geometry to one C(32) and one H(6) atom. The C(7)-C(32) bond length is 1.36 Å. The C(7)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(9) is bonded in a distorted single-bond geometry to one C(13), one C(42), and one N(8) atom. The C(9)-C(13) bond length is 1.39 Å. The C(9)-N(8) bond length is 1.37 Å. In the fifteenth C site, C(11) is bonded in a trigonal planar geometry to one C(2), one C(40), and one C(60) atom. The C(11)-C(40) bond length is 1.38 Å. In the sixteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(21), one C(9), and one N(7) atom. The C(13)-C(21) bond length is 1.37 Å. The C(13)-N(7) bond length is 1.38 Å. In the seventeenth C site, C(14) is bonded in a distorted single-bond geometry to one C(46), one C(50), and one N(3) atom. The C(14)-N(3) bond length is 1.38 Å. In the eighteenth C site, C(17) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(49) atom. In the nineteenth C site, C(18) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(12) atom. The C(18)-N(7) bond length is 1.31 Å. The C(18)-N(8) bond length is 1.35 Å. The C(18)-H(12) bond length is 0.93 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(13) and one H(15) atom. The C(21)-H(15) bond length is 0.93 Å. In the twenty-first C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(3), and one O(4) atom. The C(27)-C(32) bond length is 1.50 Å. The C(27)-O(3) bond length is 1.23 Å. The C(27)-O(4) bond length is 1.27 Å. In the twenty-second C site, C(32) is bonded in a trigonal planar geometry to one C(27), one C(6), and one C(7) atom. In the twenty-third C site, C(33) is bonded in a single-bond geometry to one C(1) and one H(22) atom. The C(33)-H(22) bond length is 0.93 Å. In the twenty-fourth C site, C(35) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(25) atom. The C(35)-N(3) bond length is 1.35 Å. The C(35)-N(4) bond length is 1.31 Å. The C(35)-H(25) bond length is 0.93 Å. In the twenty-fifth C site, C(39) is bonded in a 3-coordinate geometry to one C(1), one N(3), one H(29), and one H(30) atom. The C(39)-N(3) bond length is 1.47 Å. The C(39)-H(29) bond length is 0.97 Å. The C(39)-H(30) bond length is 0.97 Å. In the twenty-sixth C site, C(40) is bonded in a distorted single-bond geometry to one C(11) and one H(31,50) atom. The C(40)-H(31,50) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one C(14), one C(35), and one C(39) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(35), and one C(46) atom. In the third N site, N(7) is bonded in a trigonal planar geometry to one Co(2), one C(13), and one C(18) atom. In the fourth N site, N(8) is bonded in a trigonal planar geometry to one C(18), one C(2), and one C(9) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(18) 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(22) is bonded in a single-bond geometry to one C(33) atom. In the ninth H site, H(25) is bonded in a single-bond geometry to one C(35) atom. In the tenth H site, H(29) is bonded in a single-bond geometry to one C(39) atom. In the eleventh H site, H(30) is bonded in a single-bond geometry to one C(39) atom. In the twelfth H site, H(31,50) is bonded in a single-bond geometry to one C(40) atom. In the thirteenth H site, H(32) is bonded in a single-bond geometry to one C(42) atom. In the fourteenth H site, H(33) is bonded in a single-bond geometry to one C(43) atom. In the fifteenth H site, H(37) is bonded in a single-bond geometry to one C(49) atom. In the sixteenth H site, H(38) is bonded in a single-bond geometry to one C(50) atom. In the seventeenth H site, H(44) is bonded in a single-bond geometry to one C(56) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Co(2) and one C(3) atom. In the third O site, O(4) is bonded in a water-like geometry to one Co(2) and one C(27) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one C(27) atom. Linkers: 1 O=[C]O[Co].[CH2].[CH2].[CH2].[CH2][N].[CH2][N].[CH2][O].[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].[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]=N/[CH].[CH]=[N].[CH][N].[CH][N][C]C=[CH].[CH][O].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]#[C].[C]#[C].[C]#[C].[C]/[C]=C\[CH].[C]1=[C]N=C[N]1.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C][CH].[C]=[C][N][CH].[C]C=[C].[C]O[CH].[C]O[C].[C][CH2].[C][CH].[C][C].[C][C]=[CH].[C][C]=[CH].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][CH].[C][N][C].[C][N][C]=[C].[C][O].[C][O].[Co].[Co].[Co].[Co].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Co] ,1 [CH2].[CH2].[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].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=C[C][N].[CH]C([CH])=[CH].[CH][CH]O[CH2].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]#[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C][N].[C][CH].[C][C].[C][C].[C][C].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][C][C][N].[C][O].[C][O].[C][O].[C][O].[Co].[Co].[Co].[Co].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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][C][C][N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Co].[O][Co].[O][Co][O] ,2 [CH]=[C]O[CH]COCCOc1ccc(C(=O)O[Co](OC(=O)c2ccc(OCCOCCOc3c[c][c]cc3)cc2)(N2[CH]N(Cc3ccc(Cn4cnc5ccccc54)cc3)c3ccccc32)N2[CH]N(Cc3ccc(Cn4cnc5ccccc54)cc3)c3ccccc32)cc1 ,1 [CH2].[CH2].[CH2].[CH2][O].[CH2][O].[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].[CH].[CH].[CH].[CH].[CH].[CH]=[C][O].[CH]=[N].[CH]=[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]#N.[C]/C=[C]\C=[CH].[C]/[C]=C\[C]C=[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[C][N].[C]=[C][N].[C]C([C])=[C].[C]O[Co].[C][C].[C][C]/[C]=[C]/[C]O[Co]([N][C])n1[c]nc([C]=[C])c1[C].[C][C]=[CH].[C][C]=[C].[C][N].[C][N].[C][N][C].[C][N][Co]([O])[N][C].[C][O].[C][O].[C][O].[Co].[Co].[Co].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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][CH]c1c[c][c][c]c1.[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Co]O[C]=O ,1 O=[C]O[Co].[CH2][O].[CH2][O].[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].[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][N].[CH]=[N].[CH][C]=[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]#N.[C]#[C].[C]#[C].[C]/C=C(/[CH])[C]=[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[C][CH].[C]=[C][CH].[C]C=[CH].[C]C=[C].[C]OC([C])=[C].[C]O[CH].[C]O[CH].[C][CH2].[C][CH].[C][C]=[CH].[C][C]=[C].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][C].[C][N][C][N][C].[C][N][Co]([O])N([C])[CH].[C][O].[C][O].[C][O].[Co].[Co].[Co].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Co].[O][Co][O] ,1 [CH2].[CH2].[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].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C]C(=O)O[Co]n1[c]n[c]c1[C]=[CH].[CH]=[N].[CH]=[N].[CH]=[N].[CH]OCC[O].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]/C([O])=C\[C]/[C]=[C]\O[Co]O[C]=O.[C]/[C]=[C]\C=[C]\[CH].[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[C]C=[C].[C]=[C][CH].[C]C1=C([C]=[C])N([Co]n2[c][c]nc2)[CH]N1[CH].[C][C].[C][C]=[CH].[C][C]=[C].[C][N].[C][O].[C][O].[Co].[Co].[Co].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] ,1 [CH2].[CH2].[CH2].[CH2][O].[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].[CH].[CH]=[N].[CH]=[N].[CH]=[N].[CH]OC([CH])=[CH].[CH][C]=[CH].[CH][C][O].[CH][O].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#[C].[C]/[C]=[C]\[C][O].[C]=C[CH].[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C][N].[C]C=[C].[C][C].[C][C].[C][C].[C][C].[C][C]=[CH].[C][C][CH].[C][N].[C][N].[C][O].[C][O].[Co].[Co].[Co].[Co].[Co].[Co].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O. Metal clusters: 4 [Co]. The MOF has largest included sphere 5.02 A, density 1.06 g/cm3, surface area 5270.31 m2/g, accessible volume 0.42 cm3/g |
WOJJOV_SL | AlH5(C2O)5(CH)2 crystallizes in the tetragonal P4/nmm space group. The structure consists of sixteen 02329_fluka molecules inside a AlH5(C2O)5 framework. In the AlH5(C2O)5 framework, there are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. Both Al(1)-O(3) bond lengths are 2.10 Å. All Al(1)-O(1) bond lengths are 1.84 Å. In the second Al site, Al(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. Both Al(2)-O(3) bond lengths are 1.70 Å. All Al(2)-O(2) bond lengths are 1.83 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.46 Å. The C(2)-C(4) bond length is 1.35 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(3)-C(3) bond length is 1.43 Å. The C(3)-C(5) bond length is 1.45 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(4)-H(1) bond length is 1.05 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(5)-H(2) bond length is 1.10 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(3) atom. The H(4)-O(3) bond length is 0.71 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one H(4) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)c2ccccc12. Metal clusters: 8 [Al]. The MOF has largest included sphere 7.82 A, density 1.17 g/cm3, surface area 3755.83 m2/g, accessible volume 0.38 cm3/g |
MATFIY_clean | Ag7H20(C6N5)5 crystallizes in the triclinic P-1 space group. There are seven inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a bent 120 degrees geometry to one N(19) and one N(7) atom. The Ag(1)-N(19) bond length is 2.22 Å. The Ag(1)-N(7) bond length is 2.19 Å. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to one N(13), one N(6), and one N(9) atom. The Ag(2)-N(13) bond length is 2.34 Å. The Ag(2)-N(6) bond length is 2.21 Å. The Ag(2)-N(9) bond length is 2.25 Å. In the third Ag site, Ag(3) is bonded in a linear geometry to one N(15) and one N(18) atom. The Ag(3)-N(15) bond length is 2.15 Å. The Ag(3)-N(18) bond length is 2.16 Å. In the fourth Ag site, Ag(4) is bonded in a trigonal non-coplanar geometry to one N(14), one N(21), and one N(8) atom. The Ag(4)-N(14) bond length is 2.31 Å. The Ag(4)-N(21) bond length is 2.36 Å. The Ag(4)-N(8) bond length is 2.43 Å. In the fifth Ag site, Ag(5) is bonded in a trigonal planar geometry to one N(10), one N(20), and one N(22) atom. The Ag(5)-N(10) bond length is 2.30 Å. The Ag(5)-N(20) bond length is 2.27 Å. The Ag(5)-N(22) bond length is 2.26 Å. In the sixth Ag site, Ag(6) is bonded in a distorted trigonal non-coplanar geometry to one N(12), one N(16), and one N(17) atom. The Ag(6)-N(12) bond length is 2.51 Å. The Ag(6)-N(16) bond length is 2.21 Å. The Ag(6)-N(17) bond length is 2.21 Å. In the seventh Ag site, Ag(7) is bonded in a linear geometry to one N(25) and one N(5) atom. The Ag(7)-N(25) bond length is 2.12 Å. The Ag(7)-N(5) bond length is 2.12 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(21), one N(4), and one H(1) atom. The C(1)-C(21) bond length is 1.40 Å. The C(1)-N(4) bond length is 1.28 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(16), one C(17), and one H(2) atom. The C(2)-C(16) bond length is 1.38 Å. The C(2)-C(17) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(7), one N(12), and one N(21) atom. The C(3)-C(7) bond length is 1.48 Å. The C(3)-N(12) bond length is 1.34 Å. The C(3)-N(21) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(16), one N(10), and one N(16) atom. The C(4)-C(16) bond length is 1.42 Å. The C(4)-N(10) bond length is 1.41 Å. The C(4)-N(16) bond length is 1.32 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(18), one C(22), and one H(3) atom. The C(5)-C(18) bond length is 1.38 Å. The C(5)-C(22) bond length is 1.45 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(11), one C(16), and one H(4) atom. The C(6)-C(11) bond length is 1.38 Å. The C(6)-C(16) bond length is 1.36 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(14), one C(20), and one C(3) atom. The C(7)-C(14) bond length is 1.39 Å. The C(7)-C(20) bond length is 1.43 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(14), one N(5), and one H(5) atom. The C(8)-C(14) bond length is 1.35 Å. The C(8)-N(5) bond length is 1.30 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(12), one N(1), and one H(6) atom. The C(9)-C(12) bond length is 1.32 Å. The C(9)-N(1) bond length is 1.35 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(10)-N(1) bond length is 1.32 Å. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(6), one N(15), and one H(8) atom. The C(11)-N(15) bond length is 1.37 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(23), one C(9), and one H(9) atom. The C(12)-C(23) bond length is 1.41 Å. The C(12)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(23) and one H(10) atom. The C(13)-C(23) bond length is 1.40 Å. The C(13)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(7), one C(8), and one H(11) atom. The C(14)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(20), one N(5), and one H(12) atom. The C(15)-C(20) bond length is 1.36 Å. The C(15)-N(5) bond length is 1.33 Å. The C(15)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(2), one N(15), and one H(13) atom. The C(17)-N(15) bond length is 1.36 Å. The C(17)-H(13) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(5) atom. The C(18)-C(19) bond length is 1.52 Å. The C(18)-C(21) bond length is 1.31 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(2), and one N(22) atom. The C(19)-N(2) bond length is 1.31 Å. The C(19)-N(22) bond length is 1.32 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(15), one C(7), and one H(14) atom. The C(20)-H(14) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(1), one C(18), and one H(15) atom. The C(21)-H(15) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one H(16) atom. The C(22)-N(4) bond length is 1.35 Å. The C(22)-H(16) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(24) atom. The C(23)-C(24) bond length is 1.41 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(17), and one N(20) atom. The C(24)-N(17) bond length is 1.35 Å. The C(24)-N(20) bond length is 1.33 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(23), and one N(24) atom. The C(25)-C(26) bond length is 1.43 Å. The C(25)-N(23) bond length is 1.33 Å. The C(25)-N(24) bond length is 1.31 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(28) atom. The C(26)-C(27) bond length is 1.35 Å. The C(26)-C(28) bond length is 1.38 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(29), and one H(17) atom. The C(27)-C(29) bond length is 1.37 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 single-bond geometry to one C(26) and one H(18) atom. 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(27), one N(25), and one H(19) atom. The C(29)-N(25) bond length is 1.40 Å. The C(29)-H(19) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(25) and one H(20) atom. The C(30)-N(25) bond length is 1.28 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 bent 120 degrees geometry to one C(10) and one C(9) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(19) and one N(18) atom. The N(2)-N(18) bond length is 1.31 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(18) and one N(22) atom. The N(3)-N(18) bond length is 1.36 Å. The N(3)-N(22) bond length is 1.33 Å. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(1) and one C(22) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ag(7), one C(15), and one C(8) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(2), one N(23), and one N(7) atom. The N(6)-N(23) bond length is 1.35 Å. The N(6)-N(7) bond length is 1.35 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(1), one N(24), and one N(6) atom. The N(7)-N(24) bond length is 1.30 Å. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ag(4), one N(10), and one N(9) atom. The N(8)-N(10) bond length is 1.34 Å. The N(8)-N(9) bond length is 1.28 Å. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(2), one N(16), and one N(8) atom. The N(9)-N(16) bond length is 1.34 Å. In the tenth N site, N(10) is bonded in a 3-coordinate geometry to one Ag(5), one C(4), and one N(8) atom. In the eleventh N site, N(11) is bonded in a water-like geometry to one N(14) and one N(17) atom. The N(11)-N(14) bond length is 1.32 Å. The N(11)-N(17) bond length is 1.33 Å. In the twelfth N site, N(12) is bonded in a distorted single-bond geometry to one Ag(6), one C(3), and one N(13) atom. The N(12)-N(13) bond length is 1.33 Å. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Ag(2), one N(12), and one N(19) atom. The N(13)-N(19) bond length is 1.29 Å. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one Ag(4), one N(11), and one N(20) atom. The N(14)-N(20) bond length is 1.35 Å. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Ag(3), one C(11), and one C(17) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Ag(6), one C(4), and one N(9) atom. In the seventeenth N site, N(17) is bonded in a 3-coordinate geometry to one Ag(6), one C(24), and one N(11) atom. In the eighteenth N site, N(18) is bonded in a trigonal planar geometry to one Ag(3), one N(2), and one N(3) atom. In the nineteenth N site, N(19) is bonded in a distorted trigonal planar geometry to one Ag(1), one N(13), and one N(21) atom. The N(19)-N(21) bond length is 1.37 Å. In the twentieth N site, N(20) is bonded in a 3-coordinate geometry to one Ag(5), one C(24), and one N(14) atom. In the twenty-first N site, N(21) is bonded in a 3-coordinate geometry to one Ag(4), one C(3), and one N(19) atom. In the twenty-second N site, N(22) is bonded in a 3-coordinate geometry to one Ag(5), one C(19), and one N(3) atom. In the twenty-third N site, N(23) is bonded in a distorted single-bond geometry to one C(25) and one N(6) atom. In the twenty-fourth N site, N(24) is bonded in a distorted single-bond geometry to one C(25) and one N(7) atom. In the twenty-fifth N site, N(25) is bonded in a trigonal planar geometry to one Ag(7), one C(29), and one C(30) 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(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(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(11) 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(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(22) 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: 9 c1cc(C2=NN=N[N]2)ccn1 ,1 c1cc(C2=N[N]N=N2)ccn1. Metal clusters: 1 [N]1[Ag]N=N[Ag]2[N][N@@]3[Ag]=NN=[Ag]4[N@@]([N][Ag][N][N@@]34)N3[N][Ag]N=N[Ag]3[N][N@@]3[Ag]=NN=[Ag]4[N@]([N][Ag][N][N@]34)N12 ,4 [Ag]. The MOF has largest included sphere 8.98 A, density 1.40 g/cm3, surface area 3147.19 m2/g, accessible volume 0.41 cm3/g |
ACOGAB_clean | CdC8H8(N2Br)2(C6N2H7O)4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen C6N2H7O clusters and four CdC8H8(N2Br)2 clusters. In eight of the C6N2H7O clusters, there are six inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(3)-C(5) bond length is 1.36 Å. The C(3)-H(3) bond length is 0.93 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.34 Å. The C(4)-H(4) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one N(3) atom. The C(5)-N(3) bond length is 1.39 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one N(2), one N(3), and one O(1) atom. The C(6)-N(2) bond length is 1.36 Å. The C(6)-N(3) bond length is 1.37 Å. The C(6)-O(1) bond length is 1.22 Å. In the fifth C site, C(7) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(5,6,11,12) atoms. The C(7)-N(2) bond length is 1.46 Å. Both C(7)-H(5,6,11,12) bond lengths are 0.97 Å. In the sixth C site, C(10) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(5,6,11,12) atoms. The C(10)-N(2) bond length is 1.46 Å. Both C(10)-H(5,6,11,12) bond lengths are 0.97 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(7) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one C(5), one C(6), and one H(17) atom. The N(3)-H(17) bond length is 0.86 Å. There are four inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5,6,11,12) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one N(3) atom. O(1) is bonded in a single-bond geometry to one C(6) atom. In eight of the C6N2H7O clusters, there are six inequivalent C sites. In the first C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(14) atom. The C(14)-C(13) bond length is 1.40 Å. The C(14)-H(14) bond length is 0.93 Å. In the second C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one N(6) atom. The C(13)-C(12) bond length is 1.38 Å. The C(13)-N(6) bond length is 1.39 Å. In the third C site, C(8) is bonded in a 3-coordinate geometry to one N(5) and two equivalent H(7,8,9,10) atoms. The C(8)-N(5) bond length is 1.46 Å. Both C(8)-H(7,8,9,10) bond lengths are 0.97 Å. In the fourth C site, C(9) is bonded in a 3-coordinate geometry to one N(5) and two equivalent H(7,8,9,10) atoms. The C(9)-N(5) bond length is 1.46 Å. Both C(9)-H(7,8,9,10) bond lengths are 0.97 Å. In the fifth C site, C(11) is bonded in a trigonal planar geometry to one N(5), one N(6), and one O(2) atom. The C(11)-N(5) bond length is 1.36 Å. The C(11)-N(6) bond length is 1.38 Å. The C(11)-O(2) bond length is 1.22 Å. In the sixth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(13) atom. The C(12)-H(13) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one C(11), one C(8), and one C(9) atom. In the second N site, N(6) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(18) atom. The N(6)-H(18) bond length is 0.86 Å. There are four inequivalent H sites. In the first H site, H(7,8,9,10) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(13) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(18) is bonded in a single-bond geometry to one N(6) atom. O(2) is bonded in a single-bond geometry to one C(11) atom. In each CdC8H8(N2Br)2 cluster, Cd(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(4), and two equivalent Br(1) atoms. Both Cd(1)-N(1) bond lengths are 2.39 Å. Both Cd(1)-N(4) bond lengths are 2.32 Å. Both Cd(1)-Br(1) bond lengths are 2.89 Å. There are four inequivalent C sites. In the first C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(15) atom. The C(15)-N(4) bond length is 1.33 Å. The C(15)-H(15) bond length is 0.93 Å. In the second C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(16)-N(4) bond length is 1.32 Å. The C(16)-H(16) bond length is 0.93 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 1.30 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(2)-N(1) bond length is 1.30 Å. The C(2)-H(2) 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 Cd(1), one C(1), and one C(2) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(15), and one C(16) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. Br(1) is bonded in a single-bond geometry to one Cd(1) atom. Linkers: 2 O=C(Nc1ccncc1)N1CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CC1 ,2 O=C(Nc1c[c]ncc1)N1CCN(C(=O)Nc2c[c]ncc2)CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CC1. Metal clusters: 2 Br[Cd]Br. The MOF has largest included sphere 5.20 A, density 1.15 g/cm3, surface area 4328.14 m2/g, accessible volume 0.46 cm3/g |
OFUSEP_clean | Ag2C6PN3H12S crystallizes in the monoclinic P2_1 space group. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted T-shaped geometry to one N(4), one S(1), and one S(2) atom. The Ag(1)-N(4) bond length is 2.32 Å. The Ag(1)-S(1) bond length is 2.71 Å. The Ag(1)-S(2) bond length is 2.50 Å. In the second Ag site, Ag(2) is bonded in a bent 150 degrees geometry to one N(2) and one S(1) atom. The Ag(2)-N(2) bond length is 2.39 Å. The Ag(2)-S(1) bond length is 2.47 Å. In the third Ag site, Ag(3) is bonded in a linear geometry to one N(5) and one S(2) atom. The Ag(3)-N(5) bond length is 2.29 Å. The Ag(3)-S(2) bond length is 2.45 Å. In the fourth Ag site, Ag(4) is bonded in a 3-coordinate geometry to one N(3), one S(1), and one S(2) atom. The Ag(4)-N(3) bond length is 2.29 Å. The Ag(4)-S(1) bond length is 2.46 Å. The Ag(4)-S(2) bond length is 3.08 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded to one P(1); one N(1); and two equivalent H(1,2) atoms to form distorted CPH2N tetrahedra that share a cornercorner with one C(5)H2N2 tetrahedra, a cornercorner with one C(6)H2N2 tetrahedra, a cornercorner with one C(2)PH2N tetrahedra, a cornercorner with one C(3)PH2N tetrahedra, and a cornercorner with one S(1)Ag3P tetrahedra. The C(1)-P(1) bond length is 1.82 Å. The C(1)-N(1) bond length is 1.48 Å. Both C(1)-H(1,2) bond lengths are 0.99 Å. In the second C site, C(2) is bonded to one P(1); one N(2); and two equivalent H(3,4) atoms to form distorted CPH2N tetrahedra that share a cornercorner with one C(4)H2N2 tetrahedra, a cornercorner with one C(6)H2N2 tetrahedra, a cornercorner with one C(1)PH2N tetrahedra, a cornercorner with one C(3)PH2N tetrahedra, and a cornercorner with one S(1)Ag3P tetrahedra. The C(2)-P(1) bond length is 1.83 Å. The C(2)-N(2) bond length is 1.49 Å. Both C(2)-H(3,4) bond lengths are 0.99 Å. In the third C site, C(3) is bonded to one P(1); one N(3); and two equivalent H(5,6) atoms to form distorted CPH2N tetrahedra that share a cornercorner with one C(4)H2N2 tetrahedra, a cornercorner with one C(5)H2N2 tetrahedra, a cornercorner with one C(1)PH2N tetrahedra, a cornercorner with one C(2)PH2N tetrahedra, and a cornercorner with one S(1)Ag3P tetrahedra. The C(3)-P(1) bond length is 1.83 Å. The C(3)-N(3) bond length is 1.50 Å. Both C(3)-H(5,6) bond lengths are 0.99 Å. In the fourth C site, C(4) is bonded to one N(2), one N(3), one H(7), and one H(8) atom to form CH2N2 tetrahedra that share a cornercorner with one C(5)H2N2 tetrahedra, a cornercorner with one C(6)H2N2 tetrahedra, a cornercorner with one C(2)PH2N tetrahedra, and a cornercorner with one C(3)PH2N tetrahedra. The C(4)-N(2) bond length is 1.48 Å. The C(4)-N(3) bond length is 1.49 Å. The C(4)-H(7) bond length is 0.99 Å. The C(4)-H(8) bond length is 0.99 Å. In the fifth C site, C(5) is bonded to one N(1); one N(3); and two equivalent H(9,10) atoms to form CH2N2 tetrahedra that share a cornercorner with one C(4)H2N2 tetrahedra, a cornercorner with one C(6)H2N2 tetrahedra, a cornercorner with one C(1)PH2N tetrahedra, and a cornercorner with one C(3)PH2N tetrahedra. The C(5)-N(1) bond length is 1.46 Å. The C(5)-N(3) bond length is 1.49 Å. Both C(5)-H(9,10) bond lengths are 0.99 Å. In the sixth C site, C(6) is bonded to one N(1); one N(2); and two equivalent H(11,12) atoms to form CH2N2 tetrahedra that share a cornercorner with one C(4)H2N2 tetrahedra, a cornercorner with one C(5)H2N2 tetrahedra, a cornercorner with one C(1)PH2N tetrahedra, and a cornercorner with one C(2)PH2N tetrahedra. The C(6)-N(1) bond length is 1.46 Å. The C(6)-N(2) bond length is 1.48 Å. Both C(6)-H(11,12) bond lengths are 0.99 Å. In the seventh C site, C(7) is bonded to one P(2); one N(4); and two equivalent H(13,14) atoms to form distorted CPH2N tetrahedra that share a cornercorner with one C(10)H2N2 tetrahedra, a cornercorner with one C(11)H2N2 tetrahedra, a cornercorner with one C(8)PH2N tetrahedra, and a cornercorner with one C(9)PH2N tetrahedra. The C(7)-P(2) bond length is 1.82 Å. The C(7)-N(4) bond length is 1.49 Å. Both C(7)-H(13,14) bond lengths are 0.99 Å. In the eighth C site, C(8) is bonded to one P(2); one N(5); and two equivalent H(15,16) atoms to form distorted CPH2N tetrahedra that share a cornercorner with one C(10)H2N2 tetrahedra, a cornercorner with one C(12)H2N2 tetrahedra, a cornercorner with one C(7)PH2N tetrahedra, and a cornercorner with one C(9)PH2N tetrahedra. The C(8)-P(2) bond length is 1.83 Å. The C(8)-N(5) bond length is 1.50 Å. Both C(8)-H(15,16) bond lengths are 0.99 Å. In the ninth C site, C(9) is bonded to one P(2); one N(6); and two equivalent H(17,18) atoms to form distorted CPH2N tetrahedra that share a cornercorner with one C(11)H2N2 tetrahedra, a cornercorner with one C(12)H2N2 tetrahedra, a cornercorner with one C(7)PH2N tetrahedra, and a cornercorner with one C(8)PH2N tetrahedra. The C(9)-P(2) bond length is 1.81 Å. The C(9)-N(6) bond length is 1.48 Å. Both C(9)-H(17,18) bond lengths are 0.99 Å. In the tenth C site, C(10) is bonded to one N(4); one N(5); and two equivalent H(19,20) atoms to form CH2N2 tetrahedra that share a cornercorner with one C(11)H2N2 tetrahedra, a cornercorner with one C(12)H2N2 tetrahedra, a cornercorner with one C(7)PH2N tetrahedra, and a cornercorner with one C(8)PH2N tetrahedra. The C(10)-N(4) bond length is 1.49 Å. The C(10)-N(5) bond length is 1.48 Å. Both C(10)-H(19,20) bond lengths are 0.99 Å. In the eleventh C site, C(11) is bonded to one N(4); one N(6); and two equivalent H(21,22) atoms to form CH2N2 tetrahedra that share a cornercorner with one C(10)H2N2 tetrahedra, a cornercorner with one C(12)H2N2 tetrahedra, a cornercorner with one C(7)PH2N tetrahedra, and a cornercorner with one C(9)PH2N tetrahedra. The C(11)-N(4) bond length is 1.49 Å. The C(11)-N(6) bond length is 1.46 Å. Both C(11)-H(21,22) bond lengths are 0.99 Å. In the twelfth C site, C(12) is bonded to one N(5); one N(6); and two equivalent H(23,24) atoms to form CH2N2 tetrahedra that share a cornercorner with one C(10)H2N2 tetrahedra, a cornercorner with one C(11)H2N2 tetrahedra, a cornercorner with one C(8)PH2N tetrahedra, and a cornercorner with one C(9)PH2N tetrahedra. The C(12)-N(5) bond length is 1.49 Å. The C(12)-N(6) bond length is 1.45 Å. Both C(12)-H(23,24) bond lengths are 0.99 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one C(2), one C(3), and one S(1) atom to form PC3S tetrahedra that share a cornercorner with one N(2)AgC3 tetrahedra and a cornercorner with one N(3)AgC3 tetrahedra. The P(1)-S(1) bond length is 2.01 Å. In the second P site, P(2) is bonded to one C(7), one C(8), one C(9), and one S(2) atom to form PC3S tetrahedra that share a cornercorner with one N(4)AgC3 tetrahedra and a cornercorner with one N(5)AgC3 tetrahedra. The P(2)-S(2) bond length is 2.00 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal non-coplanar geometry to one C(1), one C(5), and one C(6) atom. In the second N site, N(2) is bonded to one Ag(2), one C(2), one C(4), and one C(6) atom to form distorted NAgC3 tetrahedra that share a cornercorner with one P(1)C3S tetrahedra, a cornercorner with one N(3)AgC3 tetrahedra, and a cornercorner with one S(1)Ag3P tetrahedra. In the third N site, N(3) is bonded to one Ag(4), one C(3), one C(4), and one C(5) atom to form NAgC3 tetrahedra that share a cornercorner with one P(1)C3S tetrahedra, a cornercorner with one N(2)AgC3 tetrahedra, and a cornercorner with one S(1)Ag3P tetrahedra. In the fourth N site, N(4) is bonded to one Ag(1), one C(10), one C(11), and one C(7) atom to form NAgC3 tetrahedra that share a cornercorner with one P(2)C3S tetrahedra, a cornercorner with one N(5)AgC3 tetrahedra, and a cornercorner with one S(1)Ag3P tetrahedra. In the fifth N site, N(5) is bonded to one Ag(3), one C(10), one C(12), and one C(8) atom to form NAgC3 tetrahedra that share a cornercorner with one P(2)C3S tetrahedra and a cornercorner with one N(4)AgC3 tetrahedra. In the sixth N site, N(6) is bonded in a trigonal non-coplanar geometry to one C(11), one C(12), and one C(9) atom. There are thirteen inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(9,10) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(11,12) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(13,14) is bonded in a single-bond geometry to one C(7) atom. In the ninth H site, H(15,16) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(17,18) is bonded in a single-bond geometry to one C(9) atom. In the eleventh H site, H(19,20) is bonded in a single-bond geometry to one C(10) atom. In the twelfth H site, H(21,22) is bonded in a single-bond geometry to one C(11) atom. In the thirteenth H site, H(23,24) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ag(1), one Ag(2), one Ag(4), and one P(1) atom to form SAg3P tetrahedra that share a cornercorner with one C(1)PH2N tetrahedra, a cornercorner with one C(2)PH2N tetrahedra, a cornercorner with one C(3)PH2N tetrahedra, a cornercorner with one N(2)AgC3 tetrahedra, a cornercorner with one N(3)AgC3 tetrahedra, and a cornercorner with one N(4)AgC3 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(3), one Ag(4), and one P(2) atom. Linkers: 3 [S][P@]12C[N@@]3C[N@@](C[N@](C3)C1)C2. Metal clusters: 8 [Ag]. The MOF has largest included sphere 4.19 A, density 1.98 g/cm3, surface area 2757.49 m2/g, accessible volume 0.22 cm3/g |
INAMUG_clean | Co2C36N5H26O8(CH)8(CH2)3C2NH2 crystallizes in the triclinic P-1 space group. The structure consists of six 02329_fluka molecules, four isobutylene molecules, and two n-methyl methanimine molecules inside a Co2C36N5H26O8 framework. In the Co2C36N5H26O8 framework, there are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a square pyramidal geometry to one N(1), one N(5), one N(6), one O(1), and one O(5) atom. The Co(1)-N(1) bond length is 2.19 Å. The Co(1)-N(5) bond length is 2.18 Å. The Co(1)-N(6) bond length is 2.17 Å. The Co(1)-O(1) bond length is 2.09 Å. The Co(1)-O(5) bond length is 2.08 Å. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(7) atoms. Both Co(2)-N(2) bond lengths are 2.16 Å. Both Co(2)-O(7) bond lengths are 2.14 Å. In the third Co site, Co(3) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent O(3) atoms. Both Co(3)-N(3) bond lengths are 2.16 Å. Both Co(3)-O(3) bond lengths are 2.09 Å. There are thirty-six inequivalent C sites. In the first C site, C(41) is bonded in a distorted single-bond geometry to one C(43), one C(45), and one H(35) atom. The C(41)-C(43) bond length is 1.40 Å. The C(41)-C(45) bond length is 1.38 Å. The C(41)-H(35) bond length is 0.93 Å. In the second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(36) atom. The C(42)-N(5) bond length is 1.34 Å. The C(42)-H(36) bond length is 0.93 Å. In the third C site, C(43) is bonded in a trigonal planar geometry to one C(21), one C(41), and one C(46) atom. The C(43)-C(21) bond length is 1.51 Å. The C(43)-C(46) bond length is 1.38 Å. In the fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(22) and one H(37) atom. The C(44)-C(22) bond length is 1.39 Å. The C(44)-H(37) bond length is 0.93 Å. In the fifth C site, C(49) is bonded in a distorted single-bond geometry to one C(16) and one H(42) atom. The C(49)-C(16) bond length is 1.38 Å. The C(49)-H(42) bond length is 0.93 Å. In the sixth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(41), one N(5), and one H(38) atom. The C(45)-N(5) bond length is 1.35 Å. The C(45)-H(38) bond length is 0.93 Å. In the seventh C site, C(46) is bonded in a distorted single-bond geometry to one C(43) and one H(39) atom. The C(46)-H(39) bond length is 0.93 Å. In the eighth C site, C(47) is bonded in a distorted trigonal planar geometry to one C(17), one N(6), and one H(40) atom. The C(47)-C(17) bond length is 1.37 Å. The C(47)-N(6) bond length is 1.35 Å. The C(47)-H(40) bond length is 0.93 Å. In the ninth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(41) atom. The C(48)-N(6) bond length is 1.33 Å. The C(48)-H(41) bond length is 0.93 Å. In the tenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(3) bond length is 1.26 Å. The C(1)-O(4) bond length is 1.25 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(5) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(5) bond length is 1.39 Å. In the twelfth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.52 Å. The C(3)-C(5) bond length is 1.39 Å. In the thirteenth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(2) bond length is 1.25 Å. In the fourteenth C site, C(5) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the fifteenth 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 1.50 Å. The C(6)-O(5) bond length is 1.27 Å. The C(6)-O(6) bond length is 1.24 Å. In the sixteenth C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(9) atom. The C(7)-C(10) bond length is 1.40 Å. The C(7)-C(9) bond length is 1.40 Å. In the seventeenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(8)-C(9) bond length is 1.52 Å. The C(8)-O(7) bond length is 1.26 Å. The C(8)-O(8) bond length is 1.25 Å. In the eighteenth 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 1.39 Å. In the nineteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(2) atom. The C(10)-H(2) bond length is 0.93 Å. In the twentieth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(12)-N(2) bond length is 1.34 Å. The C(12)-H(4) bond length is 0.93 Å. In the twenty-first C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(13)-N(2) bond length is 1.34 Å. The C(13)-H(5) bond length is 0.93 Å. In the twenty-second C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(8) atom. The C(15)-C(16) bond length is 1.50 Å. The C(15)-H(8) bond length is 0.93 Å. In the twenty-third C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(49) atom. The C(16)-C(17) bond length is 1.39 Å. In the twenty-fourth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(47), and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the twenty-fifth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(18)-N(1) bond length is 1.34 Å. The C(18)-H(10) bond length is 0.93 Å. In the twenty-sixth C site, C(19) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(11) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(22) bond length is 1.39 Å. The C(19)-H(11) bond length is 0.93 Å. In the twenty-seventh C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one N(1), and one H(12) atom. The C(20)-N(1) bond length is 1.34 Å. The C(20)-H(12) bond length is 0.93 Å. In the twenty-eighth C site, C(21) is bonded in a water-like geometry to one C(43) and two equivalent H(13,14) atoms. Both C(21)-H(13,14) bond lengths are 0.97 Å. In the twenty-ninth C site, C(22) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(44) atom. The C(22)-C(23) bond length is 1.51 Å. In the thirtieth C site, C(23) is bonded in a water-like geometry to one C(22) and two equivalent H(15,16) atoms. Both C(23)-H(15,16) bond lengths are 0.97 Å. In the thirty-first C site, C(28) is bonded in a distorted single-bond geometry to one C(29), one C(32), and one H(22) atom. The C(28)-C(29) bond length is 1.37 Å. The C(28)-C(32) bond length is 1.40 Å. The C(28)-H(22) bond length is 0.93 Å. In the thirty-second C site, C(29) is bonded in a distorted trigonal planar geometry to one C(28), one N(3), and one H(23) atom. The C(29)-N(3) bond length is 1.34 Å. The C(29)-H(23) bond length is 0.93 Å. In the thirty-third C site, C(30) is bonded in a distorted trigonal planar geometry to one C(31), one N(3), and one H(24) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-N(3) bond length is 1.34 Å. The C(30)-H(24) bond length is 0.93 Å. In the thirty-fourth C site, C(31) is bonded in a distorted single-bond geometry to one C(30), one C(32), and one H(25) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(25) bond length is 0.93 Å. In the thirty-fifth C site, C(32) is bonded in a trigonal planar geometry to one C(28), one C(31), and one C(33) atom. The C(32)-C(33) bond length is 1.51 Å. In the thirty-sixth C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(26) atom. The C(33)-H(26) bond length is 0.93 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(18), and one C(20) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(12), and one C(13) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(3), one C(29), and one C(30) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(42), and one C(45) atom. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(47), and one C(48) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(13,14) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(15,16) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(22) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(23) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(25) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(26) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(35) is bonded in a single-bond geometry to one C(41) atom. In the eighteenth H site, H(36) is bonded in a single-bond geometry to one C(42) atom. In the nineteenth H site, H(37) is bonded in a single-bond geometry to one C(44) atom. In the twentieth H site, H(38) is bonded in a single-bond geometry to one C(45) atom. In the twenty-first H site, H(39) is bonded in a single-bond geometry to one C(46) atom. In the twenty-second H site, H(40) is bonded in a single-bond geometry to one C(47) atom. In the twenty-third H site, H(41) is bonded in a single-bond geometry to one C(48) atom. In the twenty-fourth H site, H(42) is bonded in a single-bond geometry to one C(49) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(8) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(8) atom. Linkers: 1 [CH2].[CH2].[CH2].[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].[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][CH2].[CH][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].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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].[C]/[C]=[C]\[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]N=[CH].[C]N=[CH].[C]O[Co].[C][CH2].[C][CH].[C][CH].[C][CH].[C][CH].[C][CH].[C][CH].[C][CH][C]=[CH].[C][C].[C][C].[C][C].[C][C]([C])[C].[C][C]C[C].[C][N][C].[C][N][C].[C][N][Co][O].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[Co].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[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].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Co].[O][Co].[O][Co].[O][Co]. Metal clusters: 1 [Co]. The MOF has largest included sphere 5.66 A, density 1.24 g/cm3, surface area 4830.29 m2/g, accessible volume 0.28 cm3/g |
HOZTOG_clean | WCu6C32H24S4(N6I)4 crystallizes in the cubic I-43d space group. W(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), four equivalent Cu(1), and four equivalent S(1) atoms. Both W(1)-Cu(2) bond lengths are 2.69 Å. All W(1)-Cu(1) bond lengths are 2.73 Å. All W(1)-S(1) bond lengths are 2.26 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one W(1), one N(1), two equivalent S(1), and one I(1) atom. The Cu(1)-N(1) bond length is 1.98 Å. There is one shorter (2.33 Å) and one longer (2.34 Å) Cu(1)-S(1) bond length. The Cu(1)-I(1) bond length is 2.56 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one W(1), two equivalent N(4), and two equivalent S(1) atoms. Both Cu(2)-N(4) bond lengths are 1.98 Å. Both Cu(2)-S(1) bond lengths are 2.32 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.43 Å. The C(1)-N(2) bond length is 1.42 Å. The C(1)-H(1) 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(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-N(1) bond length is 1.41 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one N(2), and one H(3) atom. The C(3)-N(2) bond length is 1.43 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(2) and two equivalent N(3) atoms. The C(4)-N(2) bond length is 1.35 Å. There is one shorter (1.33 Å) and one longer (1.42 Å) C(4)-N(3) bond length. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(4) atom. The C(5)-N(4) bond length is 1.40 Å. The C(5)-N(5) bond length is 1.43 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(4), and one H(5) atom. The C(6)-C(7) bond length is 1.42 Å. The C(6)-N(4) bond length is 1.42 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(5), and one H(6) atom. The C(7)-N(5) bond length is 1.41 Å. The C(7)-H(6) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(5) and two equivalent N(6) atoms. The C(8)-N(5) bond length is 1.36 Å. There is one shorter (1.34 Å) and one longer (1.37 Å) C(8)-N(6) bond length. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a water-like geometry to two equivalent C(4) atoms. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(5), and one C(6) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. In the sixth N site, N(6) is bonded in a water-like geometry to 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(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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. S(1) is bonded to one W(1), one Cu(2), and two equivalent Cu(1) atoms to form distorted edge-sharing SCu3W tetrahedra. I(1) is bonded in a single-bond geometry to one Cu(1) atom. Linkers: 17 n1ccn(c1)C1=NC(=[N]=C([N]1)n1ccnc1)n1ccnc1. Metal clusters: 6 I[Cu]1[S@]23[Cu](I)[S@]45[Cu](I)[S@]67[Cu](I)[S@@]18[Cu]4[W]6285[Cu]73. The MOF has largest included sphere 8.70 A, density 1.39 g/cm3, surface area 2977.95 m2/g, accessible volume 0.47 cm3/g |
WAQTEQ_clean | Zn2C12H6(NO2)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted see-saw-like geometry to one N(3), one O(2), one O(4), and one O(6) atom. The Zn(1)-N(3) bond length is 2.07 Å. The Zn(1)-O(2) bond length is 2.07 Å. The Zn(1)-O(4) bond length is 2.01 Å. The Zn(1)-O(6) bond length is 2.00 Å. In the second Zn site, Zn(2) is bonded to one N(1), one O(1), one O(3), and two equivalent O(6) atoms to form edge-sharing ZnNO4 trigonal bipyramids. The Zn(2)-N(1) bond length is 2.00 Å. The Zn(2)-O(1) bond length is 2.10 Å. The Zn(2)-O(3) bond length is 1.99 Å. There is one shorter (2.02 Å) and one longer (2.14 Å) Zn(2)-O(6) bond length. There are twelve 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 1.51 Å. The C(1)-O(1) bond length is 1.24 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(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(8), and one H(2) atom. The C(3)-C(8) 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 distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(4)-C(5) bond length is 1.51 Å. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(7) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(8), and one H(4) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one N(2) atom. The C(8)-N(2) bond length is 1.43 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one O(5) atom. The C(9)-C(10) bond length is 1.46 Å. The C(9)-N(2) bond length is 1.38 Å. The C(9)-O(5) bond length is 1.22 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(12) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(5) atom. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(5) 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(10), one N(1), and one H(6) atom. The C(12)-N(1) bond length is 1.32 Å. The C(12)-H(6) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(2), one C(12), and one N(3) atom. The N(1)-N(3) bond length is 1.38 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(8) and one C(9) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), and one N(1) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. The H(1)-O(6) bond length is 0.95 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(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(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth O site, O(6) is bonded to one Zn(1), two equivalent Zn(2), and one H(1) atom to form distorted edge-sharing OZn3H tetrahedra. Linkers: 12 [O]C(=O)c1cc([N]C(=O)C2=CN=N[CH]2)cc(C([O])=O)c1 ,6 [O]C(=O)c1cc([N]C(=O)C2=C[N]N=C2)cc(C([O])=O)c1. Metal clusters: 9 O[Zn@]12/N=N\[Zn]3O[C]O[Zn@](O)(/N=N\[Zn](O[C]O1)O[C]O2)O[C]O3. RCSR code: kgm. The MOF has largest included sphere 11.93 A, density 0.79 g/cm3, surface area 3591.84 m2/g, accessible volume 0.84 cm3/g |
ZERNUH_clean | Dy2C33N3H17O13(CH)6 crystallizes in the triclinic P-1 space group. The structure consists of twelve 02329_fluka molecules inside a Dy2C33N3H17O13 framework. In the Dy2C33N3H17O13 framework, there are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to one O(1), one O(11), one O(12), one O(5), one O(8), and two equivalent O(6) atoms to form distorted edge-sharing DyO7 pentagonal bipyramids. The Dy(1)-O(1) bond length is 2.23 Å. The Dy(1)-O(11) bond length is 2.36 Å. The Dy(1)-O(12) bond length is 2.37 Å. The Dy(1)-O(5) bond length is 2.42 Å. The Dy(1)-O(8) bond length is 2.31 Å. There is one shorter (2.38 Å) and one longer (2.52 Å) Dy(1)-O(6) bond length. In the second Dy site, Dy(2) is bonded in a 7-coordinate geometry to one H(1), one O(10), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. The Dy(2)-H(1) bond length is 2.08 Å. The Dy(2)-O(10) bond length is 2.39 Å. The Dy(2)-O(2) bond length is 2.34 Å. The Dy(2)-O(3) bond length is 2.43 Å. The Dy(2)-O(4) bond length is 2.49 Å. The Dy(2)-O(7) bond length is 2.26 Å. The Dy(2)-O(9) bond length is 2.31 Å. There are thirty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.39 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(3) atom. The C(3)-C(4) bond length is 1.41 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 C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(7) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(5) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(4), and one C(8) atom. The C(7)-C(12) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(9) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(7) atom. The C(12)-C(13) bond length is 1.50 Å. In the eleventh C site, C(13) is bonded in a bent 120 degrees geometry to one C(12), one O(3), and one O(4) atom. The C(13)-O(3) bond length is 1.26 Å. The C(13)-O(4) bond length is 1.27 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(14)-C(15) bond length is 1.50 Å. The C(14)-O(5) bond length is 1.24 Å. The C(14)-O(6) bond length is 1.27 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-C(20) bond length is 1.40 Å. In the fourteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(21) bond length is 1.49 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(17)-H(10) bond length is 0.93 Å. In the sixteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(13,20) atom. The C(20)-H(13,20) bond length is 0.93 Å. In the seventeenth C site, C(21) is bonded in a trigonal planar geometry to one C(16), one C(22), and one C(25) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(25) bond length is 1.39 Å. In the eighteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(14) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-H(14) bond length is 0.93 Å. In the nineteenth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(26) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-C(26) bond length is 1.49 Å. In the twentieth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(2), and one H(15) atom. The C(24)-N(2) bond length is 1.33 Å. The C(24)-H(15) bond length is 0.93 Å. In the twenty-first C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(2), and one H(16) atom. The C(25)-N(2) bond length is 1.35 Å. The C(25)-H(16) bond length is 0.93 Å. In the twenty-second C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(7), and one O(8) atom. The C(26)-O(7) bond length is 1.27 Å. The C(26)-O(8) bond length is 1.25 Å. In the twenty-third C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(10), and one O(9) atom. The C(27)-C(28) bond length is 1.50 Å. The C(27)-O(10) bond length is 1.25 Å. The C(27)-O(9) bond length is 1.27 Å. In the twenty-fourth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(33) atom. The C(28)-C(29) bond length is 1.40 Å. The C(28)-C(33) bond length is 1.41 Å. In the twenty-fifth C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(17) atom. The C(29)-H(17) bond length is 0.93 Å. In the twenty-sixth C site, C(32) is bonded in a distorted single-bond geometry to one C(33) and one H(13,20) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-H(13,20) bond length is 0.93 Å. In the twenty-seventh C site, C(33) is bonded in a trigonal planar geometry to one C(28), one C(32), and one C(34) atom. The C(33)-C(34) bond length is 1.49 Å. In the twenty-eighth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(38) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(38) bond length is 1.40 Å. In the twenty-ninth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one N(3), and one H(21) atom. The C(35)-N(3) bond length is 1.35 Å. The C(35)-H(21) bond length is 0.93 Å. In the thirtieth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(37), one N(3), and one H(22) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-N(3) bond length is 1.35 Å. The C(36)-H(22) bond length is 0.93 Å. In the thirty-first C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(39) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-C(39) bond length is 1.49 Å. In the thirty-second C site, C(38) is bonded in a distorted single-bond geometry to one C(34), one C(37), and one H(23) atom. The C(38)-H(23) bond length is 0.93 Å. In the thirty-third C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(11), and one O(12) atom. The C(39)-O(11) bond length is 1.27 Å. The C(39)-O(12) bond length is 1.27 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(24) and one C(25) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(35) and one C(36) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Dy(2) and one O(13) atom. The H(1)-O(13) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. The H(2)-O(13) bond length is 0.73 Å. 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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(13,20) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(35) atom. In the fifteenth H site, H(22) is bonded in a single-bond geometry to one C(36) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(38) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Dy(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Dy(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Dy(2) and one C(13) atom. In the fourth O site, O(7) is bonded in a distorted linear geometry to one Dy(2) and one C(26) atom. In the fifth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(26) atom. In the sixth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Dy(2) and one C(27) atom. In the seventh O site, O(13) is bonded in a bent 150 degrees geometry to one H(1) and one H(2) atom. In the eighth O site, O(4) is bonded in a distorted single-bond geometry to one Dy(2) and one C(13) atom. In the ninth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1) and one C(14) atom. In the tenth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Dy(1) and one C(14) atom. In the eleventh O site, O(10) is bonded in a distorted single-bond geometry to one Dy(2) and one C(27) atom. In the twelfth O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(39) atom. In the thirteenth O site, O(12) is bonded in a 2-coordinate geometry to one Dy(1) and one C(39) atom. Linkers: 6 [O]C(=O)c1cncc(-c2ccccc2C([O])=O)c1. Metal clusters: 4 [Dy]. The MOF has largest included sphere 4.72 A, density 1.69 g/cm3, surface area 3517.07 m2/g, accessible volume 0.24 cm3/g |
CANROA_clean | Co3SiH22(C20O7)2Si(C3H2)4(C2HO)2 crystallizes in the triclinic P-1 space group. The structure consists of two methacrylic acid molecules and two tetrakis(prop-1-en-2-yl)silane molecules inside a Co3SiH22(C20O7)2 framework. In the Co3SiH22(C20O7)2 framework, there are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(16), one O(2), and one O(6) atom to form corner-sharing CoO5 square pyramids. The corner-sharing octahedral tilt angles are 71°. The Co(1)-O(1) bond length is 2.16 Å. The Co(1)-O(10) bond length is 1.97 Å. The Co(1)-O(16) bond length is 2.09 Å. The Co(1)-O(2) bond length is 2.15 Å. The Co(1)-O(6) bond length is 2.06 Å. In the second Co site, Co(2) is bonded in a distorted square co-planar geometry to one O(11), one O(12), one O(14), and one O(3) atom. The Co(2)-O(11) bond length is 2.11 Å. The Co(2)-O(12) bond length is 2.24 Å. The Co(2)-O(14) bond length is 2.02 Å. The Co(2)-O(3) bond length is 2.02 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms to form corner-sharing CoO6 octahedra. Both Co(3)-O(1) bond lengths are 2.10 Å. Both Co(3)-O(5) bond lengths are 2.15 Å. Both Co(3)-O(9) bond lengths are 2.02 Å. In the fourth Co site, Co(4) is bonded in an octahedral geometry to two equivalent O(11), two equivalent O(13), and two equivalent O(4) atoms. Both Co(4)-O(11) bond lengths are 2.13 Å. Both Co(4)-O(13) bond lengths are 2.07 Å. Both Co(4)-O(4) bond lengths are 2.05 Å. Si(2) is bonded in a tetrahedral geometry to one C(29), one C(36), one C(43), and one C(50) atom. The Si(2)-C(29) bond length is 1.87 Å. The Si(2)-C(36) bond length is 1.87 Å. The Si(2)-C(43) bond length is 1.87 Å. The Si(2)-C(50) bond length is 1.87 Å. There are forty inequivalent C sites. In the first 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 1.40 Å. The C(3)-H(2) bond length is 0.95 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(7) bond length is 1.48 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.28 Å. The C(7)-O(2) bond length is 1.26 Å. In the fifth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(6) bond length is 0.95 Å. In the sixth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(14) bond length is 1.51 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.95 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.25 Å. The C(14)-O(4) bond length is 1.24 Å. In the ninth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-H(10) bond length is 0.95 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(21) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-C(21) bond length is 1.49 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. The C(19)-H(11) 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(18), 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. In the thirteenth C site, C(29) is bonded in a trigonal planar geometry to one Si(2), one C(30), and one C(34) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-C(34) bond length is 1.39 Å. In the fourteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(17) atom. The C(30)-H(17) bond length is 0.95 Å. In the fifteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(18) atom. The C(31)-C(32) bond length is 1.38 Å. The C(31)-H(18) bond length is 0.95 Å. In the sixteenth C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(35) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(35) bond length is 1.49 Å. In the seventeenth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(32), one C(34), and one H(19) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-H(19) bond length is 0.95 Å. In the eighteenth C site, C(34) is bonded in a distorted single-bond geometry to one C(29), one C(33), and one H(20) atom. The C(34)-H(20) bond length is 0.95 Å. In the nineteenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(10), and one O(9) atom. The C(35)-O(10) bond length is 1.26 Å. The C(35)-O(9) bond length is 1.25 Å. In the twentieth C site, C(36) is bonded in a trigonal planar geometry to one Si(2), one C(37), and one C(41) atom. The C(36)-C(37) bond length is 1.41 Å. The C(36)-C(41) bond length is 1.39 Å. In the twenty-first C site, C(37) is bonded in a distorted single-bond geometry to one C(36), one C(38), and one H(21) atom. The C(37)-C(38) bond length is 1.37 Å. The C(37)-H(21) bond length is 0.95 Å. In the twenty-second C site, C(38) is bonded in a distorted trigonal planar geometry to one C(37), one C(39), and one H(22) atom. The C(38)-C(39) bond length is 1.38 Å. The C(38)-H(22) bond length is 0.95 Å. In the twenty-third C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-C(42) bond length is 1.49 Å. In the twenty-fourth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(39), one C(41), and one H(23) atom. The C(40)-C(41) bond length is 1.38 Å. The C(40)-H(23) bond length is 0.95 Å. In the twenty-fifth C site, C(41) is bonded in a distorted single-bond geometry to one C(36), one C(40), and one H(24) atom. The C(41)-H(24) bond length is 0.95 Å. In the twenty-sixth C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(11), and one O(12) atom. The C(42)-O(11) bond length is 1.27 Å. The C(42)-O(12) bond length is 1.25 Å. In the twenty-seventh C site, C(43) is bonded in a trigonal planar geometry to one Si(2), one C(44), and one C(48) atom. The C(43)-C(44) bond length is 1.40 Å. The C(43)-C(48) bond length is 1.39 Å. In the twenty-eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(43) and one H(25) atom. The C(44)-H(25) bond length is 0.95 Å. In the twenty-ninth C site, C(45) is bonded in a distorted single-bond geometry to one C(46) and one H(26) atom. The C(45)-C(46) bond length is 1.37 Å. The C(45)-H(26) bond length is 0.95 Å. In the thirtieth C site, C(46) is bonded in a trigonal planar geometry to one C(45), one C(47), and one C(49) atom. The C(46)-C(47) bond length is 1.39 Å. The C(46)-C(49) bond length is 1.50 Å. In the thirty-first C site, C(47) is bonded in a distorted trigonal planar geometry to one C(46), one C(48), and one H(27) atom. The C(47)-C(48) bond length is 1.37 Å. The C(47)-H(27) bond length is 0.95 Å. In the thirty-second C site, C(48) is bonded in a distorted single-bond geometry to one C(43), one C(47), and one H(28) atom. The C(48)-H(28) bond length is 0.95 Å. In the thirty-third C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(46), one O(13), and one O(14) atom. The C(49)-O(13) bond length is 1.25 Å. The C(49)-O(14) bond length is 1.25 Å. In the thirty-fourth C site, C(50) is bonded in a trigonal planar geometry to one Si(2), one C(51), and one C(55) atom. The C(50)-C(51) bond length is 1.40 Å. The C(50)-C(55) bond length is 1.38 Å. In the thirty-fifth C site, C(51) is bonded in a distorted single-bond geometry to one C(50) and one H(29) atom. The C(51)-H(29) bond length is 0.95 Å. In the thirty-sixth C site, C(52) is bonded in a distorted single-bond geometry to one C(53) and one H(30) atom. The C(52)-C(53) bond length is 1.37 Å. The C(52)-H(30) bond length is 0.95 Å. In the thirty-seventh C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(56) atom. The C(53)-C(54) bond length is 1.37 Å. The C(53)-C(56) bond length is 1.49 Å. In the thirty-eighth C site, C(54) is bonded in a distorted trigonal planar geometry to one C(53), one C(55), and one H(31) atom. The C(54)-C(55) bond length is 1.39 Å. The C(54)-H(31) bond length is 0.95 Å. In the thirty-ninth C site, C(55) is bonded in a distorted trigonal planar geometry to one C(50), one C(54), and one H(32) atom. The C(55)-H(32) bond length is 0.95 Å. In the fortieth C site, C(56) is bonded in a bent 120 degrees geometry to one C(53), one O(15), and one O(16) atom. The C(56)-O(15) bond length is 1.30 Å. The C(56)-O(16) bond length is 1.21 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(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(33) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(34) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(37) atom. In the twelfth H site, H(22) is bonded in a single-bond geometry to one C(38) atom. In the thirteenth H site, H(23) is bonded in a single-bond geometry to one C(40) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(41) atom. In the fifteenth H site, H(25) is bonded in a single-bond geometry to one C(44) atom. In the sixteenth H site, H(26) is bonded in a single-bond geometry to one C(45) atom. In the seventeenth H site, H(27) is bonded in a single-bond geometry to one C(47) atom. In the eighteenth H site, H(28) is bonded in a single-bond geometry to one C(48) atom. In the nineteenth H site, H(29) is bonded in a single-bond geometry to one C(51) atom. In the twentieth H site, H(30) is bonded in a single-bond geometry to one C(52) atom. In the twenty-first H site, H(31) is bonded in a single-bond geometry to one C(54) atom. In the twenty-second H site, H(32) is bonded in a single-bond geometry to one C(55) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one C(7) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Co(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one C(14) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one C(21) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(21) atom. In the seventh O site, O(9) is bonded in a bent 150 degrees geometry to one Co(3) and one C(35) atom. In the eighth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(1) and one C(35) atom. In the ninth O site, O(11) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one C(42) atom. In the tenth O site, O(12) is bonded in a single-bond geometry to one Co(2) and one C(42) atom. In the eleventh O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one C(49) atom. In the twelfth O site, O(14) is bonded in a distorted single-bond geometry to one Co(2) and one C(49) atom. In the thirteenth O site, O(15) is bonded in a single-bond geometry to one C(56) atom. In the fourteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(56) atom. Linkers: 4 [O]C(=O)c1ccc([Si](c2ccc(C([O])=O)cc2)(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 1 [O][C]O[Co]12O[C]O[Co]34(O[C]O1)(O[C]O2)O[C]O[Co](O[C][O])(O[C]O3)O[C]O4 ,1 [C]1O[Co]2(O1)O[C]O[Co]1(O[C]O2)O[C]O[Co]2(O[C]O2)O[C]O1. The MOF has largest included sphere 6.94 A, density 0.94 g/cm3, surface area 4368.29 m2/g, accessible volume 0.66 cm3/g |
KUCDES_clean | LiBH20(C2N)8 crystallizes in the cubic P432 space group. Li(1) is bonded in a tetrahedral geometry to one N(2), one N(4), one N(6), and one N(8) atom. The Li(1)-N(2) bond length is 2.03 Å. The Li(1)-N(4) bond length is 2.04 Å. The Li(1)-N(6) bond length is 2.00 Å. The Li(1)-N(8) bond length is 2.01 Å. B(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(7) atom. The B(1)-N(1) bond length is 1.55 Å. The B(1)-N(3) bond length is 1.55 Å. The B(1)-N(5) bond length is 1.53 Å. The B(1)-N(7) bond length is 1.52 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one N(2) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-C(4) bond length is 1.47 Å. The C(2)-N(2) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(2) atom. The C(3)-N(1) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(3,4,5) atoms. All C(4)-H(3,4,5) bond lengths are 0.98 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(6) atom. The C(5)-N(3) bond length is 1.34 Å. The C(5)-N(4) bond length is 1.31 Å. The C(5)-H(6) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(7), one C(8), and one N(4) atom. The C(6)-C(7) bond length is 1.35 Å. The C(6)-C(8) bond length is 1.50 Å. The C(6)-N(4) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(3), and one H(7) atom. The C(7)-N(3) bond length is 1.37 Å. The C(7)-H(7) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(8,9,10) atoms. All C(8)-H(8,9,10) bond lengths are 0.98 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(11) atom. The C(9)-N(5) bond length is 1.33 Å. The C(9)-N(6) bond length is 1.33 Å. The C(9)-H(11) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(12), and one N(6) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(12) bond length is 1.49 Å. The C(10)-N(6) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(5), and one H(12) atom. The C(11)-N(5) bond length is 1.39 Å. The C(11)-H(12) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(10) and three equivalent H(13,14,15) atoms. All C(12)-H(13,14,15) bond lengths are 0.98 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(16) atom. The C(13)-N(7) bond length is 1.34 Å. The C(13)-N(8) bond length is 1.31 Å. The C(13)-H(16) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one C(16), and one N(8) atom. The C(14)-C(15) bond length is 1.34 Å. The C(14)-C(16) bond length is 1.46 Å. The C(14)-N(8) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(7), and one H(17) atom. The C(15)-N(7) bond length is 1.41 Å. The C(15)-H(17) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal non-coplanar geometry to one C(14) and three equivalent H(18,19,20) atoms. All C(16)-H(18,19,20) bond lengths are 0.98 Å. There are eight inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one B(1), one C(11), and one C(9) atom. In the second N site, N(6) is bonded in a trigonal planar geometry to one Li(1), one C(10), and one C(9) atom. In the third N site, N(7) is bonded in a trigonal planar geometry to one B(1), one C(13), and one C(15) atom. In the fourth N site, N(8) is bonded in a trigonal non-coplanar geometry to one Li(1), one C(13), and one C(14) atom. In the fifth N site, N(1) is bonded in a trigonal planar geometry to one B(1), one C(1), and one C(3) atom. In the sixth N site, N(2) is bonded in a trigonal planar geometry to one Li(1), one C(1), and one C(2) atom. In the seventh N site, N(3) is bonded in a trigonal planar geometry to one B(1), one C(5), and one C(7) atom. In the eighth N site, N(4) is bonded in a trigonal planar geometry to one Li(1), one C(5), and one C(6) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3,4,5) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(8,9,10) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(13,14,15) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(18,19,20) is bonded in a single-bond geometry to one C(16) atom. Linkers: 24 Cc1ncn(c1)[B](n1cnc(c1)C)(n1cnc(c1)C)n1cnc(c1)C. Metal clusters: 24 [Li]. The MOF has largest included sphere 14.57 A, density 0.75 g/cm3, surface area 5749.26 m2/g, accessible volume 0.81 cm3/g |
OFERUN_clean | ZnH10(C2N)4 crystallizes in the cubic I-43m space group. Zn(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Zn(1)-N(1) bond lengths are 1.98 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 1.12 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3) and two equivalent N(1) atoms. The C(2)-C(3) bond length is 1.45 Å. Both C(2)-N(1) bond lengths are 1.36 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one H(3), and two equivalent H(2) atoms. The C(3)-H(3) bond length is 0.94 Å. Both C(3)-H(2) bond lengths are 1.02 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. Linkers: 6 CC1=NC=C[N]1 ,6 CC1=N[CH]C=N1. Metal clusters: 6 [Zn]. The MOF has largest included sphere 11.52 A, density 0.92 g/cm3, surface area 5243.11 m2/g, accessible volume 0.65 cm3/g |
TIRHIL_clean | CrAg(CO2)6 crystallizes in the cubic P2_13 space group. Cr(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. All Cr(1)-O(1) bond lengths are 1.94 Å. All Cr(1)-O(2) bond lengths are 1.95 Å. Ag(1) is bonded in a distorted pentagonal pyramidal geometry to three equivalent O(3) and three equivalent O(4) atoms. All Ag(1)-O(3) bond lengths are 2.50 Å. All Ag(1)-O(4) bond lengths are 2.36 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(3) atom. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.17 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. The C(2)-O(2) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.21 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ag(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ag(1) and one C(2) atom. Linkers: 12 [O]C(=O)C([O])=O. Metal clusters: 4 [Cr] ,4 [Ag]. The MOF has largest included sphere 9.31 A, density 0.76 g/cm3, surface area 3195.60 m2/g, accessible volume 1.02 cm3/g |
KALGEL_clean | Ni2C22N4H16O9(C4H3)4(CH)2 crystallizes in the orthorhombic Fdd2 space group. The structure consists of sixteen 02329_fluka molecules and thirty-two isobutylene molecules inside a Ni2C22N4H16O9 framework. In the Ni2C22N4H16O9 framework, Ni(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), one O(1), one O(2), one O(4), and one O(5) atom. The Ni(1)-N(1) bond length is 2.09 Å. The Ni(1)-N(2) bond length is 2.10 Å. The Ni(1)-O(1) bond length is 2.06 Å. The Ni(1)-O(2) bond length is 2.05 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(5) bond length is 2.10 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(2) bond length is 0.94 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(5) bond length is 0.94 Å. In the third C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(10)-N(2) bond length is 1.36 Å. The C(10)-H(9) bond length is 0.94 Å. In the fourth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(11)-N(2) bond length is 1.31 Å. The C(11)-H(10) bond length is 0.94 Å. In the fifth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(19) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.42 Å. The C(13)-C(19) bond length is 1.53 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(12) atom. The C(14)-H(12) bond length is 0.94 Å. In the seventh C site, C(16) is bonded in a single-bond geometry to one C(17) and one H(14) atom. The C(16)-C(17) bond length is 1.43 Å. The C(16)-H(14) bond length is 0.94 Å. In the eighth 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 1.37 Å. The C(17)-C(20) bond length is 1.54 Å. In the ninth C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(15) atom. The C(18)-H(15) bond length is 0.94 Å. In the tenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(13), one O(1), and one O(2) atom. The C(19)-O(1) bond length is 1.25 Å. The C(19)-O(2) bond length is 1.28 Å. In the eleventh C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.24 Å. The C(20)-O(4) bond length is 1.30 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(10), and one C(11) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.80 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(19) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(19) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(20) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(20) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ni(1) and two equivalent H(1) atoms. Linkers: 2 c1cc([C@H]2[C@H](c3ccncc3)[C@@H](c3ccncc3)[C@@H]2c2ccncc2)ccn1 ,4 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 2 O.O=[C]O[Ni]1O[C]O[Ni](O[C]=O)O[C]O1. RCSR code: dia. The MOF has largest included sphere 6.46 A, density 0.93 g/cm3, surface area 4358.19 m2/g, accessible volume 0.56 cm3/g |
PUWYAI_clean | Na5Co6C17H2O33(CH2)7 crystallizes in the triclinic P-1 space group. The structure consists of fourteen 02329_fluka molecules inside a Na5Co6C17H2O33 framework. In the Na5Co6C17H2O33 framework, there are six inequivalent Na sites. In the first Na site, Na(1) is bonded in an L-shaped geometry to one O(29) and one O(30) atom. The Na(1)-O(29) bond length is 2.46 Å. The Na(1)-O(30) bond length is 2.39 Å. In the second Na site, Na(2) is bonded in a rectangular see-saw-like geometry to one O(20), one O(22), one O(29), and one O(30) atom. The Na(2)-O(20) bond length is 2.55 Å. The Na(2)-O(22) bond length is 2.46 Å. The Na(2)-O(29) bond length is 2.43 Å. The Na(2)-O(30) bond length is 2.39 Å. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(26), one O(27), one O(31), one O(32), and one O(33) atom. The Na(3)-O(26) bond length is 2.73 Å. The Na(3)-O(27) bond length is 2.52 Å. The Na(3)-O(31) bond length is 2.46 Å. The Na(3)-O(32) bond length is 2.44 Å. The Na(3)-O(33) bond length is 2.45 Å. In the fourth Na site, Na(4) is bonded in an L-shaped geometry to one O(28) and one O(33) atom. The Na(4)-O(28) bond length is 2.44 Å. The Na(4)-O(33) bond length is 2.59 Å. In the fifth Na site, Na(5) is bonded in a linear geometry to two equivalent O(25) atoms. Both Na(5)-O(25) bond lengths are 2.38 Å. In the sixth Na site, Na(6) is bonded in an octahedral geometry to two equivalent O(26), two equivalent O(31), and two equivalent O(32) atoms. Both Na(6)-O(26) bond lengths are 2.21 Å. Both Na(6)-O(31) bond lengths are 2.37 Å. Both Na(6)-O(32) bond lengths are 2.48 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted edge-sharing CoO6 pentagonal pyramids. The Co(1)-O(1) bond length is 2.10 Å. The Co(1)-O(2) bond length is 2.14 Å. The Co(1)-O(3) bond length is 2.10 Å. The Co(1)-O(4) bond length is 2.06 Å. The Co(1)-O(5) bond length is 2.08 Å. The Co(1)-O(6) bond length is 2.10 Å. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form distorted edge-sharing CoO6 octahedra. The Co(2)-O(1) bond length is 2.12 Å. The Co(2)-O(10) bond length is 2.12 Å. The Co(2)-O(2) bond length is 2.10 Å. The Co(2)-O(7) bond length is 2.05 Å. The Co(2)-O(8) bond length is 2.08 Å. The Co(2)-O(9) bond length is 2.10 Å. In the third Co site, Co(3) is bonded to one O(11), one O(12), one O(13), one O(2), one O(3), and one O(7) atom to form distorted edge-sharing CoO6 octahedra. The Co(3)-O(11) bond length is 2.09 Å. The Co(3)-O(12) bond length is 2.10 Å. The Co(3)-O(13) bond length is 2.07 Å. The Co(3)-O(2) bond length is 2.10 Å. The Co(3)-O(3) bond length is 2.07 Å. The Co(3)-O(7) bond length is 2.13 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(14), one O(15), one O(16), one O(3), and one O(7) atom to form distorted edge-sharing CoO6 octahedra. The Co(4)-O(1) bond length is 2.12 Å. The Co(4)-O(14) bond length is 2.07 Å. The Co(4)-O(15) bond length is 2.07 Å. The Co(4)-O(16) bond length is 2.08 Å. The Co(4)-O(3) bond length is 2.12 Å. The Co(4)-O(7) bond length is 2.11 Å. In the fifth Co site, Co(5) is bonded in a T-shaped geometry to one O(17), one O(18), and one O(19) atom. The Co(5)-O(17) bond length is 2.07 Å. The Co(5)-O(18) bond length is 2.09 Å. The Co(5)-O(19) bond length is 2.10 Å. In the sixth Co site, Co(6) is bonded in a T-shaped geometry to one O(20), one O(21), and one O(22) atom. The Co(6)-O(20) bond length is 2.15 Å. The Co(6)-O(21) bond length is 2.04 Å. The Co(6)-O(22) bond length is 2.09 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(20) and one O(9) atom. The C(1)-O(20) bond length is 1.26 Å. The C(1)-O(9) bond length is 1.24 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one O(1) atom. The C(3)-O(1) bond length is 1.40 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(21) atom. The C(5)-O(15) bond length is 1.26 Å. The C(5)-O(21) bond length is 1.27 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(24) and one O(6) atom. The C(6)-O(24) bond length is 1.23 Å. The C(6)-O(6) bond length is 1.28 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(16) and one O(25) atom. The C(7)-O(16) bond length is 1.25 Å. The C(7)-O(25) bond length is 1.26 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(12) and one O(7) atom. The C(9)-C(12) bond length is 1.51 Å. The C(9)-O(7) bond length is 1.45 Å. In the seventh C site, C(10) is bonded in a water-like geometry to one C(11) and two equivalent H(7,8) atoms. The C(10)-C(11) bond length is 1.49 Å. Both C(10)-H(7,8) bond lengths are 0.99 Å. In the eighth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one O(10), and one O(22) atom. The C(11)-O(10) bond length is 1.27 Å. The C(11)-O(22) bond length is 1.27 Å. In the ninth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(9), one O(13), and one O(23) atom. The C(12)-O(13) bond length is 1.27 Å. The C(12)-O(23) bond length is 1.25 Å. In the tenth C site, C(13) is bonded in a distorted trigonal planar geometry to one O(12) and one O(18) atom. The C(13)-O(12) bond length is 1.25 Å. The C(13)-O(18) bond length is 1.27 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one O(2) atom. The C(15)-O(2) bond length is 1.43 Å. In the twelfth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one O(19) and one O(4) atom. The C(17)-O(19) bond length is 1.24 Å. The C(17)-O(4) bond length is 1.27 Å. In the thirteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one O(27) and one O(8) atom. The C(18)-O(27) bond length is 1.28 Å. The C(18)-O(8) bond length is 1.27 Å. In the fourteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one O(11) and one O(17) atom. The C(19)-O(11) bond length is 1.26 Å. The C(19)-O(17) bond length is 1.26 Å. In the fifteenth C site, C(21) is bonded in a distorted single-bond geometry to one O(3) atom. The C(21)-O(3) bond length is 1.43 Å. In the sixteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one O(26) and one O(5) atom. The C(23)-O(26) bond length is 1.27 Å. The C(23)-O(5) bond length is 1.25 Å. In the seventeenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(28) atom. The C(24)-O(14) bond length is 1.29 Å. The C(24)-O(28) bond length is 1.24 Å. H(7,8) is bonded in a single-bond geometry to one C(10) atom. There are thirty-three inequivalent O sites. In the first O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Na(3) and one C(18) atom. In the second O site, O(28) is bonded in a distorted bent 150 degrees geometry to one Na(4) and one C(24) atom. In the third O site, O(29) is bonded in an L-shaped geometry to one Na(1) and one Na(2) atom. In the fourth O site, O(30) is bonded in a water-like geometry to one Na(1) and one Na(2) atom. In the fifth O site, O(31) is bonded in an L-shaped geometry to one Na(3) and one Na(6) atom. In the sixth O site, O(32) is bonded in an L-shaped geometry to one Na(3) and one Na(6) atom. In the seventh O site, O(33) is bonded in a bent 120 degrees geometry to one Na(3) and one Na(4) atom. In the eighth O site, O(1) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(4), and one C(3) atom. In the ninth O site, O(2) is bonded to one Co(1), one Co(2), one Co(3), and one C(15) atom to form distorted edge-sharing OCo3C tetrahedra. In the tenth O site, O(3) is bonded to one Co(1), one Co(3), one Co(4), and one C(21) atom to form distorted edge-sharing OCo3C tetrahedra. In the eleventh O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(17) atom. In the twelfth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(23) atom. In the thirteenth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(6) atom. In the fourteenth O site, O(7) is bonded to one Co(2), one Co(3), one Co(4), and one C(9) atom to form distorted edge-sharing OCo3C tetrahedra. In the fifteenth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one C(18) atom. In the sixteenth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the seventeenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(2) and one C(11) atom. In the eighteenth O site, O(11) is bonded in a bent 120 degrees geometry to one Co(3) and one C(19) atom. In the nineteenth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(3) and one C(13) atom. In the twentieth O site, O(13) is bonded in a bent 120 degrees geometry to one Co(3) and one C(12) atom. In the twenty-first O site, O(14) is bonded in a bent 120 degrees geometry to one Co(4) and one C(24) atom. In the twenty-second O site, O(15) is bonded in a bent 120 degrees geometry to one Co(4) and one C(5) atom. In the twenty-third O site, O(16) is bonded in a bent 120 degrees geometry to one Co(4) and one C(7) atom. In the twenty-fourth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Co(5) and one C(19) atom. In the twenty-fifth O site, O(18) is bonded in a bent 120 degrees geometry to one Co(5) and one C(13) atom. In the twenty-sixth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Co(5) and one C(17) atom. In the twenty-seventh O site, O(20) is bonded in a distorted single-bond geometry to one Na(2), one Co(6), and one C(1) atom. In the twenty-eighth O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Co(6) and one C(5) atom. In the twenty-ninth O site, O(22) is bonded in a distorted trigonal planar geometry to one Na(2), one Co(6), and one C(11) atom. In the thirtieth O site, O(23) is bonded in a single-bond geometry to one C(12) atom. In the thirty-first O site, O(24) is bonded in a single-bond geometry to one C(6) atom. In the thirty-second O site, O(25) is bonded in a distorted single-bond geometry to one Na(5) and one C(7) atom. In the thirty-third O site, O(26) is bonded in a 3-coordinate geometry to one Na(3), one Na(6), and one C(23) atom. Linkers: 8 [O]C(=O)CC([O])(CC([O])=O)C([O])=O. Metal clusters: 10 [Na] ,12 [Co]. The MOF has largest included sphere 3.94 A, density 1.53 g/cm3, surface area 3359.83 m2/g, accessible volume 0.19 cm3/g |
NEGZUW_clean | V5Zn3C6N9H6O10 crystallizes in the orthorhombic Pbcn space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(5), one O(7), and one O(9) atom to form distorted VO5 square pyramids that share a cornercorner with one V(2)O5 square pyramid, a cornercorner with one Zn(2)N3O trigonal pyramid, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(2)O5 square pyramid, and an edgeedge with one V(4)O5 square pyramid. The V(1)-O(10) bond length is 1.86 Å. The V(1)-O(2) bond length is 2.04 Å. The V(1)-O(5) bond length is 1.98 Å. The V(1)-O(7) bond length is 2.25 Å. The V(1)-O(9) bond length is 1.79 Å. In the second V site, V(2) is bonded to one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted VO5 square pyramids that share a cornercorner with one V(1)O5 square pyramid, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(1)O5 square pyramid, and an edgeedge with one V(4)O5 square pyramid. The V(2)-O(2) bond length is 1.99 Å. The V(2)-O(5) bond length is 2.01 Å. The V(2)-O(6) bond length is 1.83 Å. The V(2)-O(7) bond length is 2.27 Å. The V(2)-O(8) bond length is 1.83 Å. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(6), one O(7), and one O(9) atom. The V(3)-O(3) bond length is 2.06 Å. The V(3)-O(4) bond length is 1.82 Å. The V(3)-O(6) bond length is 1.87 Å. The V(3)-O(7) bond length is 2.30 Å. The V(3)-O(9) bond length is 1.91 Å. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(4), one O(7), and one O(8) atom to form distorted VO5 square pyramids that share a cornercorner with one V(5)O6 octahedra, a cornercorner with one Zn(2)N3O trigonal pyramid, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(1)O5 square pyramid, and an edgeedge with one V(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 9°. The V(4)-O(1) bond length is 2.04 Å. The V(4)-O(10) bond length is 1.92 Å. The V(4)-O(4) bond length is 1.83 Å. The V(4)-O(7) bond length is 2.31 Å. The V(4)-O(8) bond length is 1.86 Å. In the fifth V site, V(5) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O5 square pyramids, an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O5 square pyramids, and edges with two equivalent V(2)O5 square pyramids. Both V(5)-O(3) bond lengths are 1.69 Å. Both V(5)-O(5) bond lengths are 1.94 Å. Both V(5)-O(7) bond lengths are 2.12 Å. In the sixth V site, V(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form distorted VO6 octahedra that share an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(1)O5 square pyramids, edges with two equivalent V(2)O5 square pyramids, and edges with two equivalent V(4)O5 square pyramids. Both V(6)-O(1) bond lengths are 1.69 Å. Both V(6)-O(2) bond lengths are 1.93 Å. Both V(6)-O(7) bond lengths are 2.11 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(9) atom. The Zn(1)-N(1) bond length is 1.98 Å. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-N(9) bond length is 1.99 Å. In the second Zn site, Zn(2) is bonded to one N(3), one N(4), one N(7), and one O(10) atom to form ZnN3O trigonal pyramids that share a cornercorner with one V(1)O5 square pyramid and a cornercorner with one V(4)O5 square pyramid. The Zn(2)-N(3) bond length is 2.03 Å. The Zn(2)-N(4) bond length is 2.02 Å. The Zn(2)-N(7) bond length is 2.10 Å. The Zn(2)-O(10) bond length is 1.98 Å. In the third Zn site, Zn(3) is bonded in a distorted T-shaped geometry to one N(5), one N(6), and one N(8) atom. The Zn(3)-N(5) bond length is 2.16 Å. The Zn(3)-N(6) bond length is 2.12 Å. The Zn(3)-N(8) bond length is 2.14 Å. There are six 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 1.34 Å. The C(1)-N(3) bond length is 1.30 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(7), and one H(2) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-N(7) bond length is 1.31 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(2), one N(5), and one H(3) atom. The C(3)-N(2) bond length is 1.35 Å. The C(3)-N(5) bond length is 1.31 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(8), one N(9), and one H(4) atom. The C(4)-N(8) bond length is 1.31 Å. The C(4)-N(9) bond length is 1.35 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(6), and one H(5) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-N(6) bond length is 1.32 Å. The C(5)-H(5) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(4), one N(9), and one H(6) atom. The C(6)-N(4) bond length is 1.31 Å. The C(6)-N(9) bond length is 1.34 Å. The C(6)-H(6) bond length is 0.95 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(2), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(3) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Zn(2), one C(1), and one N(5) atom. The N(3)-N(5) bond length is 1.38 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Zn(2), one C(6), and one N(8) atom. The N(4)-N(8) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(3), and one N(3) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(5), and one N(7) atom. The N(6)-N(7) bond length is 1.38 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(2), and one N(6) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(4), and one N(4) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Zn(1), one C(4), 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(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. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one V(4) and one V(6) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one V(1), one V(2), and one V(6) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one V(3) and one V(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one V(1), one V(2), and one V(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one V(3) atom. In the seventh O site, O(7) is bonded to one V(1), one V(2), one V(3), one V(4), one V(5), and one V(6) atom to form edge-sharing OV6 octahedra. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one V(1) and one V(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one V(1), one V(4), and one Zn(2) atom. Linkers: 8 c1nncn1[Zn](n1cnnc1)n1cnnc1. Metal clusters: 2 N1=N[Zn]2N=N[Zn]1N=N2.N1=N[Zn]2N=N[Zn]1N=N2.O1[V]2O[V@]34O[V]5O[V]678(O[V]9O[V@@]%10%11O[V](O[V]1(O6)(O7)(O3)O%10)O[V@@](O9)(O8)O%11)O[V@](O5)(O2)O4 ,2 N1=N[Zn]2N=N[Zn]1N=N2.N1=N[Zn]2N=N[Zn]1N=N2.O1[V]2O[V@]34O[V]5O[V]678(O[V]9O[V@@]%10%11O[V](O[V]1(O6)(O7)(O3)O%10)O[V@@](O9)(O8)O%11)O[V@@](O2)(O5)O4. The MOF has largest included sphere 6.53 A, density 1.41 g/cm3, surface area 2626.29 m2/g, accessible volume 0.37 cm3/g |
ROPVIB_clean | AgH4(CN)4 crystallizes in the monoclinic P2_1/c space group. There are six inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a tetrahedral geometry to one N(1), one N(23), one N(4), and one N(7) atom. The Ag(1)-N(1) bond length is 2.33 Å. The Ag(1)-N(23) bond length is 2.54 Å. The Ag(1)-N(4) bond length is 2.28 Å. The Ag(1)-N(7) bond length is 2.35 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal pyramidal geometry to one N(10), one N(14), one N(5), and one N(9) atom. The Ag(2)-N(10) bond length is 2.33 Å. The Ag(2)-N(14) bond length is 2.65 Å. The Ag(2)-N(5) bond length is 2.33 Å. The Ag(2)-N(9) bond length is 2.30 Å. In the third Ag site, Ag(3) is bonded in a distorted T-shaped geometry to one N(13), one N(2), and one N(20) atom. The Ag(3)-N(13) bond length is 2.39 Å. The Ag(3)-N(2) bond length is 2.24 Å. The Ag(3)-N(20) bond length is 2.25 Å. In the fourth Ag site, Ag(4) is bonded in a distorted see-saw-like geometry to one N(11), one N(16), one N(24), and one N(8) atom. The Ag(4)-N(11) bond length is 2.77 Å. The Ag(4)-N(16) bond length is 2.30 Å. The Ag(4)-N(24) bond length is 2.43 Å. The Ag(4)-N(8) bond length is 2.35 Å. In the fifth Ag site, Ag(5) is bonded in a 3-coordinate geometry to one N(18), one N(3), and one N(6) atom. The Ag(5)-N(18) bond length is 2.39 Å. The Ag(5)-N(3) bond length is 2.67 Å. The Ag(5)-N(6) bond length is 2.30 Å. In the sixth Ag site, Ag(6) is bonded in a tetrahedral geometry to one N(12), one N(17), one N(19), and one N(22) atom. The Ag(6)-N(12) bond length is 2.34 Å. The Ag(6)-N(17) bond length is 2.34 Å. The Ag(6)-N(19) bond length is 2.29 Å. The Ag(6)-N(22) bond length is 2.30 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.31 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.32 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(1), one N(3), and one H(3) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(3) bond length is 1.31 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(5), and one H(4) atom. The C(4)-N(4) bond length is 1.33 Å. The C(4)-N(5) bond length is 1.30 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(5) atom. The C(5)-N(5) bond length is 1.34 Å. The C(5)-N(6) bond length is 1.32 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(4), one N(6), and one H(6) atom. The C(6)-N(4) bond length is 1.31 Å. The C(6)-N(6) bond length is 1.37 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(7), one N(8), and one H(7) atom. The C(7)-N(7) bond length is 1.28 Å. The C(7)-N(8) bond length is 1.36 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(8), one N(9), and one H(8) atom. The C(8)-N(8) bond length is 1.35 Å. The C(8)-N(9) bond length is 1.31 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(7), one N(9), and one H(9) atom. The C(9)-N(7) bond length is 1.35 Å. The C(9)-N(9) bond length is 1.34 Å. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(10) atom. The C(10)-N(10) bond length is 1.36 Å. The C(10)-N(11) bond length is 1.29 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(11), one N(12), and one H(11) atom. The C(11)-N(11) bond length is 1.31 Å. The C(11)-N(12) bond length is 1.34 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(10), one N(12), and one H(12) atom. The C(12)-N(10) bond length is 1.36 Å. The C(12)-N(12) bond length is 1.29 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(13), one N(14), and one H(13) atom. The C(13)-N(13) bond length is 1.31 Å. The C(13)-N(14) bond length is 1.31 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(14), one N(15), and one H(14) atom. The C(14)-N(14) bond length is 1.39 Å. The C(14)-N(15) bond length is 1.27 Å. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(15) atom. The C(15)-N(13) bond length is 1.36 Å. The C(15)-N(15) bond length is 1.36 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(16), one N(17), and one H(16) atom. The C(16)-N(16) bond length is 1.34 Å. The C(16)-N(17) bond length is 1.35 Å. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(17), one N(18), and one H(17) atom. The C(17)-N(17) bond length is 1.33 Å. The C(17)-N(18) bond length is 1.31 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(16), one N(18), and one H(18) atom. The C(18)-N(16) bond length is 1.34 Å. The C(18)-N(18) 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(19), one N(20), and one H(19) atom. The C(19)-N(19) bond length is 1.33 Å. The C(19)-N(20) bond length is 1.31 Å. The C(19)-H(19) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one N(20), one N(21), and one H(20) atom. The C(20)-N(20) bond length is 1.27 Å. The C(20)-N(21) bond length is 1.33 Å. The C(20)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one N(19), one N(21), and one H(21) atom. The C(21)-N(19) bond length is 1.32 Å. The C(21)-N(21) bond length is 1.32 Å. The C(21)-H(21) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one N(22), one N(23), and one H(22) atom. The C(22)-N(22) bond length is 1.35 Å. The C(22)-N(23) bond length is 1.30 Å. The C(22)-H(22) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one N(23), one N(24), and one H(23) atom. The C(23)-N(23) bond length is 1.31 Å. The C(23)-N(24) bond length is 1.30 Å. The C(23)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one N(22), one N(24), and one H(24) atom. The C(24)-N(22) bond length is 1.30 Å. The C(24)-N(24) bond length is 1.34 Å. The C(24)-H(24) bond length is 0.93 Å. There are twenty-four 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(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(3), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted bent 120 degrees geometry to one Ag(5), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(1), one C(4), and one C(6) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ag(2), one C(4), and one C(5) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(5), one C(5), and one C(6) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ag(1), one C(7), and one C(9) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ag(4), one C(7), and one C(8) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ag(2), one C(8), and one C(9) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Ag(2), one C(10), and one C(12) atom. In the eleventh N site, N(11) is bonded in a distorted bent 120 degrees geometry to one Ag(4), one C(10), and one C(11) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Ag(6), one C(11), and one C(12) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Ag(3), one C(13), and one C(15) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(13), and one C(14) atom. In the fifteenth N site, N(15) is bonded in a bent 120 degrees geometry to one C(14) and one C(15) atom. In the sixteenth N site, N(16) is bonded in a trigonal planar geometry to one Ag(4), one C(16), and one C(18) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one Ag(6), one C(16), and one C(17) atom. In the eighteenth N site, N(18) is bonded in a trigonal planar geometry to one Ag(5), one C(17), and one C(18) atom. In the nineteenth N site, N(19) is bonded in a trigonal planar geometry to one Ag(6), one C(19), and one C(21) atom. In the twentieth N site, N(20) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(19), and one C(20) atom. In the twenty-first N site, N(21) is bonded in a bent 120 degrees geometry to one C(20) and one C(21) atom. In the twenty-second N site, N(22) is bonded in a trigonal planar geometry to one Ag(6), one C(22), and one C(24) atom. In the twenty-third N site, N(23) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(22), and one C(23) atom. In the twenty-fourth N site, N(24) is bonded in a trigonal planar geometry to one Ag(4), one C(23), and one C(24) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(21) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(24) atom. Linkers: 32 C1=NC=[N]=C[N]1. Metal clusters: 24 [Ag]. The MOF has largest included sphere 4.80 A, density 1.59 g/cm3, surface area 3361.61 m2/g, accessible volume 0.36 cm3/g |
HICVOG_clean | Zn2C15N5H7O6(HC2N)2 crystallizes in the tetragonal P4_12_12 space group. The structure consists of eight n-methyl methanimine molecules inside a Zn2C15N5H7O6 framework. In the Zn2C15N5H7O6 framework, Zn(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one O(1), one O(2), and one O(3) atom. The Zn(1)-N(1) bond length is 2.12 Å. The Zn(1)-N(3) bond length is 2.02 Å. The Zn(1)-O(1) bond length is 1.98 Å. The Zn(1)-O(2) bond length is 2.40 Å. The Zn(1)-O(3) bond length is 2.02 Å. There are nine inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.33 Å. The C(3)-H(3) bond length is 0.93 Å. In the third C site, C(5) is bonded in a 2-coordinate geometry to one N(3) and one N(4) atom. The C(5)-N(3) bond length is 1.34 Å. The C(5)-N(4) bond length is 1.33 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(10), one C(7), and one H(4) atom. The C(6)-C(10) bond length is 1.38 Å. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(4) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(8) atom. The C(7)-C(11) bond length is 1.39 Å. The C(7)-C(8) bond length is 1.50 Å. In the sixth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7), one O(2), and one O(3) atom. The C(8)-O(2) bond length is 1.24 Å. The C(8)-O(3) bond length is 1.26 Å. In the seventh C site, C(9) is bonded in a bent 120 degrees geometry to one C(10) and two equivalent O(1) atoms. The C(9)-C(10) bond length is 1.50 Å. Both C(9)-O(1) bond lengths are 1.25 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(9) and two equivalent C(6) atoms. In the ninth C site, C(11) is bonded in a single-bond geometry to two equivalent C(7) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(4) is bonded in a water-like geometry to two equivalent C(5) atoms. In the second N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(5), and one N(3) atom. The N(3)-N(3) bond length is 1.35 Å. There are four inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) 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) is bonded in a single-bond geometry to one C(11) atom. There are three 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 C(9) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(8) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(8) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1 ,4 c1cnc(C2=NN=C(c3cnccn3)[N]2)cn1. Metal clusters: 4 O=[C]O[Zn]1=NN=[Zn](O[C]=O)O[C]O1. RCSR code: srs. The MOF has largest included sphere 4.79 A, density 1.26 g/cm3, surface area 3893.31 m2/g, accessible volume 0.42 cm3/g |
SABWEA_clean | Pr2CuC32H12(NO6)4 crystallizes in the triclinic P-1 space group. Pr(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom. The Pr(1)-O(1) bond length is 2.41 Å. The Pr(1)-O(10) bond length is 2.51 Å. The Pr(1)-O(2) bond length is 2.39 Å. The Pr(1)-O(3) bond length is 2.49 Å. The Pr(1)-O(8) bond length is 2.38 Å. The Pr(1)-O(9) bond length is 2.60 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(7) atoms. Both Cu(1)-O(4) bond lengths are 1.91 Å. Both Cu(1)-O(7) bond lengths are 1.96 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-N(1) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.24 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(15) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.39 Å. The C(9)-C(15) bond length is 1.50 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(12), and one C(16) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one N(2) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-N(2) bond length is 1.47 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.25 Å. The C(15)-O(8) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(9) atom. The C(16)-O(10) bond length is 1.27 Å. The C(16)-O(9) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(5), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.21 Å. The N(1)-O(6) bond length is 1.21 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(13), one O(11), and one O(12) atom. The N(2)-O(11) bond length is 1.22 Å. The N(2)-O(12) bond length is 1.21 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Pr(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pr(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Pr(1) and one C(15) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Pr(1) and one C(16) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Pr(1) and one C(16) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc([N+](=O)[O-])c1. Metal clusters: 2 [Pr] ,1 [Cu]. The MOF has largest included sphere 4.53 A, density 1.69 g/cm3, surface area 3313.07 m2/g, accessible volume 0.21 cm3/g |
ODERIZ_clean | PdC6H4(N2O)2(CF)2 crystallizes in the cubic Pn-3m space group. The structure consists of twenty-four fluoromethane molecules inside a PdC6H4(N2O)2 framework. In the PdC6H4(N2O)2 framework, Pd(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Pd(1)-N(1) bond lengths are 1.95 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to two equivalent N(1) and one O(1) atom. Both C(2)-N(1) bond lengths are 1.35 Å. The C(2)-O(1) bond length is 1.25 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Pd(1), one C(1), and one C(2) atom. H(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a single-bond geometry to one C(2) atom. Linkers: 24 O=C1N=C[C](F)C=N1. Metal clusters: 12 [Pd]. The MOF has largest included sphere 5.75 A, density 1.53 g/cm3, surface area 3411.61 m2/g, accessible volume 0.32 cm3/g |
KAVKIC_clean | DyC5H(NO2)2 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), one O(2), one O(3), one O(4), and one O(8) atom. The Dy(1)-N(2) bond length is 2.55 Å. The Dy(1)-N(3) bond length is 2.38 Å. The Dy(1)-O(2) bond length is 2.29 Å. The Dy(1)-O(3) bond length is 2.31 Å. The Dy(1)-O(4) bond length is 2.36 Å. The Dy(1)-O(8) bond length is 2.61 Å. In the second Dy site, Dy(2) is bonded in a 8-coordinate geometry to one N(1), one N(4), one O(1), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The Dy(2)-N(1) bond length is 2.49 Å. The Dy(2)-N(4) bond length is 2.47 Å. The Dy(2)-O(1) bond length is 2.35 Å. The Dy(2)-O(5) bond length is 2.43 Å. The Dy(2)-O(6) bond length is 2.32 Å. The Dy(2)-O(8) bond length is 2.70 Å. There is one shorter (2.46 Å) and one longer (2.52 Å) Dy(2)-O(7) bond length. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one N(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(5) bond length is 1.46 Å. The C(2)-N(2) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one N(1) atom. The C(3)-N(1) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(4)-O(1) bond length is 1.28 Å. The C(4)-O(2) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(2) atom. The C(6)-N(3) bond length is 1.34 Å. The C(6)-N(4) bond length is 1.33 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(10), one C(8), and one N(3) atom. The C(7)-C(10) bond length is 1.48 Å. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(3) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one N(4) atom. The C(8)-C(9) bond length is 1.47 Å. The C(8)-N(4) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(7), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.28 Å. The C(10)-O(8) bond length is 1.26 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Dy(2), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one Dy(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Dy(1), one C(6), and one C(7) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Dy(2), one C(6), and one C(8) atom. 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(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Dy(2) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Dy(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Dy(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Dy(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Dy(1), one Dy(2), and one C(10) atom. Linkers: 7 [O]C(=O)C1=C(C([O])=O)N=C[N]1 ,9 [O]C(=O)[C]1N=CN=C1C([O])=O. Metal clusters: 16 [Dy]. The MOF has largest included sphere 5.02 A, density 2.57 g/cm3, surface area 1891.42 m2/g, accessible volume 0.13 cm3/g |
WOQTUT_clean | FeC5H5O4 crystallizes in the trigonal R-3 space group. Fe(1) is bonded to one H(2), one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing FeHO5 octahedra. The Fe(1)-H(2) bond length is 1.57 Å. The Fe(1)-O(1) bond length is 2.08 Å. There is one shorter (2.07 Å) and one longer (2.33 Å) Fe(1)-O(2) bond length. There is one shorter (1.93 Å) and one longer (2.07 Å) Fe(1)-O(3) bond length. There are five 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 1.41 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(4) bond length is 1.45 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 O(3) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-O(3) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one H(1) atom. The C(4)-H(1) bond length is 0.97 Å. In the fifth C site, C(5) is bonded in a tetrahedral geometry to one H(3), one H(4), one H(5), and one O(4) atom. The C(5)-H(3) bond length is 1.03 Å. The C(5)-H(4) bond length is 1.05 Å. The C(5)-H(5) bond length is 1.05 Å. The C(5)-O(4) bond length is 1.38 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one O(4) atom. The H(2)-O(4) bond length is 0.96 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one C(5) and one H(2) atom. Linkers: 9 [O]C(=O)c1cc([O])c(C([O])=O)cc1[O]. Metal clusters: 18 [Fe]. The MOF has largest included sphere 7.74 A, density 1.38 g/cm3, surface area 3163.71 m2/g, accessible volume 0.39 cm3/g |
YOYPOT_clean | Co2C45H21(N2O)6(CH)18 crystallizes in the trigonal P-31c space group. The structure consists of thirty-six 02329_fluka molecules inside a Co2C45H21(N2O)6 framework. In the Co2C45H21(N2O)6 framework, Co(1) is bonded in an octahedral geometry to three equivalent N(2) and three equivalent O(1) atoms. All Co(1)-N(2) bond lengths are 2.18 Å. All Co(1)-O(1) bond lengths are 2.06 Å. There are nine inequivalent C sites. In the first C site, C(12) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(7) atom. Both C(12)-C(2) bond lengths are 1.38 Å. The C(12)-H(7) bond length is 0.93 Å. In the second C site, C(1) is bonded in a single-bond geometry to one C(11), one C(2), and one H(1) atom. The C(1)-C(11) bond length is 1.39 Å. The C(1)-C(2) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(12), and one N(1) atom. The C(2)-N(1) bond length is 1.44 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(3)-N(1) bond length is 1.36 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(2) bond length is 0.93 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(9) and one N(2) atom. The C(4)-C(9) bond length is 1.40 Å. The C(4)-N(2) bond length is 1.40 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(6) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one N(1) atom. The C(9)-N(1) bond length is 1.39 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11) and two equivalent O(1) atoms. The C(10)-C(11) bond length is 1.51 Å. Both C(10)-O(1) bond lengths are 1.26 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(9) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Co(1), one C(3), and one C(4) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(10) atom. Linkers: 6 [O]C(=O)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1. Metal clusters: 2 [C]1O[Co]2O[C]O[Co](O1)O[C]O2. The MOF has largest included sphere 6.76 A, density 1.12 g/cm3, surface area 4309.06 m2/g, accessible volume 0.38 cm3/g |
GIXGOK_clean | CdC8H4(NO)4(CH)2 crystallizes in the cubic Im-3m space group. The structure consists of ninety-six 02329_fluka molecules inside a CdC8H4(NO)4 framework. In the CdC8H4(NO)4 framework, Cd(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms. Both Cd(1)-N(1) bond lengths are 2.42 Å. Both Cd(1)-N(2) bond lengths are 2.40 Å. Both Cd(1)-O(1) bond lengths are 2.43 Å. Both Cd(1)-O(2) bond lengths are 2.40 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4) and two equivalent O(1) atoms. The C(3)-C(4) bond length is 1.53 Å. Both C(3)-O(1) bond lengths are 1.26 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3) and two equivalent N(1) atoms. Both C(4)-N(1) bond lengths are 1.32 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7) and two equivalent O(2) atoms. The C(6)-C(7) bond length is 1.54 Å. Both C(6)-O(2) bond lengths are 1.24 Å. In the sixth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6) and two equivalent N(2) atoms. Both C(7)-N(2) bond lengths are 1.32 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 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 trigonal planar geometry to one Cd(1), one C(2), and one C(7) atom. 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(2) 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 Cd(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(6) atom. Linkers: 48 [O]C(=O)c1ncccn1. Metal clusters: 24 [Cd]. The MOF has largest included sphere 17.37 A, density 1.04 g/cm3, surface area 3299.63 m2/g, accessible volume 0.62 cm3/g |
NUYWOU_clean | CdC22N5H16O4(CH)3 is Indium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules and four CdC22N5H16O4 clusters. In each CdC22N5H16O4 cluster, Cd(1) is bonded in a pentagonal bipyramidal geometry to one N(3), two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. The Cd(1)-N(3) bond length is 2.33 Å. Both Cd(1)-N(1) bond lengths are 2.28 Å. Both Cd(1)-O(1) bond lengths are 2.49 Å. Both Cd(1)-O(2) bond lengths are 2.40 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-N(1) 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 3-coordinate geometry to one C(1), one N(2), and one H(2) atom. The C(2)-N(2) bond length is 1.38 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(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.32 Å. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one C(9), and one N(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.38 Å. The C(4)-N(2) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4) and one H(4) atom. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(7)-C(10) bond length is 1.51 Å. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(7) and one H(6) atom. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.26 Å. The C(10)-O(2) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(11)-N(3) bond length is 1.32 Å. The C(11)-H(8) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1) and two equivalent C(11) atoms. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(10) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(10) atom. Linkers: 8 [O]C(=O)c1ccc(-n2ccnc2)cc1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 4.73 A, density 1.29 g/cm3, surface area 4659.60 m2/g, accessible volume 0.27 cm3/g |
IFEHUY_clean | MnC4HSO2 crystallizes in the trigonal R-3c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted octahedral geometry to two equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. Both Mn(1)-S(1) bond lengths are 2.49 Å. Both Mn(1)-O(1) bond lengths are 2.28 Å. Both Mn(1)-O(2) bond lengths are 2.15 Å. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent O(1) atoms. Both Mn(2)-S(1) bond lengths are 2.63 Å. Both Mn(2)-O(1) bond lengths are 2.24 Å. There are four inequivalent C sites. In the first 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 1.50 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.41 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(2) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(4)-S(1) bond length is 1.77 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one C(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(2) atom. Linkers: 6 [O]C(=O)c1cc([S])c(C([O])=O)cc1[S]. Metal clusters: 12 [Mn]. The MOF has largest included sphere 11.32 A, density 1.04 g/cm3, surface area 2900.39 m2/g, accessible volume 0.54 cm3/g |
CAVTAW_clean | LaC10P4(NO6)2 crystallizes in the monoclinic P2_1 space group. La(1) is bonded to one O(11), one O(12), one O(2), one O(5), one O(6), and one O(8) atom to form distorted LaO6 pentagonal pyramids that share a cornercorner with one P(1)CO3 tetrahedra, a cornercorner with one P(3)CO3 tetrahedra, corners with two equivalent P(2)CO3 tetrahedra, and corners with two equivalent P(4)CO3 tetrahedra. The La(1)-O(11) bond length is 2.56 Å. The La(1)-O(12) bond length is 2.60 Å. The La(1)-O(2) bond length is 2.57 Å. The La(1)-O(5) bond length is 2.47 Å. The La(1)-O(6) bond length is 2.62 Å. The La(1)-O(8) bond length is 2.64 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a bent 150 degrees geometry to one P(1) and one N(1) atom. The C(1)-P(1) bond length is 1.83 Å. The C(1)-N(1) bond length is 1.49 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one P(2) and one N(2) atom. The C(2)-P(2) bond length is 1.80 Å. The C(2)-N(2) bond length is 1.50 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(4) and one N(1) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-N(1) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3) and one C(5) atom. The C(4)-C(5) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(10) and one C(4) atom. The C(5)-C(10) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a water-like geometry to one P(3) and one N(2) atom. The C(6)-P(3) bond length is 1.84 Å. The C(6)-N(2) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one P(4) and one N(1) atom. The C(7)-P(4) bond length is 1.81 Å. The C(7)-N(1) bond length is 1.50 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one N(2) atom. The C(8)-C(9) bond length is 1.52 Å. The C(8)-N(2) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(5) and one C(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(1)O6 pentagonal pyramid. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.53 Å. In the second P site, P(2) is bonded to one C(2), one O(4), one O(5), and one O(6) atom to form PCO3 tetrahedra that share corners with two equivalent La(1)O6 pentagonal pyramids. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.55 Å. In the third P site, P(3) is bonded to one C(6), one O(7), one O(8), and one O(9) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(1)O6 pentagonal pyramid. The P(3)-O(7) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one C(7), one O(10), one O(11), and one O(12) atom to form PCO3 tetrahedra that share corners with two equivalent La(1)O6 pentagonal pyramids. The P(4)-O(10) bond length is 1.55 Å. The P(4)-O(11) bond length is 1.54 Å. The P(4)-O(12) bond length is 1.55 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal non-coplanar geometry to one C(1), one C(3), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(2), one C(6), and one C(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one La(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one La(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one La(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(4) atom. Linkers: 2 [O]P([O])(=O)[C]N([C][C][C][C][C][C]N([C]P([O])([O])=O)[C]P([O])([O])=O)[C]P([O])([O])=O ,4 [O]P([O])[C]N([C][C][C][C][C][C]N([C]P([O])([O])=O)[C]P([O])([O])=O)[C]P([O])[O]. Metal clusters: 2 [La]. The MOF has largest included sphere 4.20 A, density 1.55 g/cm3, surface area 3929.56 m2/g, accessible volume 0.23 cm3/g |
TIXMET_clean | Zn5P6(HO5)4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(4), one O(5), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(4) bond length is 1.92 Å. The Zn(1)-O(5) bond length is 1.96 Å. The Zn(1)-O(9) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(10), one O(3), and one O(8) atom to form ZnO4 tetrahedra that share corners with two equivalent P(3)HO3 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The Zn(2)-O(1) bond length is 1.87 Å. The Zn(2)-O(10) bond length is 1.99 Å. The Zn(2)-O(3) bond length is 1.85 Å. The Zn(2)-O(8) bond length is 1.95 Å. In the third Zn site, Zn(3) is bonded to two equivalent O(6) and two equivalent O(7) atoms to form ZnO4 tetrahedra that share corners with four equivalent P(2)HO3 tetrahedra. Both Zn(3)-O(6) bond lengths are 1.95 Å. Both Zn(3)-O(7) bond lengths are 1.95 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 Zn(1)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.64 Å. The P(1)-O(2) bond length is 1.50 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 H(1), one O(5), one O(6), and one O(7) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra and corners with two equivalent Zn(3)O4 tetrahedra. The P(2)-H(1) bond length is 1.34 Å. The P(2)-O(5) bond length is 1.48 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.50 Å. In the third P site, P(3) is bonded to one H(2), one O(10), one O(8), and one O(9) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(3)-H(2) bond length is 1.35 Å. The P(3)-O(10) bond length is 1.48 Å. The P(3)-O(8) bond length is 1.49 Å. The P(3)-O(9) bond length is 1.49 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(3) atom. There are ten inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the second O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(2) atom. In the third O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(2) atom. In the fourth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one P(3) atom. In the fifth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(3) atom. In the sixth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(3) atom. In the seventh O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the tenth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(1) atom. Linkers: 8 [O]P([O])([O])=O ,16 [O][PH]([O])=O. Metal clusters: 20 [Zn]. The MOF has largest included sphere 7.37 A, density 1.43 g/cm3, surface area 2971.36 m2/g, accessible volume 0.47 cm3/g |
UJAQAY_clean | Mn3C32H14(NO8)2(C3H2O2)2 crystallizes in the monoclinic C2/c space group. The structure consists of eight dimethoxymethane molecules inside a Mn3C32H14(NO8)2 framework. In the Mn3C32H14(NO8)2 framework, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one N(1), one O(1), one O(4), one O(7), one O(8), and one O(9) atom. The Mn(1)-N(1) bond length is 2.27 Å. The Mn(1)-O(1) bond length is 2.08 Å. The Mn(1)-O(4) bond length is 2.45 Å. The Mn(1)-O(7) bond length is 2.66 Å. The Mn(1)-O(8) bond length is 2.19 Å. The Mn(1)-O(9) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms. Both Mn(2)-O(10) bond lengths are 2.15 Å. Both Mn(2)-O(2) bond lengths are 2.17 Å. Both Mn(2)-O(7) bond lengths are 2.18 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(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 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-C(6) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.31 Å. The C(5)-O(4) bond length is 1.21 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(8)-H(4) bond length is 0.95 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(7) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.95 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.51 Å. The C(12)-C(14) bond length is 1.39 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(7), and one O(8) atom. The C(13)-O(7) bond length is 1.26 Å. The C(13)-O(8) bond length is 1.26 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(8) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(8) bond length is 0.95 Å. In the twelfth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(17) atom. The C(15)-C(16) bond length is 1.50 Å. The C(15)-C(17) bond length is 1.38 Å. In the thirteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(15), one O(10), and one O(9) atom. The C(16)-O(10) bond length is 1.24 Å. The C(16)-O(9) bond length is 1.28 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15) and one H(9) atom. The C(17)-H(9) bond length is 0.95 Å. In the fifteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one N(1) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-N(1) bond length is 1.24 Å. In the sixteenth C site, C(19) is bonded in a single-bond geometry to one C(18) atom. N(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(18) atom. There are seven 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 linear geometry to one O(3) and one O(9) atom. The H(2)-O(3) bond length is 1.02 Å. The H(2)-O(9) bond length is 1.53 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a 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 distorted bent 150 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(5) and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mn(1) and one C(5) atom. In the fifth O site, O(7) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(2), and one C(13) atom. In the sixth O site, O(8) is bonded in a water-like geometry to one Mn(1) and one C(13) atom. In the seventh O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(16), and one H(2) atom. In the eighth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(16) atom. Linkers: 4 [O]C(=O)c1cc(OCOc2cc(C([O])=O)cc(C(=O)O)c2)cc(C([O])=O)c1. Metal clusters: 6 [Mn]. The MOF has largest included sphere 3.86 A, density 1.41 g/cm3, surface area 3815.19 m2/g, accessible volume 0.31 cm3/g |
COTVUE_clean | Dy2C28H13O13 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(6), and one O(9) atom. The Dy(1)-O(1) bond length is 2.34 Å. The Dy(1)-O(10) bond length is 2.36 Å. The Dy(1)-O(3) bond length is 2.46 Å. The Dy(1)-O(4) bond length is 2.42 Å. The Dy(1)-O(6) bond length is 2.28 Å. The Dy(1)-O(9) bond length is 2.48 Å. In the second Dy site, Dy(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(2), one O(5), one O(7), and one O(8) atom. The Dy(2)-O(11) bond length is 2.40 Å. The Dy(2)-O(12) bond length is 2.45 Å. The Dy(2)-O(13) bond length is 2.35 Å. The Dy(2)-O(2) bond length is 2.28 Å. The Dy(2)-O(5) bond length is 2.32 Å. The Dy(2)-O(7) bond length is 2.46 Å. The Dy(2)-O(8) bond length is 2.35 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(6) bond length is 1.41 Å. The C(1)-C(7) bond length is 1.46 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.46 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.46 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.22 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.22 Å. In the ninth C site, C(9) is bonded in a linear geometry to one C(10) and one C(5) atom. The C(9)-C(10) bond length is 1.17 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 1.44 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 1.42 Å. The C(11)-C(16) bond length is 1.37 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(4) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(4) 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 1.37 Å. The C(13)-C(17) bond length is 1.48 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(5) atom. The C(14)-C(15) bond length is 1.43 Å. The C(14)-H(5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.44 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(17)-O(5) bond length is 1.32 Å. The C(17)-O(6) bond length is 1.29 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(15), one O(7), and one O(8) atom. The C(18)-O(7) bond length is 1.21 Å. The C(18)-O(8) bond length is 1.21 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(25) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(24) bond length is 1.41 Å. The C(19)-C(25) bond length is 1.50 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(7) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(7) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(27) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(27) bond length is 1.43 Å. In the twenty-second C site, C(22) is bonded in a single-bond geometry to one C(21), one C(23), and one H(8) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-H(8) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(26) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-C(26) bond length is 1.48 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(9) atom. The C(24)-H(9) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a bent 120 degrees geometry to one C(19), one O(10), and one O(9) atom. The C(25)-O(10) bond length is 1.24 Å. The C(25)-O(9) bond length is 1.27 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(11), and one O(12) atom. The C(26)-O(11) bond length is 1.18 Å. The C(26)-O(12) bond length is 1.34 Å. In the twenty-seventh C site, C(27) is bonded in a linear geometry to one C(21) and one C(27) atom. The C(27)-C(27) bond length is 1.16 Å. In the twenty-eighth C site, C(28) is bonded in a tetrahedral geometry to three equivalent H(10,11,12) and one O(13) atom. All C(28)-H(10,11,12) bond lengths are 0.96 Å. The C(28)-O(13) bond length is 1.54 Å. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(10,11,12) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one O(13) atom. The H(13)-O(13) bond length is 0.85 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(7) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Dy(2) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Dy(1) and one C(8) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Dy(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Dy(2) and one C(17) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(17) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Dy(2) and one C(18) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Dy(2) and one C(18) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Dy(1) and one C(25) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Dy(1) and one C(25) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Dy(2) and one C(26) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Dy(2) and one C(26) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Dy(2), one C(28), and one H(13) atom. Linkers: 6 [O]C(=O)c1cc(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 4 CO.O=[C]O[Dy]12(O[C]O1)O[C]O[Dy]13(O[C]O2)(O[C]O1)O[C]O3. The MOF has largest included sphere 5.96 A, density 1.33 g/cm3, surface area 3336.92 m2/g, accessible volume 0.40 cm3/g |
LURLOB_clean | CrC8H4O5 crystallizes in the orthorhombic Imma space group. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Cr(1)-O(2) bond lengths are 1.75 Å. All Cr(1)-O(1) bond lengths are 2.04 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one H(1) atom. The C(1)-C(1) bond length is 1.46 Å. The C(1)-C(2) bond length is 1.36 Å. The C(1)-H(1) bond length is 1.16 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. The C(2)-C(3) bond length is 1.43 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(2) and two equivalent O(1) atoms. Both C(3)-O(1) bond lengths are 1.15 Å. 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(2) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one C(3) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 [Cr]. The MOF has largest included sphere 7.39 A, density 1.00 g/cm3, surface area 3716.07 m2/g, accessible volume 0.57 cm3/g |
DAMDUT_clean | ZnC4H4(NI)2(ZnC16N5H10I2)2 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ZnC16N5H10I2 clusters and eight ZnC4H4(NI)2 clusters. In eight of the ZnC16N5H10I2 clusters, Zn(2) is bonded in a tetrahedral geometry to one N(3), one N(8), one I(3), and one I(4) atom. The Zn(2)-N(3) bond length is 2.07 Å. The Zn(2)-N(8) bond length is 2.06 Å. The Zn(2)-I(3) bond length is 2.52 Å. The Zn(2)-I(4) bond length is 2.55 Å. There are sixteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-C(6) bond length is 1.50 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one N(4), and one N(5) atom. The C(6)-N(4) bond length is 1.33 Å. The C(6)-N(5) bond length is 1.30 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(9), one N(5), and one N(6) atom. The C(7)-C(9) bond length is 1.48 Å. The C(7)-N(5) bond length is 1.34 Å. The C(7)-N(6) bond length is 1.33 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(14), one N(4), and one N(6) atom. The C(8)-C(14) bond length is 1.48 Å. The C(8)-N(4) bond length is 1.34 Å. The C(8)-N(6) bond length is 1.33 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(7) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(13) bond length is 1.40 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(5) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(6) atom. The C(11)-N(3) bond length is 1.33 Å. The C(11)-H(6) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(7) atom. The C(12)-N(3) bond length is 1.34 Å. The C(12)-H(7) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(8) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(18) bond length is 1.39 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(18)-H(12) bond length is 0.95 Å. In the fifteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(17) atom. The C(27)-N(8) bond length is 1.33 Å. The C(27)-H(17) bond length is 0.95 Å. In the sixteenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(20) atom. The C(31)-N(8) bond length is 1.34 Å. The C(31)-H(20) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(11), and one C(12) atom. In the second N site, N(5) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. In the third N site, N(6) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(6) and one C(8) atom. In the fifth N site, N(8) is bonded in a trigonal planar geometry to one Zn(2), one C(27), and one C(31) atom. There are ten inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(31) atom. There are two inequivalent I sites. In the first I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the second I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. In eight of the ZnC16N5H10I2 clusters, Zn(3) is bonded in a distorted tetrahedral geometry to one N(2), one N(7), one I(5), and one I(6) atom. The Zn(3)-N(2) bond length is 2.07 Å. The Zn(3)-N(7) bond length is 2.06 Å. The Zn(3)-I(5) bond length is 2.55 Å. The Zn(3)-I(6) bond length is 2.53 Å. There are sixteen inequivalent C sites. In the first C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(16)-N(2) bond length is 1.33 Å. The C(16)-H(10) bond length is 0.95 Å. In the second C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(17)-N(2) bond length is 1.35 Å. The C(17)-H(11) bond length is 0.95 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(13) atom. The C(19)-N(7) bond length is 1.33 Å. The C(19)-H(13) bond length is 0.95 Å. In the fourth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(14) bond length is 0.95 Å. In the fifth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-C(24) bond length is 1.49 Å. In the sixth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one H(15) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(15) bond length is 0.95 Å. In the seventh C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(7), and one H(16) atom. The C(23)-N(7) bond length is 1.33 Å. The C(23)-H(16) bond length is 0.95 Å. In the eighth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(21), one N(10), and one N(12) atom. The C(24)-N(10) bond length is 1.34 Å. The C(24)-N(12) bond length is 1.34 Å. In the ninth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(32), one N(11), and one N(12) atom. The C(25)-C(32) bond length is 1.51 Å. The C(25)-N(11) bond length is 1.32 Å. The C(25)-N(12) bond length is 1.32 Å. In the tenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(29), one N(10), and one N(11) atom. The C(26)-C(29) bond length is 1.47 Å. The C(26)-N(10) bond length is 1.32 Å. The C(26)-N(11) bond length is 1.36 Å. In the eleventh C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(28)-C(29) bond length is 1.38 Å. The C(28)-H(18) bond length is 0.95 Å. In the twelfth C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.38 Å. In the thirteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(19) atom. The C(30)-H(19) bond length is 0.95 Å. In the fourteenth C site, C(32) is bonded in a trigonal planar geometry to one C(25), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.35 Å. The C(32)-C(36) bond length is 1.37 Å. In the fifteenth C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(21) atom. The C(33)-H(21) bond length is 0.95 Å. In the sixteenth C site, C(36) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(36)-H(24) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(16), and one C(17) atom. In the second N site, N(7) is bonded in a trigonal planar geometry to one Zn(3), one C(19), and one C(23) atom. In the third N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(26) atom. In the fourth N site, N(11) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. In the fifth N site, N(12) is bonded in a bent 120 degrees geometry to one C(24) and one C(25) atom. There are ten inequivalent H sites. In the first H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the second H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the eighth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the tenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. There are two inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(9), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-N(9) bond length is 2.05 Å. The Zn(1)-I(1) bond length is 2.54 Å. The Zn(1)-I(2) bond length is 2.54 Å. There are four inequivalent C sites. In the first C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(22) atom. The C(34)-N(9) bond length is 1.32 Å. The C(34)-H(22) bond length is 0.95 Å. In the second C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(23) atom. The C(35)-N(9) bond length is 1.30 Å. The C(35)-H(23) bond length is 0.95 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 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(1), and one C(5) atom. In the second N site, N(9) is bonded in a trigonal planar geometry to one Zn(1), one C(34), and one C(35) atom. There are four inequivalent H sites. In the first H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the second H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the third H site, H(1) 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. There are two inequivalent I sites. In the first I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.36 A, density 1.20 g/cm3, surface area 3314.14 m2/g, accessible volume 0.49 cm3/g |
YANBAR02_clean | Co(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(2), one O(6), one O(7), and one O(9) atom to form edge-sharing CoO6 octahedra. The Co(1)-O(10) bond length is 2.06 Å. The Co(1)-O(11) bond length is 2.12 Å. The Co(1)-O(2) bond length is 2.13 Å. The Co(1)-O(6) bond length is 2.11 Å. The Co(1)-O(7) bond length is 2.07 Å. The Co(1)-O(9) bond length is 2.13 Å. In the second Co site, Co(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 65-66°. The Co(2)-O(11) bond length is 2.12 Å. The Co(2)-O(2) bond length is 2.12 Å. The Co(2)-O(4) bond length is 2.08 Å. The Co(2)-O(6) bond length is 2.10 Å. The Co(2)-O(8) bond length is 2.10 Å. The Co(2)-O(9) bond length is 2.14 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Co(3)-O(1) bond lengths are 2.09 Å. Both Co(3)-O(3) bond lengths are 2.08 Å. Both Co(3)-O(8) bond lengths are 2.14 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Co(4)-O(12) bond lengths are 2.08 Å. Both Co(4)-O(4) bond lengths are 2.15 Å. Both Co(4)-O(5) bond lengths are 2.10 Å. There are six 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 0.93 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.28 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 0.93 Å. The C(2)-O(3) bond length is 1.24 Å. The C(2)-O(4) bond length is 1.29 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 0.93 Å. The C(3)-O(5) bond length is 1.24 Å. The C(3)-O(6) bond length is 1.28 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 0.93 Å. The C(4)-O(7) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.27 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 0.93 Å. The C(5)-O(10) bond length is 1.24 Å. The C(5)-O(9) bond length is 1.28 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 0.93 Å. The C(6)-O(11) bond length is 1.28 Å. The C(6)-O(12) bond length is 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(3) and one C(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(1) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Co]. The MOF has largest included sphere 5.00 A, density 1.73 g/cm3, surface area 2635.98 m2/g, accessible volume 0.29 cm3/g |
WARFAY05_clean | ZnC16NH12O4 is alpha Po structured and crystallizes in the tetragonal I4/mcm space group. The structure is zero-dimensional and consists of four ZnC16NH12O4 clusters. Zn(1) is bonded in a distorted square pyramidal geometry to one N(1) and four equivalent O(1) atoms. The Zn(1)-N(1) bond length is 2.05 Å. All Zn(1)-O(1) bond lengths are 2.04 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(1)-C(5) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.94 Å. In the second C site, C(2) is bonded in a 2-coordinate geometry to one N(1), one H(2), and one H(3) atom. The C(2)-N(1) bond length is 1.46 Å. The C(2)-H(2) bond length is 0.98 Å. The C(2)-H(3) bond length is 0.98 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one N(1), one H(2), and one H(3) atom. The C(3)-N(1) bond length is 1.42 Å. The C(3)-H(2) bond length is 1.17 Å. The C(3)-H(3) bond length is 0.82 Å. In the fourth 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 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(1) atoms. N(1) is bonded in a 9-coordinate geometry to one Zn(1), four equivalent C(2), and four equivalent C(3) atoms. There are three inequivalent H sites. In the first H site, H(3) is bonded in a 2-coordinate geometry to one C(2) and one C(3) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(2) is bonded in a 2-coordinate geometry to one C(2) and one C(3) atom. O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. Linkers: 1 [N]C1[CH][CH][CH][CH][CH][CH][CH]1.[N]C1[CH][CH][CH][CH][CH][CH][CH]1 ,2 [CH]1[CH][CH][CH][CH][CH][CH][CH]1.[N].[N]C1[CH][CH][CH][CH][CH][CH][CH]1 ,8 [O]C(=O)c1ccc(C([O])=O)cc1 ,1 [CH]1[C@@H]2[CH][C@H]3[N@]42[C@@H]1[CH][C@H]4[CH]3.[CH]1[CH][CH][CH][CH][CH][CH][CH]1.[N]. Metal clusters: 4 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 7.97 A, density 1.06 g/cm3, surface area 3139.78 m2/g, accessible volume 0.59 cm3/g |
YOCDUR_clean | ZnC11H5O4 crystallizes in the tetragonal I-4 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(15), one O(7), and one O(9) atom. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(15) bond length is 2.00 Å. The Zn(1)-O(7) bond length is 1.94 Å. The Zn(1)-O(9) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded in a distorted T-shaped geometry to one O(13), one O(16), and one O(5) atom. The Zn(2)-O(13) bond length is 2.08 Å. The Zn(2)-O(16) bond length is 2.09 Å. The Zn(2)-O(5) bond length is 2.06 Å. In the third Zn site, Zn(3) is bonded in a rectangular see-saw-like geometry to one O(10), one O(12), one O(3), and one O(6) atom. The Zn(3)-O(10) bond length is 2.06 Å. The Zn(3)-O(12) bond length is 2.02 Å. The Zn(3)-O(3) bond length is 2.06 Å. The Zn(3)-O(6) bond length is 2.18 Å. In the fourth Zn site, Zn(4) is bonded in a distorted tetrahedral geometry to one O(2), one O(4), one O(6), and one O(8) atom. The Zn(4)-O(2) bond length is 1.96 Å. The Zn(4)-O(4) bond length is 1.97 Å. The Zn(4)-O(6) bond length is 2.00 Å. The Zn(4)-O(8) bond length is 1.98 Å. There are forty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(32), one C(9), and one H(5) atom. The C(1)-C(32) bond length is 1.40 Å. The C(1)-C(9) bond length is 1.39 Å. The C(1)-H(5) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(8) atom. The C(2)-C(14) bond length is 1.49 Å. The C(2)-C(18) bond length is 1.42 Å. The C(2)-C(8) bond length is 1.41 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(20), one C(37), and one C(6) atom. The C(3)-C(20) bond length is 1.51 Å. The C(3)-C(37) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(10), and one O(15) atom. The C(4)-C(32) bond length is 1.50 Å. The C(4)-O(10) bond length is 1.26 Å. The C(4)-O(15) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(11), one C(37), and one H(3) atom. The C(5)-C(11) bond length is 1.36 Å. The C(5)-C(37) bond length is 1.36 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(13), one C(3), and one H(9) atom. The C(6)-C(13) bond length is 1.38 Å. The C(6)-H(9) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(24) atom. The C(7)-C(10) bond length is 1.39 Å. The C(7)-C(15) bond length is 1.49 Å. The C(7)-C(24) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2), one C(36), and one H(11) atom. The C(8)-C(36) bond length is 1.40 Å. The C(8)-H(11) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(1), one C(14), and one C(17) atom. The C(9)-C(14) bond length is 1.39 Å. The C(9)-C(17) bond length is 1.48 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(12), one C(7), and one H(16) atom. The C(10)-C(12) bond length is 1.36 Å. The C(10)-H(16) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(5) atom. The C(11)-C(12) bond length is 1.52 Å. The C(11)-C(13) bond length is 1.42 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(29) atom. The C(12)-C(29) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11), one C(6), and one H(2) atom. The C(13)-H(2) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(2), one C(25), and one C(9) atom. The C(14)-C(25) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(7) atom. The C(15)-O(5) bond length is 1.25 Å. The C(15)-O(7) bond length is 1.25 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(19), one C(33), and one C(44) atom. The C(16)-C(19) bond length is 1.37 Å. The C(16)-C(33) bond length is 1.54 Å. The C(16)-C(44) bond length is 1.37 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(21), one C(43), and one C(9) atom. The C(17)-C(21) bond length is 1.41 Å. The C(17)-C(43) bond length is 1.42 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(2) and one H(17) atom. The C(18)-H(17) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(16), one C(21), and one H(4) atom. The C(19)-C(21) bond length is 1.41 Å. The C(19)-H(4) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(13), and one O(9) atom. The C(20)-O(13) bond length is 1.23 Å. The C(20)-O(9) bond length is 1.26 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(20) atom. The C(21)-H(20) 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(30), one C(42), and one H(18) atom. The C(22)-C(30) bond length is 1.42 Å. The C(22)-C(42) bond length is 1.37 Å. The C(22)-H(18) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(24), one C(29), and one H(6) atom. The C(23)-C(24) bond length is 1.42 Å. The C(23)-C(29) bond length is 1.39 Å. The C(23)-H(6) 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(40), and one C(7) atom. The C(24)-C(40) bond length is 1.47 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(14), one C(28), and one H(10) atom. The C(25)-C(28) bond length is 1.40 Å. The C(25)-H(10) 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 C(38), one O(11), and one O(8) atom. The C(26)-C(38) bond length is 1.55 Å. The C(26)-O(11) bond length is 1.27 Å. The C(26)-O(8) bond length is 1.23 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(12), and one O(2) atom. The C(27)-C(30) bond length is 1.50 Å. The C(27)-O(12) bond length is 1.26 Å. The C(27)-O(2) bond length is 1.26 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(25), one C(32), and one C(39) atom. The C(28)-C(32) bond length is 1.41 Å. The C(28)-C(39) bond length is 1.46 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(12), one C(23), and one C(35) atom. The C(29)-C(35) bond length is 1.48 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(22), one C(27), and one C(34) atom. The C(30)-C(34) bond length is 1.37 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(38) and one H(14) atom. The C(31)-C(38) bond length is 1.36 Å. The C(31)-H(14) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(1), one C(28), and one C(4) atom. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(1), and one O(16) atom. The C(33)-O(1) bond length is 1.25 Å. The C(33)-O(16) bond length is 1.25 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(30), one C(41), and one H(12) atom. The C(34)-C(41) bond length is 1.40 Å. The C(34)-H(12) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(29), one C(41), and one C(42) atom. The C(35)-C(41) bond length is 1.41 Å. The C(35)-C(42) bond length is 1.39 Å. In the thirty-sixth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(38), one C(8), and one H(1) atom. The C(36)-C(38) bond length is 1.38 Å. The C(36)-H(1) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(19) atom. The C(37)-H(19) bond length is 0.93 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(26), one C(31), and one C(36) atom. In the thirty-ninth C site, C(39) is bonded in a bent 120 degrees geometry to one C(28), one O(14), and one O(6) atom. The C(39)-O(14) bond length is 1.23 Å. The C(39)-O(6) bond length is 1.31 Å. In the fortieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(3), and one O(4) atom. The C(40)-O(3) bond length is 1.26 Å. The C(40)-O(4) bond length is 1.25 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(34), one C(35), and one H(15) atom. The C(41)-H(15) bond length is 0.93 Å. In the forty-second C site, C(42) is bonded in a distorted trigonal planar geometry to one C(22), one C(35), and one H(13) atom. The C(42)-H(13) bond length is 0.93 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(17) and one H(8) atom. The C(43)-H(8) bond length is 0.93 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(16) and one H(7) atom. The C(44)-H(7) bond length is 0.93 Å. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(36) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(13) 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(19) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(44) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(43) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(6) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(42) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(41) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(10) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(18) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(37) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(21) atom. There are sixteen inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one Zn(3) and one C(40) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(15) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(15) atom. In the fourth O site, O(8) is bonded in a water-like geometry to one Zn(4) and one C(26) atom. In the fifth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(20) atom. In the sixth O site, O(10) is bonded in a distorted single-bond geometry to one Zn(3) and one C(4) atom. In the seventh O site, O(11) is bonded in a single-bond geometry to one C(26) atom. In the eighth O site, O(12) is bonded in a distorted single-bond geometry to one Zn(3) and one C(27) atom. In the ninth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(20) atom. In the tenth O site, O(14) is bonded in a single-bond geometry to one C(39) atom. In the eleventh O site, O(15) is bonded in a water-like geometry to one Zn(1) and one C(4) atom. In the twelfth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(33) atom. In the thirteenth O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(33) atom. In the fourteenth O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(27) atom. In the fifteenth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(40) atom. In the sixteenth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Zn(3), one Zn(4), and one C(39) atom. Linkers: 8 [O]C(=O)c1ccc(-c2cc(C([O])=O)c(C([O])=O)cc2-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn](O[C]O[Zn]23O[C]O[Zn](O[C]O2)O[C]O3)O[C]O1. RCSR code: rtl. The MOF has largest included sphere 9.69 A, density 0.66 g/cm3, surface area 4001.78 m2/g, accessible volume 1.06 cm3/g |
DIRPIF_clean | ZnC33NH18O6 crystallizes in the triclinic P-1 space group. The structure consists of a ZnC33NH18O6 framework. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(8) atom. The Zn(1)-O(1) bond length is 2.03 Å. The Zn(1)-O(5) bond length is 1.99 Å. The Zn(1)-O(6) bond length is 1.98 Å. The Zn(1)-O(8) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(11), one O(2), one O(3), and one O(7) atom. The Zn(2)-O(11) bond length is 1.93 Å. The Zn(2)-O(2) bond length is 1.96 Å. The Zn(2)-O(3) bond length is 2.02 Å. The Zn(2)-O(7) bond length is 1.95 Å. There are sixty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(4), and one O(7) atom. The C(1)-C(37) bond length is 1.52 Å. The C(1)-O(4) bond length is 1.24 Å. The C(1)-O(7) bond length is 1.29 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(1), and one O(3) atom. The C(2)-C(44) bond length is 1.48 Å. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(3) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(12), and one O(6) atom. The C(3)-C(51) bond length is 1.50 Å. The C(3)-O(12) bond length is 1.23 Å. The C(3)-O(6) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(52), one O(11), and one O(9) atom. The C(4)-C(52) bond length is 1.51 Å. The C(4)-O(11) bond length is 1.26 Å. The C(4)-O(9) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(11), one C(12), and one H(1) atom. The C(5)-C(11) bond length is 1.42 Å. The C(5)-C(12) bond length is 1.35 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(15), one C(44), and one H(2) atom. The C(6)-C(15) bond length is 1.41 Å. The C(6)-C(44) bond length is 1.38 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(22), and one H(3) atom. The C(7)-C(10) bond length is 1.43 Å. The C(7)-C(22) bond length is 1.35 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(48), one C(62), and one H(4) atom. The C(8)-C(48) bond length is 1.35 Å. The C(8)-C(62) bond length is 1.43 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(9)-C(13) bond length is 1.43 Å. The C(9)-C(15) bond length is 1.41 Å. The C(9)-C(17) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(32), and one C(7) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(32) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(5) atom. The C(11)-C(19) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(49), one C(5), and one N(1) atom. The C(12)-C(49) bond length is 1.43 Å. The C(12)-N(1) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(18), one C(9), and one H(5) atom. The C(13)-C(18) bond length is 1.36 Å. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(20), one C(26), and one C(35) atom. The C(14)-C(20) bond length is 1.44 Å. The C(14)-C(26) bond length is 1.39 Å. The C(14)-C(35) bond length is 1.42 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(6), and one C(9) atom. The C(15)-C(16) bond length is 1.43 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(38), one C(9), and one H(7) atom. The C(17)-C(38) bond length is 1.37 Å. The C(17)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one C(45), and one N(1) atom. The C(18)-C(45) bond length is 1.43 Å. The C(18)-N(1) bond length is 1.43 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(19)-H(8) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(14), one C(30), and one H(9) atom. The C(20)-C(30) bond length is 1.35 Å. The C(20)-H(9) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(25), one C(39), and one N(1) atom. The C(21)-C(25) bond length is 1.43 Å. The C(21)-C(39) bond length is 1.37 Å. The C(21)-N(1) bond length is 1.41 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(24), one C(31), and one C(7) atom. The C(22)-C(24) bond length is 1.50 Å. The C(22)-C(31) bond length is 1.41 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(29), one C(41), and one H(10) atom. The C(23)-C(29) bond length is 1.42 Å. The C(23)-C(41) bond length is 1.34 Å. The C(23)-H(10) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(22), one O(2), and one O(5) atom. The C(24)-O(2) bond length is 1.24 Å. The C(24)-O(5) bond length is 1.25 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(21) and one H(11) atom. The C(25)-H(11) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(14), one C(46), and one C(59) atom. The C(26)-C(46) bond length is 1.44 Å. The C(26)-C(59) bond length is 1.43 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(48), one O(10), and one O(8) atom. The C(27)-C(48) bond length is 1.48 Å. The C(27)-O(10) bond length is 1.22 Å. The C(27)-O(8) bond length is 1.30 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(37), one C(43), and one H(12) atom. The C(28)-C(37) bond length is 1.35 Å. The C(28)-C(43) bond length is 1.42 Å. The C(28)-H(12) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(23), one C(42), and one C(43) atom. The C(29)-C(42) bond length is 1.41 Å. The C(29)-C(43) bond length is 1.41 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(20), one C(54), and one N(2) atom. The C(30)-C(54) bond length is 1.42 Å. The C(30)-N(2) bond length is 1.44 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(22) and one H(13) atom. The C(31)-H(13) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(10) and one H(14) atom. The C(32)-H(14) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(62) and one H(15) atom. The C(33)-C(62) bond length is 1.39 Å. The C(33)-H(15) bond length is 0.93 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(36), one C(40), and one C(47) atom. The C(34)-C(36) bond length is 1.38 Å. The C(34)-C(40) bond length is 1.45 Å. The C(34)-C(47) bond length is 1.40 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(14) and one H(16) atom. The C(35)-H(16) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(34) and one H(17) atom. The C(36)-H(17) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(1), one C(28), and one C(53) atom. The C(37)-C(53) bond length is 1.40 Å. In the thirty-eighth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(17), one C(44), and one H(18) atom. The C(38)-C(44) bond length is 1.42 Å. The C(38)-H(18) bond length is 0.93 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(21), one C(40), and one H(19) atom. The C(39)-C(40) bond length is 1.41 Å. The C(39)-H(19) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(34), one C(39), and one C(66) atom. The C(40)-C(66) bond length is 1.40 Å. In the forty-first C site, C(41) is bonded in a distorted trigonal planar geometry to one C(23), one C(61), and one N(2) atom. The C(41)-C(61) bond length is 1.42 Å. The C(41)-N(2) bond length is 1.43 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(29) and one H(20) atom. The C(42)-H(20) bond length is 0.93 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(28), one C(29), and one C(57) atom. The C(43)-C(57) bond length is 1.42 Å. In the forty-fourth C site, C(44) is bonded in a trigonal planar geometry to one C(2), one C(38), and one C(6) atom. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(18) and one H(21) atom. The C(45)-H(21) bond length is 0.93 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(26), one C(51), and one H(22) atom. The C(46)-C(51) bond length is 1.36 Å. The C(46)-H(22) bond length is 0.93 Å. In the forty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(34), one C(52), and one H(23) atom. The C(47)-C(52) bond length is 1.37 Å. The C(47)-H(23) bond length is 0.93 Å. In the forty-eighth C site, C(48) is bonded in a trigonal planar geometry to one C(27), one C(65), and one C(8) atom. The C(48)-C(65) bond length is 1.43 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(12) and one H(24) atom. The C(49)-H(24) bond length is 0.93 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(51) and one H(25) atom. The C(50)-C(51) bond length is 1.40 Å. The C(50)-H(25) bond length is 0.93 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(3), one C(46), and one C(50) atom. In the fifty-second C site, C(52) is bonded in a trigonal planar geometry to one C(4), one C(47), and one C(64) atom. The C(52)-C(64) bond length is 1.36 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(37) and one H(26) atom. The C(53)-H(26) bond length is 0.93 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(30), one C(59), and one H(27) atom. The C(54)-C(59) bond length is 1.36 Å. The C(54)-H(27) bond length is 0.93 Å. In the fifty-fifth C site, C(55) is bonded in a distorted single-bond geometry to one C(60) and one H(28) atom. The C(55)-C(60) bond length is 1.43 Å. The C(55)-H(28) bond length is 0.93 Å. In the fifty-sixth C site, C(56) is bonded in a distorted single-bond geometry to one C(58), one C(60), and one H(29) atom. The C(56)-C(58) bond length is 1.41 Å. The C(56)-C(60) bond length is 1.37 Å. The C(56)-H(29) bond length is 0.93 Å. In the fifty-seventh C site, C(57) is bonded in a distorted trigonal planar geometry to one C(43), one C(61), and one H(30) atom. The C(57)-C(61) bond length is 1.35 Å. The C(57)-H(30) bond length is 0.93 Å. In the fifty-eighth C site, C(58) is bonded in a trigonal planar geometry to one C(56), one C(62), and one C(63) atom. The C(58)-C(62) bond length is 1.43 Å. The C(58)-C(63) bond length is 1.39 Å. In the fifty-ninth C site, C(59) is bonded in a distorted trigonal planar geometry to one C(26), one C(54), and one H(31) atom. The C(59)-H(31) bond length is 0.93 Å. In the sixtieth C site, C(60) is bonded in a distorted trigonal planar geometry to one C(55), one C(56), and one N(2) atom. The C(60)-N(2) bond length is 1.41 Å. In the sixty-first C site, C(61) is bonded in a distorted single-bond geometry to one C(41), one C(57), and one H(32) atom. The C(61)-H(32) bond length is 0.93 Å. In the sixty-second C site, C(62) is bonded in a trigonal planar geometry to one C(33), one C(58), and one C(8) atom. In the sixty-third C site, C(63) is bonded in a distorted single-bond geometry to one C(58) and one H(33) atom. The C(63)-H(33) bond length is 0.93 Å. In the sixty-fourth C site, C(64) is bonded in a distorted trigonal planar geometry to one C(52), one C(66), and one H(34) atom. The C(64)-C(66) bond length is 1.40 Å. The C(64)-H(34) bond length is 0.93 Å. In the sixty-fifth C site, C(65) is bonded in a distorted single-bond geometry to one C(48) and one H(35) atom. The C(65)-H(35) bond length is 0.93 Å. In the sixty-sixth C site, C(66) is bonded in a distorted single-bond geometry to one C(40), one C(64), and one H(36) atom. The C(66)-H(36) 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 C(12), one C(18), and one C(21) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(30), one C(41), and one C(60) atom. There are thirty-six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(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(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(35) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(38) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(42) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(45) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(46) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(47) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(49) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(50) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(53) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(54) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(55) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(56) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(57) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(59) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(61) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(63) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(64) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(65) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(66) atom. There are twelve 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(24) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(24) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Zn(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(27) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(27) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Zn(2) and one C(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one C(3) atom. Linkers: 3 [O]C(=O)c1ccc2cc(N(c3ccc4cc(C([O])=O)ccc4c3)c3ccc4cc(C([O])=O)ccc4c3)ccc2c1 ,1 [O][C]c1ccc2cc(N(c3ccc4cc([C]=O)ccc4c3)c3ccc4cc(C([O])=O)ccc4c3)ccc2c1. Metal clusters: 2 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O1. RCSR code: sit. The MOF has largest included sphere 8.34 A, density 0.87 g/cm3, surface area 4688.70 m2/g, accessible volume 0.70 cm3/g |
WIPZEC_clean | CdC26H16(NO3)2(C3H2)2 is Indium-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules and four CdC26H16(NO3)2 clusters. In each CdC26H16(NO3)2 cluster, Cd(1) is bonded to one N(1), one N(2), one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form edge-sharing CdN2O5 pentagonal bipyramids. The Cd(1)-N(1) bond length is 2.35 Å. The Cd(1)-N(2) bond length is 2.32 Å. The Cd(1)-O(2) bond length is 2.33 Å. The Cd(1)-O(3) bond length is 2.33 Å. The Cd(1)-O(4) bond length is 2.43 Å. There is one shorter (2.38 Å) and one longer (2.54 Å) Cd(1)-O(1) bond length. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(16) and one H(1) atom. The C(1)-C(16) 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 bent 120 degrees geometry to one C(16), one O(1), and one O(3) atom. The C(2)-C(16) bond length is 1.50 Å. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(3) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(8) atom. The C(3)-C(17) bond length is 1.41 Å. The C(3)-C(18) bond length is 1.37 Å. The C(3)-C(8) bond length is 1.46 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(20), one C(21), and one C(9) atom. The C(4)-C(20) bond length is 1.36 Å. The C(4)-C(21) 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 bent 120 degrees geometry to one C(13), one O(2), and one O(4) atom. The C(5)-C(13) bond length is 1.52 Å. The C(5)-O(2) bond length is 1.23 Å. The C(5)-O(4) bond length is 1.22 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(7)-N(1) bond length is 1.33 Å. The C(7)-H(2) bond length is 0.94 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(25), and one C(3) atom. The C(8)-C(11) bond length is 1.40 Å. The C(8)-C(25) bond length is 1.42 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(14), one C(23), and one C(4) atom. The C(9)-C(14) bond length is 1.39 Å. The C(9)-C(23) bond length is 1.40 Å. In the ninth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(20), one N(2), and one H(3) atom. The C(10)-C(20) bond length is 1.35 Å. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(3) bond length is 0.94 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(14), one C(32), and one C(8) atom. The C(11)-C(14) bond length is 1.39 Å. The C(11)-C(32) bond length is 1.50 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(5) atom. The C(13)-C(22) bond length is 1.37 Å. The C(13)-C(26) bond length is 1.34 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(31), and one C(9) atom. The C(14)-C(31) bond length is 1.52 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(15)-N(2) bond length is 1.33 Å. The C(15)-H(4) bond length is 0.94 Å. In the fourteenth C site, C(16) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(29) atom. The C(16)-C(29) bond length is 1.37 Å. In the fifteenth C site, C(17) is bonded in a single-bond geometry to one C(3) and one H(5) atom. The C(17)-H(5) bond length is 0.94 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(18)-H(6) bond length is 0.94 Å. In the seventeenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(19)-N(1) bond length is 1.28 Å. The C(19)-H(7) bond length is 0.94 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(8) atom. The C(20)-H(8) bond length is 0.94 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(4) and one H(9) atom. The C(21)-H(9) bond length is 0.94 Å. In the twentieth C site, C(22) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(22)-H(10) bond length is 0.94 Å. In the twenty-first C site, C(23) is bonded in a distorted single-bond geometry to one C(9) and one H(11) atom. The C(23)-H(11) bond length is 0.94 Å. In the twenty-second C site, C(25) is bonded in a distorted single-bond geometry to one C(8) and one H(13) atom. The C(25)-H(13) bond length is 0.94 Å. In the twenty-third C site, C(26) is bonded in a distorted single-bond geometry to one C(13) and one H(14) atom. The C(26)-H(14) bond length is 0.94 Å. In the twenty-fourth C site, C(29) is bonded in a distorted single-bond geometry to one C(16) and one H(17) atom. The C(29)-H(17) bond length is 0.94 Å. In the twenty-fifth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(14), one H(19), and one O(5) atom. The C(31)-H(19) bond length is 0.94 Å. The C(31)-O(5) bond length is 1.25 Å. In the twenty-sixth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(11), one H(20), and one O(6) atom. The C(32)-H(20) bond length is 0.94 Å. The C(32)-O(6) bond length is 1.21 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(19), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(10), and one C(15) atom. 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(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(19) 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) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded in an L-shaped geometry to one Cd(1) and one C(5) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cd(1) and one C(5) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cd(1) and one C(2) atom. In the fourth O site, O(3) is bonded in a distorted water-like geometry to one Cd(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one C(31) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(32) atom. Linkers: 8 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Cd]2(O1)O[C]O[Cd]1(O[C]O1)O[C]O2. RCSR code: sql. The MOF has largest included sphere 5.46 A, density 1.09 g/cm3, surface area 4520.22 m2/g, accessible volume 0.41 cm3/g |
XAJSEJ_clean | InC21NH8O8CH crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of four 02329_fluka molecules inside a InC21NH8O8 framework. In the InC21NH8O8 framework, In(1) is bonded in a distorted hexagonal bipyramidal geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The In(1)-O(1) bond length is 2.33 Å. The In(1)-O(2) bond length is 2.23 Å. The In(1)-O(3) bond length is 2.31 Å. The In(1)-O(4) bond length is 2.23 Å. The In(1)-O(5) bond length is 2.27 Å. The In(1)-O(6) bond length is 2.23 Å. The In(1)-O(7) bond length is 2.25 Å. The In(1)-O(8) bond length is 2.23 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(19), one C(2), and one C(6) atom. The C(1)-C(19) bond length is 1.50 Å. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(20), and one C(4) atom. The C(3)-C(20) bond length is 1.48 Å. The C(3)-C(4) bond length is 1.42 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.35 Å. The C(5)-N(1) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(12) and one N(1) atom. The C(7)-C(12) bond length is 1.38 Å. The C(7)-N(1) bond length is 1.38 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(21), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(21) bond length is 1.48 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-H(6) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one C(7) atom. The C(12)-C(13) bond length is 1.42 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(18) bond length is 1.40 Å. In the thirteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one H(7) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(22) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(22) bond length is 1.48 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(8) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one N(1) atom. The C(18)-N(1) bond length is 1.42 Å. In the eighteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(19)-O(1) bond length is 1.26 Å. The C(19)-O(2) bond length is 1.25 Å. In the nineteenth C site, C(20) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.23 Å. The C(20)-O(4) bond length is 1.30 Å. In the twentieth C site, C(21) is bonded in a bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(21)-O(5) bond length is 1.26 Å. The C(21)-O(6) bond length is 1.25 Å. In the twenty-first C site, C(22) is bonded in a bent 120 degrees geometry to one C(15), one O(7), and one O(8) atom. The C(22)-O(7) bond length is 1.25 Å. The C(22)-O(8) bond length is 1.27 Å. N(1) is bonded in a trigonal planar geometry to one C(18), one C(5), and one C(7) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(9) 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 distorted L-shaped geometry to one In(1) and one C(19) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one In(1) and one C(19) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one In(1) and one C(20) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one In(1) and one C(20) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one In(1) and one C(21) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one In(1) and one C(21) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one In(1) and one C(22) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one In(1) and one C(22) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-n2c3ccc(C([O])=O)cc3c3cc(C([O])=O)ccc32)c1. Metal clusters: 4 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: unc. The MOF has largest included sphere 7.98 A, density 0.72 g/cm3, surface area 3762.46 m2/g, accessible volume 0.89 cm3/g |
CAXWAB_clean | FeC4HO3 crystallizes in the trigonal R-3 space group. Fe(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing FeO5 square pyramids. The Fe(1)-O(2) bond length is 2.21 Å. There is one shorter (1.98 Å) and one longer (2.03 Å) Fe(1)-O(1) bond length. There is one shorter (1.95 Å) and one longer (2.09 Å) Fe(1)-O(3) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.45 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 1.44 Å. The C(2)-C(4) bond length is 1.35 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one O(3) atom. The C(3)-C(4) bond length is 1.46 Å. The C(3)-O(3) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one H(1) atom. The C(4)-H(1) bond length is 1.14 Å. H(1) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Fe(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one C(3) atom. Linkers: 3 [O]C(=O)c1cc([O])c(C([O])=O)cc1[O]. Metal clusters: 6 [Fe]. The MOF has largest included sphere 11.48 A, density 1.15 g/cm3, surface area 2377.22 m2/g, accessible volume 0.50 cm3/g |
HAWWAF_clean | DyC12H4(SO4)2 crystallizes in the monoclinic P2_1/c space group. Dy(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Dy(1)-O(1) bond length is 2.35 Å. The Dy(1)-O(2) bond length is 2.27 Å. The Dy(1)-O(3) bond length is 2.34 Å. The Dy(1)-O(4) bond length is 2.33 Å. The Dy(1)-O(5) bond length is 2.55 Å. The Dy(1)-O(6) bond length is 2.36 Å. The Dy(1)-O(7) bond length is 2.41 Å. The Dy(1)-O(8) bond length is 2.44 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one S(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(5) bond length is 1.48 Å. The C(1)-S(1) bond length is 1.72 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 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 1.37 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(3), one C(6), and one S(1) atom. The C(4)-C(6) bond length is 1.47 Å. The C(4)-S(1) bond length is 1.71 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(8), and one S(2) atom. The C(7)-C(11) bond length is 1.48 Å. The C(7)-C(8) bond length is 1.36 Å. The C(7)-S(2) bond length is 1.73 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(12), one C(9), and one S(2) atom. The C(10)-C(12) bond length is 1.48 Å. The C(10)-S(2) bond length is 1.72 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.24 Å. The C(11)-O(6) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.26 Å. The C(12)-O(8) bond length is 1.26 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(1) and one C(4) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(10) and one C(7) atom. There are eight 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(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1) and one C(11) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Dy(1) and one C(11) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Dy(1) and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(12) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 2 O=[C]O[Dy]123(O[C]=O)O[C]O[Dy](O[C]=O)(O[C]=O)(O[C]O1)(O[C]O2)O[C]O3. RCSR code: bcu. The MOF has largest included sphere 5.37 A, density 1.62 g/cm3, surface area 3061.18 m2/g, accessible volume 0.26 cm3/g |
UPIBOM_clean | TbH3(C3O2)3 crystallizes in the tetragonal P4_3 space group. Tb(1) is bonded in a pentagonal pyramidal geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Tb(1)-O(1) bond length is 2.31 Å. The Tb(1)-O(2) bond length is 2.32 Å. The Tb(1)-O(3) bond length is 2.33 Å. The Tb(1)-O(4) bond length is 2.32 Å. The Tb(1)-O(5) bond length is 2.31 Å. The Tb(1)-O(6) bond length is 2.32 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(5), one C(7), and one H(1) atom. The C(1)-C(5) bond length is 1.38 Å. The C(1)-C(7) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.37 Å. The C(2)-C(8) bond length is 1.56 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(6) atom. The C(3)-C(5) bond length is 1.52 Å. The C(3)-O(1) bond length is 1.23 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(2) atom. The C(4)-C(7) bond length is 1.41 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(5)-C(6) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(9) atom. The C(7)-C(9) bond length is 1.51 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(8)-O(2) bond length is 1.24 Å. The C(8)-O(3) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(7), one O(4), and one O(5) atom. The C(9)-O(4) bond length is 1.25 Å. The C(9)-O(5) bond length is 1.23 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Tb(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Tb(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(3) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Tb]. The MOF has largest included sphere 6.96 A, density 1.57 g/cm3, surface area 2636.40 m2/g, accessible volume 0.31 cm3/g |
FIYDOH_clean | V2CoC6N3H6O4(C3H2)3 crystallizes in the monoclinic C2/c space group. The structure consists of twelve 2,3-dimethyl-1,3-butadiene molecules inside a V2CoC6N3H6O4 framework. In the V2CoC6N3H6O4 framework, there are two inequivalent V sites. In the first V site, V(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. The V(1)-O(1) bond length is 1.67 Å. The V(1)-O(2) bond length is 1.78 Å. The V(1)-O(3) bond length is 1.80 Å. In the second V site, V(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. The V(2)-O(2) bond length is 1.80 Å. The V(2)-O(3) bond length is 1.80 Å. The V(2)-O(4) bond length is 1.67 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms. Both Co(1)-N(1) bond lengths are 2.19 Å. Both Co(1)-N(2) bond lengths are 2.26 Å. Both Co(1)-O(1) bond lengths are 2.02 Å. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent O(4) atoms. Both Co(2)-N(3) bond lengths are 2.14 Å. Both Co(2)-O(4) bond lengths are 2.04 Å. There are six inequivalent C sites. In the first C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the second C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(9) bond length is 0.93 Å. In the third C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.33 Å. The C(15)-H(12) bond length is 0.93 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(2), one C(11), and one C(15) 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(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Co(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one Co(2) atom. Linkers: 5 c1cc(-c2ccncc2)ccn1. Metal clusters: 8 [V] ,4 [Co]. The MOF has largest included sphere 4.62 A, density 1.59 g/cm3, surface area 3855.18 m2/g, accessible volume 0.19 cm3/g |
WUJPIC_clean | NaCo2C36H6(NO6)2(CH6)2 crystallizes in the tetragonal P4_2/m space group. The structure consists of four methane;molecular hydrogen molecules inside a NaCo2C36H6(NO6)2 framework. In the NaCo2C36H6(NO6)2 framework, Na(1) is bonded in a distorted octahedral geometry to two equivalent O(3) and four equivalent O(1) atoms. Both Na(1)-O(3) bond lengths are 2.48 Å. All Na(1)-O(1) bond lengths are 2.44 Å. Co(1) is bonded in a 7-coordinate geometry to one N(1), one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Co(1)-N(1) bond length is 2.09 Å. The Co(1)-O(3) bond length is 2.38 Å. The Co(1)-O(4) bond length is 2.04 Å. Both Co(1)-O(1) bond lengths are 2.06 Å. Both Co(1)-O(2) bond lengths are 2.57 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.27 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(10), and one C(3) atom. The C(2)-C(10) bond length is 1.39 Å. The C(2)-C(3) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(11), one C(2), and one H(1) atom. The C(3)-C(11) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(12), one C(5), and one C(7) atom. The C(4)-C(12) bond length is 1.35 Å. The C(4)-C(5) bond length is 1.36 Å. The C(4)-C(7) bond length is 1.06 Å. In the fifth C site, C(5) is bonded in a 2-coordinate geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.03 Å. The C(5)-N(1) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(1) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(12), one C(4), and one C(6) atom. The C(7)-C(12) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(8)-O(3) bond length is 1.23 Å. The C(8)-O(4) bond length is 1.29 Å. In the ninth C site, C(10) is bonded in a single-bond geometry to two equivalent C(2) and one H(5) atom. The C(10)-H(5) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(3) atoms. The C(11)-C(12) bond length is 1.49 Å. In the eleventh C site, C(12) is bonded in a 5-coordinate geometry to one C(11), two equivalent C(4), and two equivalent C(7) atoms. N(1) is bonded in a 5-coordinate geometry to one Co(1), two equivalent C(5), and two equivalent C(6) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(10) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one Co(1), and one C(8) atom. In the second O site, O(4) is bonded in an L-shaped geometry to one Co(1) and one C(8) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one C(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to one Co(1) and one C(1) atom. Linkers: 4 [C]1[C][C]2[N][C]3[C][C][C]3[C][C]12.[O]C(=O)c1c[c]cc(C([O])=O)c1. Metal clusters: 2 C.C.O=[C]O[Co](O[C]=O)O[C]=O.O=[C]O[Co](O[C]=O)O[C]=O.[H].[H].[H].[H].[Na]. The MOF has largest included sphere 6.84 A, density 1.24 g/cm3, surface area 3817.97 m2/g, accessible volume 0.30 cm3/g |
URUVUA_clean | PdCu2C14N2H6(O2Cl)4 crystallizes in the trigonal R-3m space group. Pd(1) is bonded in an octahedral geometry to two equivalent N(1) and four equivalent Cl(1) atoms. Both Pd(1)-N(1) bond lengths are 2.02 Å. All Pd(1)-Cl(1) bond lengths are 2.30 Å. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.97 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(1) atom. The C(1)-C(3) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-O(1) bond length is 1.23 Å. The C(2)-O(2) bond length is 1.28 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Pd(1) and two equivalent C(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. Cl(1) is bonded in a single-bond geometry to one Pd(1) atom. Linkers: 10 [O]C(=O)C1=CC(C([O])=O)=CN([Pd](Cl)(Cl)(Cl)(Cl)N2[CH]C(C([O])=O)=CC(C([O])=O)=C2)[CH]1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 9.75 A, density 1.08 g/cm3, surface area 3101.41 m2/g, accessible volume 0.68 cm3/g |
ODIXEG_clean | Si(C3H2)4(ZnC8H4O4)2 is Indium-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is zero-dimensional and consists of two tetrakis(prop-1-en-2-yl)silane molecules and two ZnC8H4O4 clusters. In each ZnC8H4O4 cluster, Zn(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 2.01 Å. There are three inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(2)-C(4) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(5) is bonded in a bent 120 degrees geometry to one C(4) and two equivalent O(1) atoms. The C(5)-C(4) bond length is 1.49 Å. Both C(5)-O(1) bond lengths are 1.26 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. H(2) is bonded in a single-bond geometry to one C(2) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(5) atom. Linkers: 2 [O]C(=O)c1ccc([Si](c2ccc(C([O])=O)cc2)(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: pts. The MOF has largest included sphere 10.36 A, density 0.55 g/cm3, surface area 4300.33 m2/g, accessible volume 1.34 cm3/g |
GULWIU_clean | Cd4C24N20H16Cl3 is Indium-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four Cd4C24N20H16Cl3 clusters. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted T-shaped geometry to one N(1), one N(14), and one N(15) atom. The Cd(1)-N(1) bond length is 2.22 Å. The Cd(1)-N(14) bond length is 2.75 Å. The Cd(1)-N(15) bond length is 2.28 Å. In the second Cd site, Cd(2) is bonded to one N(11), one N(2), one N(20), one N(6), one Cl(1), and one Cl(2) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 86°. The Cd(2)-N(11) bond length is 2.45 Å. The Cd(2)-N(2) bond length is 2.31 Å. The Cd(2)-N(20) bond length is 2.33 Å. The Cd(2)-N(6) bond length is 2.28 Å. The Cd(2)-Cl(1) bond length is 2.60 Å. The Cd(2)-Cl(2) bond length is 2.64 Å. In the third Cd site, Cd(4) is bonded in a rectangular see-saw-like geometry to one N(10), one N(13), one N(17), and one Cl(3) atom. The Cd(4)-N(10) bond length is 2.37 Å. The Cd(4)-N(13) bond length is 2.47 Å. The Cd(4)-N(17) bond length is 2.37 Å. The Cd(4)-Cl(3) bond length is 2.61 Å. In the fourth Cd site, Cd(3) is bonded to one N(12), one N(16), one N(5), one N(7), one Cl(2), and one Cl(3) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 86°. The Cd(3)-N(12) bond length is 2.40 Å. The Cd(3)-N(16) bond length is 2.30 Å. The Cd(3)-N(5) bond length is 2.26 Å. The Cd(3)-N(7) bond length is 2.33 Å. The Cd(3)-Cl(2) bond length is 2.59 Å. The Cd(3)-Cl(3) bond length is 2.60 Å. There are twenty-four inequivalent C sites. In the first C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(18), and one N(19) atom. The C(19)-C(20) bond length is 1.45 Å. The C(19)-N(18) bond length is 1.31 Å. The C(19)-N(19) 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(3), and one C(4) atom. The C(2)-C(1) bond length is 1.43 Å. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(10)-C(8) bond length is 1.38 Å. The C(10)-H(6) bond length is 0.95 Å. In the fifth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(13), and one N(14) atom. The C(13)-C(14) bond length is 1.44 Å. The C(13)-N(13) bond length is 1.36 Å. The C(13)-N(14) bond length is 1.30 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.41 Å. The C(14)-C(16) bond length is 1.39 Å. In the seventh 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 0.95 Å. In the eighth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(9) atom. The C(15)-C(18) bond length is 1.36 Å. The C(15)-H(9) bond length is 0.95 Å. In the ninth C site, C(16) is bonded in a distorted single-bond geometry to one C(14), one C(17), and one H(10) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-H(10) bond length is 0.95 Å. In the tenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(15), and one H(11) atom. The C(17)-N(15) bond length is 1.31 Å. The C(17)-H(11) bond length is 0.95 Å. In the eleventh C site, C(18) is bonded in a distorted trigonal planar geometry to one C(15), one N(15), and one H(12) atom. The C(18)-N(15) bond length is 1.36 Å. The C(18)-H(12) bond length is 0.95 Å. In the twelfth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(20) and one H(15) atom. The C(23)-N(20) bond length is 1.31 Å. The C(23)-H(15) bond length is 0.95 Å. In the thirteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(20) and one H(16) atom. The C(24)-N(20) bond length is 1.31 Å. The C(24)-H(16) bond length is 0.95 Å. In the fourteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.45 Å. The C(20)-C(22) bond length is 1.40 Å. In the fifteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 0.95 Å. In the sixteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(20) and one H(14) atom. The C(22)-H(14) bond length is 0.95 Å. In the seventeenth C site, C(1) is bonded in a 2-coordinate geometry to one C(2), one N(3), and one N(4) atom. The C(1)-N(3) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.33 Å. In the eighteenth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(3) atom. The C(5)-N(5) bond length is 1.30 Å. The C(5)-H(3) bond length is 0.95 Å. In the nineteenth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(4) atom. The C(6)-N(5) bond length is 1.36 Å. The C(6)-H(4) bond length is 0.95 Å. In the twentieth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(8), and one N(9) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-N(8) bond length is 1.33 Å. The C(7)-N(9) bond length is 1.34 Å. In the twenty-first C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.38 Å. In the twenty-second C site, C(9) is bonded in a single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. In the twenty-third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(7) atom. The C(11)-N(10) bond length is 1.32 Å. The C(11)-H(7) bond length is 0.95 Å. In the twenty-fourth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(8) atom. The C(12)-N(10) bond length is 1.35 Å. The C(12)-H(8) bond length is 0.95 Å. There are twenty inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one N(2), and one N(3) atom. The N(1)-N(2) bond length is 1.33 Å. The N(1)-N(3) bond length is 1.42 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(2), one N(1), and one N(4) atom. The N(2)-N(4) bond length is 1.34 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(1) and one N(1) atom. In the fourth N site, N(4) is bonded in a water-like geometry to one C(1) and one N(2) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cd(3), one C(5), and one C(6) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(2), one N(7), and one N(9) atom. The N(6)-N(7) bond length is 1.32 Å. The N(6)-N(9) bond length is 1.37 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cd(3), one N(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 water-like geometry to one C(7) and one N(7) atom. In the ninth N site, N(9) is bonded in a water-like geometry to one C(7) and one N(6) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Cd(4), one C(11), and one C(12) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Cd(2), one N(12), and one N(14) atom. The N(11)-N(12) bond length is 1.31 Å. The N(11)-N(14) bond length is 1.36 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cd(3), one N(11), and one N(13) atom. The N(12)-N(13) bond length is 1.31 Å. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one Cd(4), one C(13), and one N(12) atom. In the fourteenth N site, N(14) is bonded in a distorted single-bond geometry to one Cd(1), one C(13), and one N(11) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Cd(1), one C(17), and one C(18) atom. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Cd(3), one N(17), and one N(19) atom. The N(16)-N(17) bond length is 1.29 Å. The N(16)-N(19) bond length is 1.37 Å. In the seventeenth N site, N(17) is bonded in a distorted trigonal planar geometry to one Cd(4), one N(16), and one N(18) atom. The N(17)-N(18) bond length is 1.36 Å. In the eighteenth N site, N(18) is bonded in a water-like geometry to one C(19) and one N(17) atom. In the nineteenth N site, N(19) is bonded in a water-like geometry to one C(19) and one N(16) atom. In the twentieth N site, N(20) is bonded in a trigonal planar geometry to one Cd(2), one C(23), and one C(24) atom. There are sixteen 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(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Cd(2) atom. In the second Cl site, Cl(2) is bonded in an L-shaped geometry to one Cd(2) and one Cd(3) atom. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to one Cd(3) and one Cd(4) atom. Linkers: 25 c1cc(C2=NN=N[N]2)ccn1 ,7 c1cc(C2=N[N]N=N2)ccn1. Metal clusters: 4 [N]N1N2[N][Cd]N=N[Cd]2(Cl)(Cl)N=N[Cd@]1(Cl)/N=N\[Cd] ,4 [N]N1N2[N][Cd]N=N[Cd]2(Cl)(Cl)N=N[Cd@@]1(Cl)/N=N\[Cd]. The MOF has largest included sphere 11.06 A, density 0.92 g/cm3, surface area 3421.37 m2/g, accessible volume 0.74 cm3/g |
EXENAX_clean | AgC4N3H4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 3-coordinate geometry to one N(1), one N(4), and one I(2) atom. The Ag(1)-N(1) bond length is 2.26 Å. The Ag(1)-N(4) bond length is 2.26 Å. The Ag(1)-I(2) bond length is 3.09 Å. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to one N(3), one N(6), and one I(1) atom. The Ag(2)-N(3) bond length is 2.19 Å. The Ag(2)-N(6) bond length is 2.20 Å. The Ag(2)-I(1) bond length is 3.19 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(4), and one I(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(4) bond length is 1.39 Å. The C(1)-I(1) bond length is 2.08 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(3), and one H(3) atom. The C(2)-N(3) bond length is 1.33 Å. The C(2)-H(3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The C(3)-N(1) bond length is 1.36 Å. The C(3)-N(2) bond length is 1.33 Å. The C(3)-N(3) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one H(4) atom. The C(4)-N(1) bond length is 1.33 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(6), and one H(7) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-N(6) bond length is 1.32 Å. The C(5)-H(7) 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 I(2) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-I(2) bond length is 2.09 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(4), and one H(8) atom. The C(7)-N(4) bond length is 1.33 Å. The C(7)-H(8) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(4), one N(5), and one N(6) atom. The C(8)-N(4) bond length is 1.36 Å. The C(8)-N(5) bond length is 1.32 Å. The C(8)-N(6) bond length is 1.35 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(3), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(3), one H(1), and one H(2) atom. The N(2)-H(1) bond length is 0.86 Å. The N(2)-H(2) bond length is 0.86 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(1), one C(7), and one C(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(8), one H(5), and one H(6) atom. The N(5)-H(5) bond length is 0.86 Å. The N(5)-H(6) bond length is 0.86 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(2), one C(5), and one C(8) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a water-like geometry to one Ag(2) and one C(1) atom. In the second I site, I(2) is bonded in a water-like geometry to one Ag(1) and one C(6) atom. Linkers: 8 Nc1ncc(I)cn1. Metal clusters: 8 [Ag]. The MOF has largest included sphere 4.98 A, density 1.89 g/cm3, surface area 2671.06 m2/g, accessible volume 0.27 cm3/g |
CUNRAG_clean | GaCP2H2O10 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form GaO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Ga(1)-O(1) bond length is 1.89 Å. The Ga(1)-O(2) bond length is 1.95 Å. The Ga(1)-O(3) bond length is 1.92 Å. The Ga(1)-O(4) bond length is 1.91 Å. The Ga(1)-O(5) bond length is 2.08 Å. The Ga(1)-O(6) bond length is 2.05 Å. In the second Ga site, Ga(2) is bonded to one O(11), one O(12), one O(13), one O(14), one O(15), and one O(8) atom to form GaO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O5 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(2)-O(11) bond length is 1.89 Å. The Ga(2)-O(12) bond length is 1.97 Å. The Ga(2)-O(13) bond length is 2.04 Å. The Ga(2)-O(14) bond length is 2.01 Å. The Ga(2)-O(15) bond length is 1.94 Å. The Ga(2)-O(8) bond length is 1.94 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(13) and one O(5) atom. The C(1)-O(13) bond length is 1.24 Å. The C(1)-O(5) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(6) atom. The C(2)-O(14) bond length is 1.25 Å. The C(2)-O(6) bond length is 1.24 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(10), one O(2), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O6 octahedra and a cornercorner with one Ga(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.49 Å. The P(2)-O(8) bond length is 1.50 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(16), and one O(17) atom to form PO4 tetrahedra that share corners with two equivalent Ga(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. The P(3)-O(11) bond length is 1.51 Å. The P(3)-O(15) bond length is 1.54 Å. The P(3)-O(16) bond length is 1.56 Å. The P(3)-O(17) bond length is 1.49 Å. In the fourth P site, P(4) is bonded to one O(12), one O(19), one O(20), and two equivalent O(18) atoms to form distorted PO5 tetrahedra that share a cornercorner with one Ga(2)O6 octahedra and an edgeedge with one P(4)O5 tetrahedra. The corner-sharing octahedral tilt angles are 28°. The P(4)-O(12) bond length is 1.45 Å. The P(4)-O(19) bond length is 1.52 Å. The P(4)-O(20) bond length is 1.71 Å. There is one shorter (1.53 Å) and one longer (1.85 Å) P(4)-O(18) bond length. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. The H(1)-O(7) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) atom. The H(2)-O(9) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. The H(3)-O(10) bond length is 0.82 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(16) atom. The H(4)-O(16) bond length is 0.82 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one P(2) and one H(2) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one P(2) and one H(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Ga(2) and one C(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Ga(2) and one C(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a water-like geometry to one P(3) and one H(4) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one P(3) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to two equivalent P(4) and one O(19) atom. The O(18)-O(19) bond length is 1.16 Å. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one P(4) and one O(18) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one P(4) atom. Linkers: 2 [O][P@]1(=O)OO[P@@]([O])(=O)OO1 ,4 [O]C(=O)C([O])=O. Metal clusters: 8 [Ga]. The MOF has largest included sphere 4.53 A, density 2.08 g/cm3, surface area 2589.87 m2/g, accessible volume 0.13 cm3/g |
KIPKAX_clean | Yb4C57H18(O4F3)6 crystallizes in the triclinic P-1 space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(2), one O(23), and one O(9) atom. The Yb(1)-O(1) bond length is 2.34 Å. The Yb(1)-O(13) bond length is 2.24 Å. The Yb(1)-O(2) bond length is 2.62 Å. The Yb(1)-O(23) bond length is 2.24 Å. The Yb(1)-O(9) bond length is 2.26 Å. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(2), one O(4), and two equivalent O(3) atoms. The Yb(2)-O(10) bond length is 2.26 Å. The Yb(2)-O(14) bond length is 2.30 Å. The Yb(2)-O(15) bond length is 2.43 Å. The Yb(2)-O(16) bond length is 2.38 Å. The Yb(2)-O(2) bond length is 2.42 Å. The Yb(2)-O(4) bond length is 2.37 Å. There is one shorter (2.32 Å) and one longer (2.55 Å) Yb(2)-O(3) bond length. In the third Yb site, Yb(3) is bonded in a 5-coordinate geometry to one O(11), one O(17), one O(21), one O(5), and one O(6) atom. The Yb(3)-O(11) bond length is 2.22 Å. The Yb(3)-O(17) bond length is 2.27 Å. The Yb(3)-O(21) bond length is 2.28 Å. The Yb(3)-O(5) bond length is 2.49 Å. The Yb(3)-O(6) bond length is 2.39 Å. In the fourth Yb site, Yb(4) is bonded in a distorted pentagonal pyramidal geometry to one O(18), one O(19), one O(20), one O(22), one O(5), and one O(7) atom. The Yb(4)-O(18) bond length is 2.30 Å. The Yb(4)-O(19) bond length is 2.38 Å. The Yb(4)-O(20) bond length is 2.41 Å. The Yb(4)-O(22) bond length is 2.20 Å. The Yb(4)-O(5) bond length is 2.38 Å. The Yb(4)-O(7) bond length is 2.24 Å. There are fifty-seven inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one C(10), one C(18), one C(19), and one C(2) atom. The C(1)-C(10) bond length is 1.55 Å. The C(1)-C(18) bond length is 1.54 Å. The C(1)-C(19) bond length is 1.56 Å. The C(1)-C(2) bond length is 1.52 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 1.41 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 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.49 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 1.39 Å. The C(5)-C(9) bond length is 1.47 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(3,15) atom. The C(7)-H(3,15) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(8)-O(1) bond length is 1.26 Å. The C(8)-O(2) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.27 Å. The C(9)-O(4) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(15) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(15) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(4) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(16) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(16) bond length is 1.48 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 1.39 Å. The C(13)-C(17) 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) and one H(5) atom. The C(14)-H(5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.27 Å. The C(16)-O(6) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.27 Å. The C(17)-O(8) bond length is 1.25 Å. In the eighteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(1), one F(1), one F(2), and one F(3) atom. The C(18)-F(1) bond length is 1.33 Å. The C(18)-F(2) bond length is 1.37 Å. The C(18)-F(3) bond length is 1.33 Å. In the nineteenth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(1), one F(4), one F(5), and one F(6) atom. The C(19)-F(4) bond length is 1.35 Å. The C(19)-F(5) bond length is 1.33 Å. The C(19)-F(6) bond length is 1.33 Å. In the twentieth C site, C(20) is bonded in a tetrahedral geometry to one C(21), one C(29), one C(37), and one C(38) atom. The C(20)-C(21) bond length is 1.54 Å. The C(20)-C(29) bond length is 1.54 Å. The C(20)-C(37) bond length is 1.56 Å. The C(20)-C(38) bond length is 1.54 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(26) bond length is 1.39 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(7) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(7) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(27) bond length is 1.52 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 1.37 Å. The C(24)-C(28) bond length is 1.51 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(8) atom. The C(25)-H(8) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(9) atom. The C(26)-H(9) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(10), and one O(9) atom. The C(27)-O(10) bond length is 1.26 Å. The C(27)-O(9) bond length is 1.26 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(11), and one O(12) atom. The C(28)-O(11) bond length is 1.29 Å. The C(28)-O(12) bond length is 1.26 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(20), one C(30), and one C(34) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-C(34) bond length is 1.40 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(10) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(10) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(35) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-C(35) bond length is 1.50 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.40 Å. The C(32)-C(36) bond length is 1.48 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(11) atom. The C(33)-H(11) bond length is 0.93 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(29) and one H(12) atom. The C(34)-H(12) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(13), and one O(14) atom. The C(35)-O(13) bond length is 1.29 Å. The C(35)-O(14) bond length is 1.25 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(15), and one O(16) atom. The C(36)-O(15) bond length is 1.27 Å. The C(36)-O(16) bond length is 1.27 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal non-coplanar geometry to one C(20), one F(7), one F(8), and one F(9) atom. The C(37)-F(7) bond length is 1.32 Å. The C(37)-F(8) bond length is 1.34 Å. The C(37)-F(9) bond length is 1.34 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal non-coplanar geometry to one C(20), one F(10), one F(11), and one F(12) atom. The C(38)-F(10) bond length is 1.33 Å. The C(38)-F(11) bond length is 1.33 Å. The C(38)-F(12) bond length is 1.34 Å. In the thirty-ninth C site, C(39) is bonded in a tetrahedral geometry to one C(40), one C(48), one C(56), and one C(57) atom. The C(39)-C(40) bond length is 1.54 Å. The C(39)-C(48) bond length is 1.55 Å. The C(39)-C(56) bond length is 1.55 Å. The C(39)-C(57) bond length is 1.56 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(45) atom. The C(40)-C(41) bond length is 1.39 Å. The C(40)-C(45) bond length is 1.39 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(40), one C(42), and one H(13) atom. The C(41)-C(42) bond length is 1.38 Å. The C(41)-H(13) bond length is 0.93 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(41), one C(43), and one C(46) atom. The C(42)-C(43) bond length is 1.39 Å. The C(42)-C(46) bond length is 1.51 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(47) atom. The C(43)-C(44) bond length is 1.41 Å. The C(43)-C(47) bond length is 1.49 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(43) and one H(14) atom. The C(44)-H(14) bond length is 0.93 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(40) and one H(3,15) atom. The C(45)-H(3,15) bond length is 0.93 Å. In the forty-sixth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(42), one O(17), and one O(18) atom. The C(46)-O(17) bond length is 1.25 Å. The C(46)-O(18) bond length is 1.28 Å. In the forty-seventh C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(43), one O(19), and one O(20) atom. The C(47)-O(19) bond length is 1.27 Å. The C(47)-O(20) bond length is 1.28 Å. In the forty-eighth C site, C(48) is bonded in a trigonal planar geometry to one C(39), one C(49), and one C(53) atom. The C(48)-C(49) bond length is 1.40 Å. The C(48)-C(53) bond length is 1.39 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(48), one C(50), and one H(16) atom. The C(49)-C(50) bond length is 1.38 Å. The C(49)-H(16) bond length is 0.93 Å. In the fiftieth C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(54) atom. The C(50)-C(51) bond length is 1.41 Å. The C(50)-C(54) bond length is 1.51 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(55) atom. The C(51)-C(52) bond length is 1.36 Å. The C(51)-C(55) bond length is 1.55 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(51) and one H(17) atom. The C(52)-H(17) bond length is 0.93 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(48) and one H(18) atom. The C(53)-H(18) bond length is 0.93 Å. In the fifty-fourth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(21), and one O(22) atom. The C(54)-O(21) bond length is 1.25 Å. The C(54)-O(22) bond length is 1.26 Å. In the fifty-fifth C site, C(55) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(23), and one O(24) atom. The C(55)-O(23) bond length is 1.26 Å. The C(55)-O(24) bond length is 1.25 Å. In the fifty-sixth C site, C(56) is bonded in a trigonal non-coplanar geometry to one C(39), one F(13), one F(14), and one F(15) atom. The C(56)-F(13) bond length is 1.33 Å. The C(56)-F(14) bond length is 1.33 Å. The C(56)-F(15) bond length is 1.33 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal non-coplanar geometry to one C(39), one F(16), one F(17), and one F(18) atom. The C(57)-F(16) bond length is 1.36 Å. The C(57)-F(17) bond length is 1.33 Å. The C(57)-F(18) bond length is 1.33 Å. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3,15) 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(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(22) 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(26) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(33) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(41) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(44) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(49) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(52) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(53) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Yb(1) and one C(8) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Yb(1), one Yb(2), and one C(8) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Yb(2) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Yb(2) and one C(9) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Yb(3), one Yb(4), and one C(16) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Yb(3) and one C(16) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Yb(4) and one C(17) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one C(27) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and one C(27) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Yb(3) and one C(28) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one C(35) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Yb(2) and one C(35) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Yb(2) and one C(36) atom. In the sixteenth O site, O(16) is bonded in a distorted L-shaped geometry to one Yb(2) and one C(36) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Yb(3) and one C(46) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Yb(4) and one C(46) atom. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one Yb(4) and one C(47) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Yb(4) and one C(47) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Yb(3) and one C(54) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Yb(4) and one C(54) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one C(55) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one C(55) atom. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(18) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(18) atom. In the third F site, F(3) is bonded in a single-bond geometry to one C(18) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one C(19) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one C(19) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one C(19) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one C(37) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one C(37) atom. In the ninth F site, F(9) is bonded in a single-bond geometry to one C(37) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one C(38) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one C(38) atom. In the twelfth F site, F(12) is bonded in a single-bond geometry to one C(38) atom. In the thirteenth F site, F(13) is bonded in a single-bond geometry to one C(56) atom. In the fourteenth F site, F(14) is bonded in a single-bond geometry to one C(56) atom. In the fifteenth F site, F(15) is bonded in a single-bond geometry to one C(56) atom. In the sixteenth F site, F(16) is bonded in a single-bond geometry to one C(57) atom. In the seventeenth F site, F(17) is bonded in a single-bond geometry to one C(57) atom. In the eighteenth F site, F(18) is bonded in a single-bond geometry to one C(57) atom. Linkers: 6 [O]C(=O)c1ccc(C(c2ccc(C([O])=O)c(C([O])=O)c2)(C(F)(F)F)C(F)(F)F)cc1C([O])=O. Metal clusters: 1 O=[C]O[Yb]12O[C]O[Yb]3(O[C]=O)(O[C]O1)(O[C]O2)O[C]O[Yb]12(O[C]=O)(O[C]O[Yb](O[C]=O)(O[C]O1)O[C]O2)O[C]O3 ,2 O=[C]O[Yb]12O[C]O[Yb]3(O[C]=O)(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 7.40 A, density 1.86 g/cm3, surface area 2748.33 m2/g, accessible volume 0.24 cm3/g |
CUCSAU_clean | Li5H37(C7N3)3(CH)21 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty 02329_fluka molecules, four propylene molecules, and two Li5H37(C7N3)3 clusters. In each Li5H37(C7N3)3 cluster, there are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(5), and one N(6) atom. The Li(1)-N(1) bond length is 2.06 Å. The Li(1)-N(5) bond length is 1.93 Å. The Li(1)-N(6) bond length is 2.10 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one N(2), one N(5), one N(6), one N(7), and one H(41) atom. The Li(2)-N(2) bond length is 2.17 Å. The Li(2)-N(5) bond length is 2.07 Å. The Li(2)-N(6) bond length is 2.09 Å. The Li(2)-N(7) bond length is 2.15 Å. The Li(2)-H(41) bond length is 2.12 Å. In the third Li site, Li(3) is bonded in a distorted tetrahedral geometry to one N(6), one N(7), one N(8), and one N(9) atom. The Li(3)-N(6) bond length is 2.18 Å. The Li(3)-N(7) bond length is 2.08 Å. The Li(3)-N(8) bond length is 2.21 Å. The Li(3)-N(9) bond length is 2.05 Å. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Li(4)-N(3) bond length is 2.07 Å. The Li(4)-N(7) bond length is 2.02 Å. The Li(4)-N(8) bond length is 2.03 Å. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one N(4), one N(8), and one N(9) atom. The Li(5)-N(4) bond length is 2.09 Å. The Li(5)-N(8) bond length is 2.01 Å. The Li(5)-N(9) bond length is 1.95 Å. There are twenty-one inequivalent C sites. In the first C site, C(4) is bonded in a tetrahedral geometry to one N(2) and three equivalent H(8,9,10) atoms. The C(4)-N(2) bond length is 1.48 Å. All C(4)-H(8,9,10) bond lengths are 0.98 Å. In the second C site, C(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(4,5,6,7) atoms. The C(3)-N(1) bond length is 1.46 Å. Both C(3)-H(4,5,6,7) bond lengths are 0.99 Å. In the third C site, C(5) is bonded in a 3-coordinate geometry to one N(2), one H(11), and one H(12) atom. The C(5)-N(2) bond length is 1.48 Å. The C(5)-H(11) bond length is 0.99 Å. The C(5)-H(12) bond length is 0.99 Å. In the fourth C site, C(6) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(13,14) atoms. The C(6)-N(2) bond length is 1.47 Å. Both C(6)-H(13,14) bond lengths are 0.99 Å. In the fifth C site, C(7) is bonded in a tetrahedral geometry to one N(3) and three equivalent H(15,16,17) atoms. The C(7)-N(3) bond length is 1.46 Å. All C(7)-H(15,16,17) bond lengths are 0.98 Å. In the sixth C site, C(13) is bonded in a distorted single-bond geometry to one N(5) atom. The C(13)-N(5) bond length is 1.37 Å. In the seventh C site, C(8) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(18,19) atoms. The C(8)-N(3) bond length is 1.48 Å. Both C(8)-H(18,19) bond lengths are 0.99 Å. In the eighth C site, C(9) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(20,21) atoms. The C(9)-N(3) bond length is 1.48 Å. Both C(9)-H(20,21) bond lengths are 0.99 Å. In the ninth C site, C(10) is bonded in a tetrahedral geometry to one N(4); one H(23); and two equivalent H(22,24) atoms. The C(10)-N(4) bond length is 1.47 Å. The C(10)-H(23) bond length is 0.98 Å. Both C(10)-H(22,24) bond lengths are 0.98 Å. In the tenth C site, C(19) is bonded in a distorted single-bond geometry to one N(6) atom. The C(19)-N(6) bond length is 1.39 Å. In the eleventh C site, C(12) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(27,28) atoms. The C(12)-N(4) bond length is 1.48 Å. Both C(12)-H(27,28) bond lengths are 0.99 Å. In the twelfth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one C(30), and one N(7) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-C(30) bond length is 1.40 Å. The C(25)-N(7) bond length is 1.39 Å. In the thirteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(42) atom. The C(26)-H(42) bond length is 0.95 Å. In the fourteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(25) and one H(46) atom. The C(30)-H(46) bond length is 0.95 Å. In the fifteenth C site, C(31) is bonded in a distorted single-bond geometry to one N(8) atom. The C(31)-N(8) bond length is 1.38 Å. In the sixteenth C site, C(37) is bonded in a distorted trigonal planar geometry to one C(38), one C(42), and one N(9) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-C(42) bond length is 1.40 Å. The C(37)-N(9) bond length is 1.38 Å. In the seventeenth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(54) atom. The C(38)-H(54) bond length is 0.95 Å. In the eighteenth C site, C(42) is bonded in a distorted single-bond geometry to one C(37) and one H(58) atom. The C(42)-H(58) bond length is 0.95 Å. In the nineteenth C site, C(11) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(25,26) atoms. The C(11)-N(4) bond length is 1.46 Å. Both C(11)-H(25,26) bond lengths are 0.99 Å. In the twentieth C site, C(1) is bonded in a tetrahedral geometry to one N(1) and three equivalent H(1,2,3) atoms. The C(1)-N(1) bond length is 1.47 Å. All C(1)-H(1,2,3) bond lengths are 0.98 Å. In the twenty-first C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(4,5,6,7) atoms. The C(2)-N(1) bond length is 1.47 Å. Both C(2)-H(4,5,6,7) bond lengths are 0.99 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to one Li(1), one C(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a tetrahedral geometry to one Li(2), one C(4), one C(5), and one C(6) atom. In the third N site, N(3) is bonded in a tetrahedral geometry to one Li(4), one C(7), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded to one Li(5), one C(10), one C(11), and one C(12) atom to form corner-sharing NLiC3 tetrahedra. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one C(13), and one H(29) atom. The N(5)-H(29) bond length is 0.85 Å. In the sixth N site, N(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one C(19), and one H(35) atom. The N(6)-H(35) bond length is 0.87 Å. In the seventh N site, N(7) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), one Li(4), one C(25), and one H(41) atom. The N(7)-H(41) bond length is 0.85 Å. In the eighth N site, N(8) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one C(31), and one H(47) atom. The N(8)-H(47) bond length is 0.90 Å. In the ninth N site, N(9) is bonded to one Li(3), one Li(5), one C(37), and one H(53) atom to form distorted corner-sharing NLi2HC tetrahedra. The N(9)-H(53) bond length is 0.91 Å. There are twenty-two inequivalent H sites. In the first H site, H(1,2,3) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4,5,6,7) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(8,9,10) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(12) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(13,14) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(15,16,17) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(18,19) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(20,21) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(22,24) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(23) is bonded in a single-bond geometry to one C(10) atom. In the twelfth H site, H(25,26) is bonded in a single-bond geometry to one C(11) atom. In the thirteenth H site, H(27,28) is bonded in a single-bond geometry to one C(12) atom. In the fourteenth H site, H(29) is bonded in a single-bond geometry to one N(5) atom. In the fifteenth H site, H(35) is bonded in a single-bond geometry to one N(6) atom. In the sixteenth H site, H(41) is bonded in a single-bond geometry to one Li(2) and one N(7) atom. In the seventeenth H site, H(42) is bonded in a single-bond geometry to one C(26) atom. In the eighteenth H site, H(46) is bonded in a single-bond geometry to one C(30) atom. In the nineteenth H site, H(47) is bonded in a single-bond geometry to one N(8) atom. In the twentieth H site, H(53) is bonded in a single-bond geometry to one N(9) atom. In the twenty-first H site, H(54) is bonded in a single-bond geometry to one C(38) atom. In the twenty-second H site, H(58) is bonded in a single-bond geometry to one C(42) atom. Linkers: 3 CN1CCN(C)CC1. Metal clusters: 10 [Li]. The MOF has largest included sphere 5.58 A, density 0.84 g/cm3, surface area 6365.32 m2/g, accessible volume 0.54 cm3/g |
TIRQOB_clean | Zn4C36H12O13(CH)12 crystallizes in the cubic I-43d space group. The structure consists of one hundred and ninety-two 02329_fluka molecules inside a Zn4C36H12O13 framework. In the Zn4C36H12O13 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted corner-sharing ZnO4 trigonal pyramids. The Zn(1)-O(1) bond length is 2.14 Å. The Zn(1)-O(2) bond length is 2.02 Å. The Zn(1)-O(3) bond length is 2.03 Å. The Zn(1)-O(5) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded to one O(5) and three equivalent O(4) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(5) bond length is 1.93 Å. All Zn(2)-O(4) bond lengths are 1.99 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(3) atom. The C(1)-C(11) bond length is 1.39 Å. The C(1)-C(2) bond length is 1.43 Å. The C(1)-C(3) bond length is 1.47 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(5) atom. The C(2)-C(15) bond length is 1.42 Å. The C(2)-C(5) bond length is 1.45 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(1), and one O(4) atom. The C(7)-C(11) bond length is 1.51 Å. The C(7)-O(1) bond length is 1.26 Å. The C(7)-O(4) bond length is 1.21 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(8)-C(10) bond length is 1.38 Å. The C(8)-H(5) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(9)-C(13) bond length is 1.46 Å. The C(9)-H(6) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(8) atom. The C(10)-C(13) bond length is 1.42 Å. The C(10)-C(15) bond length is 1.45 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(7) atom. The C(11)-C(13) bond length is 1.44 Å. In the tenth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(9) atom. In the eleventh C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(2) atom. The C(15)-C(16) bond length is 1.50 Å. In the twelfth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(2), and one O(3) atom. The C(16)-O(2) bond length is 1.27 Å. The C(16)-O(3) bond length is 1.28 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a tetrahedral geometry to one Zn(2) and three equivalent Zn(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(7) atom. Linkers: 24 [O]C(=O)c1c2ccccc2c(C([O])=O)c2ccccc12. Metal clusters: 8 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: bcs. The MOF has largest included sphere 6.94 A, density 1.19 g/cm3, surface area 3978.41 m2/g, accessible volume 0.50 cm3/g |
REBRUM_clean | Mg2Ga(PO4)4 crystallizes in the cubic I-43m space group. Mg(1) is bonded to four equivalent O(1) atoms to form MgO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Mg(1)-O(1) bond lengths are 1.87 Å. Ga(1) is bonded to four equivalent O(3) atoms to form GaO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Ga(1)-O(3) bond lengths are 1.82 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra and corners with two equivalent Mg(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. Both P(1)-O(1) bond lengths are 1.53 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 12 [Mg] ,6 [Ga]. The MOF has largest included sphere 10.39 A, density 1.04 g/cm3, surface area 3375.01 m2/g, accessible volume 0.65 cm3/g |
BIRSEC_clean | Co7C45H29(NO6)4(CH)3 crystallizes in the orthorhombic Pba2 space group. The structure consists of six 02329_fluka molecules inside a Co7C45H29(NO6)4 framework. In the Co7C45H29(NO6)4 framework, there are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(2), one O(10), one O(11), one O(4), and one O(8) atom to form a mixture of edge and corner-sharing CoNO4 square pyramids. The corner-sharing octahedral tilt angles are 58°. The Co(1)-N(2) bond length is 2.11 Å. The Co(1)-O(10) bond length is 2.09 Å. The Co(1)-O(11) bond length is 2.21 Å. The Co(1)-O(4) bond length is 2.03 Å. The Co(1)-O(8) bond length is 2.07 Å. In the second Co site, Co(2) is bonded to one O(11), one O(12), one O(2), one O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(1)NO4 square pyramid, an edgeedge with one Co(4)NO5 octahedra, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one Co(1)NO4 square pyramid. The corner-sharing octahedral tilt angles are 53°. The Co(2)-O(11) bond length is 2.11 Å. The Co(2)-O(12) bond length is 2.09 Å. The Co(2)-O(2) bond length is 2.13 Å. The Co(2)-O(3) bond length is 2.07 Å. There is one shorter (2.04 Å) and one longer (2.11 Å) Co(2)-O(4) bond length. In the third Co site, Co(3) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Co(4)NO5 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. Both Co(3)-O(3) bond lengths are 2.07 Å. Both Co(3)-O(6) bond lengths are 2.11 Å. Both Co(3)-O(9) bond lengths are 2.11 Å. In the fourth Co site, Co(4) is bonded to one N(1), one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form a mixture of edge and corner-sharing CoNO5 octahedra. The corner-sharing octahedral tilt angles are 60°. The Co(4)-N(1) bond length is 2.14 Å. The Co(4)-O(1) bond length is 2.13 Å. The Co(4)-O(2) bond length is 2.22 Å. The Co(4)-O(3) bond length is 2.04 Å. The Co(4)-O(5) bond length is 2.16 Å. The Co(4)-O(7) bond length is 2.05 Å. There are twenty-three inequivalent C sites. In the first C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(2), and one O(8) atom. The C(23)-C(19) bond length is 1.50 Å. The C(23)-O(2) bond length is 1.28 Å. The C(23)-O(8) bond length is 1.25 Å. In the second C site, C(24) is bonded in a distorted single-bond geometry to two equivalent C(21) and one H(10) atom. Both C(24)-C(21) bond lengths are 1.39 Å. The C(24)-H(10) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(1)-C(21) bond length is 1.37 Å. The C(1)-H(14) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(18) atom. The C(2)-C(13) bond length is 1.53 Å. The C(2)-C(16) bond length is 1.36 Å. The C(2)-C(18) bond length is 1.35 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(17) and one H(7) atom. The C(3)-C(17) bond length is 1.38 Å. The C(3)-H(7) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(7), and one O(9) atom. The C(4)-C(17) bond length is 1.53 Å. The C(4)-O(7) bond length is 1.25 Å. The C(4)-O(9) bond length is 1.24 Å. In the seventh C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(5)-N(2) bond length is 1.34 Å. The C(5)-H(9) bond length is 0.93 Å. In the eighth C site, C(6) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(20) atom. The C(6)-C(14) bond length is 1.38 Å. The C(6)-C(15) bond length is 1.51 Å. The C(6)-C(20) bond length is 1.38 Å. In the ninth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(15) atom. The C(7)-C(12) bond length is 1.37 Å. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(15) bond length is 0.93 Å. In the tenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(12), and one O(5) atom. The C(9)-C(21) bond length is 1.50 Å. The C(9)-O(12) bond length is 1.24 Å. The C(9)-O(5) bond length is 1.27 Å. In the eleventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(10)-N(1) bond length is 1.31 Å. The C(10)-H(4) bond length is 0.93 Å. In the twelfth C site, C(11) is bonded in a distorted single-bond geometry to one C(19) and one H(5) atom. The C(11)-C(19) bond length is 1.38 Å. The C(11)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(12) is bonded in a single-bond geometry to one C(19), one C(7), and one H(1) atom. The C(12)-C(19) bond length is 1.39 Å. The C(12)-H(1) bond length is 0.93 Å. In the fourteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(6) atom. The C(13)-O(1) bond length is 1.23 Å. The C(13)-O(6) bond length is 1.26 Å. In the fifteenth C site, C(14) is bonded in a single-bond geometry to one C(6) and one H(13) atom. The C(14)-H(13) bond length is 0.93 Å. In the sixteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(10), and one O(11) atom. The C(15)-O(10) bond length is 1.25 Å. The C(15)-O(11) bond length is 1.25 Å. In the seventeenth C site, C(16) is bonded in a distorted single-bond geometry to one C(2) and one H(12) atom. The C(16)-H(12) bond length is 0.93 Å. In the eighteenth C site, C(17) is bonded in a trigonal planar geometry to one C(20), one C(3), and one C(4) atom. The C(17)-C(20) bond length is 1.38 Å. In the nineteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(2) and one H(11) atom. The C(18)-H(11) bond length is 0.93 Å. In the twentieth C site, C(19) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(23) atom. In the twenty-first C site, C(20) is bonded in a distorted single-bond geometry to one C(17), one C(6), and one H(3) atom. The C(20)-H(3) bond length is 0.93 Å. In the twenty-second C site, C(21) is bonded in a trigonal planar geometry to one C(1), one C(24), and one C(9) atom. In the twenty-third C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(22)-N(1) bond length is 1.32 Å. The C(22)-H(8) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(4), one C(10), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(5), and one C(7) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(12) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(20) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. The H(6)-O(3) bond length is 0.98 Å. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(18) 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) is bonded in a single-bond geometry to one C(14) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(1) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(7) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one O(4) atom. The H(16)-O(4) bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(13) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one C(23) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Co(2), one Co(3), one Co(4), and one H(6) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Co(1), two equivalent Co(2), and one H(16) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(4) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(13) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(4) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(23) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Co(3) and one C(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(15) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(15) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(2) and one C(9) atom. Linkers: 6 [O]C(=O)c1cccc(C([O])=O)c1 ,8 [O]C(=O)c1ccncc1. Metal clusters: 2 O[Co]1O[C]O[Co]2O[C]O[Co](O)O[C]O[Co](O[C]O1)O[C]O[Co@]1(O)O[C]O[Co]3(O[C]O[Co@@](O)(O[C]O2)O[C]O3)O[C]O1. The MOF has largest included sphere 6.49 A, density 1.34 g/cm3, surface area 3324.21 m2/g, accessible volume 0.34 cm3/g |
QUNWAZ_clean | Zn3C20H12(N2O7)2(ZnC10NH6O4)2(C19H9)4(CH)28(C3H2)4(C9H4)8 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-eight 02329_fluka molecules; two 2,3-dimethyl-1,3-butadiene molecules; two C19H9 clusters; two C9H4 clusters; one Zn3C20H12(N2O7)2 cluster; and one ZnC10NH6O4 cluster. In each C19H9 cluster, there are thirty-eight inequivalent C sites. In the first C site, C(5) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(5)-C(7) bond length is 1.38 Å. The C(5)-H(3) bond length is 0.92 Å. In the second C site, C(6) is bonded in a single-bond geometry to one C(7) and one H(4) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(4) bond length is 0.93 Å. In the third 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 1.40 Å. In the fourth C site, C(8) is bonded in a linear geometry to one C(7) and one C(9) atom. The C(8)-C(9) bond length is 1.25 Å. In the fifth C site, C(9) is bonded in a linear geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.36 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(12) bond length is 1.41 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(14) atom. The C(11)-C(13) bond length is 1.50 Å. The C(11)-C(14) bond length is 1.39 Å. In the eighth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(16) atom. The C(12)-C(15) bond length is 1.54 Å. The C(12)-C(16) bond length is 1.39 Å. In the ninth C site, C(13) is bonded in a single-bond geometry to one C(11), one C(17), one C(18), and one H(5) atom. The C(13)-C(17) bond length is 1.50 Å. The C(13)-C(18) bond length is 1.50 Å. The C(13)-H(5) bond length is 0.98 Å. In the tenth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(19), and one C(20) atom. The C(14)-C(19) bond length is 1.57 Å. The C(14)-C(20) bond length is 1.41 Å. In the eleventh C site, C(15) is bonded in a single-bond geometry to one C(12), one C(21), one C(22), and one H(6) atom. The C(15)-C(21) bond length is 1.54 Å. The C(15)-C(22) bond length is 1.50 Å. The C(15)-H(6) bond length is 0.98 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to one C(12), one C(20), and one C(23) atom. The C(16)-C(20) bond length is 1.40 Å. The C(16)-C(23) bond length is 1.53 Å. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(24), and one C(25) atom. The C(17)-C(24) bond length is 1.41 Å. The C(17)-C(25) bond length is 1.40 Å. In the fourteenth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(26), and one C(27) atom. The C(18)-C(26) bond length is 1.40 Å. The C(18)-C(27) bond length is 1.39 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(24), one C(26), and one H(7) atom. The C(19)-C(24) bond length is 1.54 Å. The C(19)-C(26) bond length is 1.46 Å. The C(19)-H(7) bond length is 0.99 Å. In the sixteenth C site, C(20) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(28) atom. The C(20)-C(28) bond length is 1.41 Å. In the seventeenth C site, C(21) is bonded in a trigonal planar geometry to one C(15), one C(29), and one C(30) atom. The C(21)-C(29) bond length is 1.39 Å. The C(21)-C(30) bond length is 1.40 Å. In the eighteenth C site, C(22) is bonded in a trigonal planar geometry to one C(15), one C(31), and one C(32) atom. The C(22)-C(31) bond length is 1.39 Å. The C(22)-C(32) bond length is 1.40 Å. In the nineteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(16), one C(29), one C(31), and one H(8) atom. The C(23)-C(29) bond length is 1.52 Å. The C(23)-C(31) bond length is 1.47 Å. The C(23)-H(8) bond length is 0.98 Å. In the twentieth C site, C(24) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(33) atom. The C(24)-C(33) bond length is 1.39 Å. In the twenty-first C site, C(25) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(25)-H(9) bond length is 0.93 Å. In the twenty-second C site, C(26) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(35) atom. The C(26)-C(35) bond length is 1.40 Å. In the twenty-third C site, C(27) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(27)-H(10) bond length is 0.93 Å. In the twenty-fourth C site, C(28) is bonded in a linear geometry to one C(20) and one C(37) atom. The C(28)-C(37) bond length is 1.22 Å. In the twenty-fifth C site, C(29) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(38) atom. The C(29)-C(38) bond length is 1.39 Å. In the twenty-sixth C site, C(30) is bonded in a distorted single-bond geometry to one C(21) and one H(11) atom. The C(30)-H(11) bond length is 0.93 Å. In the twenty-seventh C site, C(31) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(40) atom. The C(31)-C(40) bond length is 1.40 Å. In the twenty-eighth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(22), one C(41), and one H(12) atom. The C(32)-C(41) bond length is 1.40 Å. The C(32)-H(12) bond length is 0.94 Å. In the twenty-ninth C site, C(33) is bonded in a distorted single-bond geometry to one C(24) and one H(13) atom. The C(33)-H(13) bond length is 0.93 Å. In the thirtieth C site, C(35) is bonded in a distorted single-bond geometry to one C(26) and one H(15) atom. The C(35)-H(15) bond length is 0.93 Å. In the thirty-first C site, C(37) is bonded in a linear geometry to one C(28) and one C(44) atom. The C(37)-C(44) bond length is 1.39 Å. In the thirty-second C site, C(38) is bonded in a distorted trigonal planar geometry to one C(29), one C(45), and one H(17) atom. The C(38)-C(45) bond length is 1.38 Å. The C(38)-H(17) bond length is 0.94 Å. In the thirty-third C site, C(40) is bonded in a distorted single-bond geometry to one C(31) and one H(19) atom. The C(40)-H(19) bond length is 0.94 Å. In the thirty-fourth C site, C(41) is bonded in a distorted single-bond geometry to one C(32) and one H(20) atom. The C(41)-H(20) bond length is 0.93 Å. In the thirty-fifth C site, C(44) is bonded in a trigonal planar geometry to one C(37), one C(47), and one C(48) atom. The C(44)-C(47) bond length is 1.41 Å. The C(44)-C(48) bond length is 1.39 Å. In the thirty-sixth C site, C(45) is bonded in a distorted single-bond geometry to one C(38) and one H(23) atom. The C(45)-H(23) bond length is 0.94 Å. In the thirty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(44) and one H(25) atom. The C(47)-H(25) bond length is 0.93 Å. In the thirty-eighth C site, C(48) is bonded in a distorted single-bond geometry to one C(44) and one H(26) atom. The C(48)-H(26) bond length is 0.93 Å. There are eighteen inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(25) is bonded in a single-bond geometry to one C(47) atom. In the fourth H site, H(23) is bonded in a single-bond geometry to one C(45) 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(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(27) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(30) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(32) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(35) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(26) is bonded in a single-bond geometry to one C(48) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(41) atom. In each C9H4 cluster, there are thirty-six inequivalent C sites. In the first C site, C(63) is bonded in a distorted single-bond geometry to one C(67) and one H(35) atom. The C(63)-C(67) bond length is 1.40 Å. The C(63)-H(35) bond length is 0.94 Å. In the second C site, C(64) is bonded in a single-bond geometry to one C(67) and one H(36) atom. The C(64)-C(67) bond length is 1.40 Å. The C(64)-H(36) bond length is 0.93 Å. In the third C site, C(67) is bonded in a trigonal planar geometry to one C(63), one C(64), and one C(70) atom. The C(67)-C(70) bond length is 1.41 Å. In the fourth C site, C(70) is bonded in a linear geometry to one C(67) and one C(71) atom. The C(70)-C(71) bond length is 1.26 Å. In the fifth C site, C(71) is bonded in a linear geometry to one C(70) and one C(72) atom. The C(71)-C(72) bond length is 1.41 Å. In the sixth C site, C(72) is bonded in a trigonal planar geometry to one C(71), one C(73), and one C(74) atom. The C(72)-C(73) bond length is 1.40 Å. The C(72)-C(74) bond length is 1.40 Å. In the seventh C site, C(73) is bonded in a trigonal planar geometry to one C(72), one C(75), and one C(76) atom. The C(73)-C(75) bond length is 1.56 Å. The C(73)-C(76) bond length is 1.40 Å. In the eighth C site, C(74) is bonded in a trigonal planar geometry to one C(72), one C(77), and one C(78) atom. The C(74)-C(77) bond length is 1.51 Å. The C(74)-C(78) bond length is 1.41 Å. In the ninth C site, C(75) is bonded in a distorted single-bond geometry to one C(73), one C(79), one C(80), and one H(41) atom. The C(75)-C(79) bond length is 1.44 Å. The C(75)-C(80) bond length is 1.53 Å. The C(75)-H(41) bond length is 0.99 Å. In the tenth C site, C(76) is bonded in a trigonal planar geometry to one C(73), one C(81), and one C(82) atom. The C(76)-C(81) bond length is 1.50 Å. The C(76)-C(82) bond length is 1.40 Å. In the eleventh C site, C(77) is bonded in a single-bond geometry to one C(74), one C(83), one C(84), and one H(42) atom. The C(77)-C(83) bond length is 1.61 Å. The C(77)-C(84) bond length is 1.49 Å. The C(77)-H(42) bond length is 0.98 Å. In the twelfth C site, C(78) is bonded in a trigonal planar geometry to one C(74), one C(82), and one C(85) atom. The C(78)-C(82) bond length is 1.39 Å. The C(78)-C(85) bond length is 1.52 Å. In the thirteenth C site, C(79) is bonded in a trigonal planar geometry to one C(75), one C(86), and one C(87) atom. The C(79)-C(86) bond length is 1.40 Å. The C(79)-C(87) bond length is 1.40 Å. In the fourteenth C site, C(80) is bonded in a trigonal planar geometry to one C(75), one C(88), and one C(89) atom. The C(80)-C(88) bond length is 1.39 Å. The C(80)-C(89) bond length is 1.40 Å. In the fifteenth C site, C(81) is bonded in a distorted single-bond geometry to one C(76), one C(86), one C(88), and one H(43) atom. The C(81)-C(86) bond length is 1.54 Å. The C(81)-C(88) bond length is 1.47 Å. The C(81)-H(43) bond length is 0.99 Å. In the sixteenth C site, C(82) is bonded in a trigonal planar geometry to one C(76), one C(78), and one C(90) atom. The C(82)-C(90) bond length is 1.44 Å. In the seventeenth C site, C(83) is bonded in a trigonal planar geometry to one C(77), one C(91), and one C(92) atom. The C(83)-C(91) bond length is 1.40 Å. The C(83)-C(92) bond length is 1.40 Å. In the eighteenth C site, C(84) is bonded in a trigonal planar geometry to one C(77), one C(93), and one C(94) atom. The C(84)-C(93) bond length is 1.40 Å. The C(84)-C(94) bond length is 1.40 Å. In the nineteenth C site, C(85) is bonded in a distorted single-bond geometry to one C(78), one C(91), one C(93), and one H(44) atom. The C(85)-C(91) bond length is 1.49 Å. The C(85)-C(93) bond length is 1.55 Å. The C(85)-H(44) bond length is 0.99 Å. In the twentieth C site, C(86) is bonded in a trigonal planar geometry to one C(79), one C(81), and one C(95) atom. The C(86)-C(95) bond length is 1.40 Å. In the twenty-first C site, C(87) is bonded in a distorted single-bond geometry to one C(79) and one H(45) atom. The C(87)-H(45) bond length is 0.93 Å. In the twenty-second C site, C(88) is bonded in a trigonal planar geometry to one C(80), one C(81), and one C(97) atom. The C(88)-C(97) bond length is 1.39 Å. In the twenty-third C site, C(89) is bonded in a distorted single-bond geometry to one C(80) and one H(46) atom. The C(89)-H(46) bond length is 0.93 Å. In the twenty-fourth C site, C(90) is bonded in a linear geometry to one C(82) and one C(99) atom. The C(90)-C(99) bond length is 1.17 Å. In the twenty-fifth C site, C(91) is bonded in a trigonal planar geometry to one C(100), one C(83), and one C(85) atom. The C(91)-C(100) bond length is 1.39 Å. In the twenty-sixth C site, C(92) is bonded in a distorted single-bond geometry to one C(83) and one H(47) atom. The C(92)-H(47) bond length is 0.92 Å. In the twenty-seventh C site, C(93) is bonded in a trigonal planar geometry to one C(102), one C(84), and one C(85) atom. The C(93)-C(102) bond length is 1.40 Å. In the twenty-eighth C site, C(94) is bonded in a distorted single-bond geometry to one C(84) and one H(48) atom. The C(94)-H(48) bond length is 0.94 Å. In the twenty-ninth C site, C(95) is bonded in a distorted single-bond geometry to one C(86) and one H(49) atom. The C(95)-H(49) bond length is 0.93 Å. In the thirtieth C site, C(97) is bonded in a distorted single-bond geometry to one C(88) and one H(51) atom. The C(97)-H(51) bond length is 0.93 Å. In the thirty-first C site, C(99) is bonded in a linear geometry to one C(106) and one C(90) atom. The C(99)-C(106) bond length is 1.40 Å. In the thirty-second C site, C(100) is bonded in a distorted single-bond geometry to one C(91) and one H(53) atom. The C(100)-H(53) bond length is 0.93 Å. In the thirty-third C site, C(102) is bonded in a distorted single-bond geometry to one C(93) and one H(55) atom. The C(102)-H(55) bond length is 0.92 Å. In the thirty-fourth C site, C(106) is bonded in a trigonal planar geometry to one C(109), one C(110), and one C(99) atom. The C(106)-C(109) bond length is 1.39 Å. The C(106)-C(110) bond length is 1.39 Å. In the thirty-fifth C site, C(109) is bonded in a distorted single-bond geometry to one C(106) and one H(61) atom. The C(109)-H(61) bond length is 0.93 Å. In the thirty-sixth C site, C(110) is bonded in a distorted single-bond geometry to one C(106) and one H(62) atom. The C(110)-H(62) bond length is 0.93 Å. There are sixteen inequivalent H sites. In the first H site, H(35) is bonded in a single-bond geometry to one C(63) atom. In the second H site, H(36) is bonded in a single-bond geometry to one C(64) atom. In the third H site, H(41) is bonded in a single-bond geometry to one C(75) atom. In the fourth H site, H(42) is bonded in a single-bond geometry to one C(77) atom. In the fifth H site, H(43) is bonded in a single-bond geometry to one C(81) atom. In the sixth H site, H(44) is bonded in a single-bond geometry to one C(85) atom. In the seventh H site, H(45) is bonded in a single-bond geometry to one C(87) atom. In the eighth H site, H(46) is bonded in a single-bond geometry to one C(89) atom. In the ninth H site, H(47) is bonded in a single-bond geometry to one C(92) atom. In the tenth H site, H(48) is bonded in a single-bond geometry to one C(94) atom. In the eleventh H site, H(49) is bonded in a single-bond geometry to one C(95) atom. In the twelfth H site, H(51) is bonded in a single-bond geometry to one C(97) atom. In the thirteenth H site, H(53) is bonded in a single-bond geometry to one C(100) atom. In the fourteenth H site, H(55) is bonded in a single-bond geometry to one C(102) atom. In the fifteenth H site, H(61) is bonded in a single-bond geometry to one C(109) atom. In the sixteenth H site, H(62) is bonded in a single-bond geometry to one C(110) atom. In the Zn3C20H12(N2O7)2 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(2), one O(2), one O(4), and one O(5) atom to form corner-sharing ZnNO3 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. The Zn(1)-N(2) bond length is 2.00 Å. The Zn(1)-O(2) bond length is 1.96 Å. The Zn(1)-O(4) bond length is 1.91 Å. The Zn(1)-O(5) bond length is 2.05 Å. In the second Zn site, Zn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZnO6 octahedra. Both Zn(3)-O(1) bond lengths are 2.09 Å. Both Zn(3)-O(2) bond lengths are 2.04 Å. Both Zn(3)-O(3) bond lengths are 2.04 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(4) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(4) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.94 Å. In the fourth C site, C(4) is bonded in a 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(68) is bonded in a 2-coordinate geometry to one N(2) and one H(39) atom. The C(68)-N(2) bond length is 1.39 Å. The C(68)-H(39) bond length is 0.94 Å. In the sixth C site, C(69) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(40) atom. The C(69)-N(2) bond length is 1.39 Å. The C(69)-H(40) bond length is 0.94 Å. In the seventh C site, C(111) is bonded in a distorted single-bond geometry to one C(113) and one H(63,64) atom. The C(111)-C(113) bond length is 1.39 Å. The C(111)-H(63,64) bond length is 0.93 Å. In the eighth C site, C(112) is bonded in a distorted single-bond geometry to one C(113) and one H(63,64) atom. The C(112)-C(113) bond length is 1.40 Å. The C(112)-H(63,64) bond length is 0.94 Å. In the ninth C site, C(113) is bonded in a trigonal planar geometry to one C(111), one C(112), and one C(114) atom. The C(113)-C(114) bond length is 1.51 Å. In the tenth C site, C(114) is bonded in a distorted bent 120 degrees geometry to one C(113), one O(3), and one O(5) atom. The C(114)-O(3) bond length is 1.29 Å. The C(114)-O(5) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. The N(1)-O(2) bond length is 1.31 Å. The N(1)-O(6) bond length is 1.30 Å. The N(1)-O(7) bond length is 1.30 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(68), and one C(69) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(39) is bonded in a single-bond geometry to one C(68) atom. In the fourth H site, H(40) is bonded in a single-bond geometry to one C(69) atom. In the fifth H site, H(63,64) is bonded in a single-bond geometry to one C(111) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zn(1), one Zn(3), and one N(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(114) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the fifth O site, O(7) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(114) atom. In the seventh O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the ZnC10NH6O4 cluster, Zn(2) is bonded in a trigonal bipyramidal geometry to one N(3), one O(10), one O(11), one O(8), and one O(9) atom. The Zn(2)-N(3) bond length is 2.01 Å. The Zn(2)-O(10) bond length is 2.03 Å. The Zn(2)-O(11) bond length is 2.11 Å. The Zn(2)-O(8) bond length is 2.06 Å. The Zn(2)-O(9) bond length is 2.06 Å. There are ten inequivalent C sites. In the first C site, C(49) is bonded in a distorted single-bond geometry to one C(51) and one H(27) atom. The C(49)-C(51) bond length is 1.38 Å. The C(49)-H(27) bond length is 0.93 Å. In the second C site, C(50) is bonded in a distorted single-bond geometry to one C(51) and one H(28) atom. The C(50)-C(51) bond length is 1.40 Å. The C(50)-H(28) bond length is 0.93 Å. In the third C site, C(51) is bonded in a trigonal planar geometry to one C(49), one C(50), and one C(52) atom. The C(51)-C(52) bond length is 1.51 Å. In the fourth C site, C(52) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(8), and one O(9) atom. The C(52)-O(8) bond length is 1.23 Å. The C(52)-O(9) bond length is 1.20 Å. In the fifth C site, C(53) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(29) atom. The C(53)-N(3) bond length is 1.39 Å. The C(53)-H(29) bond length is 0.93 Å. In the sixth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(30) atom. The C(54)-N(3) bond length is 1.39 Å. The C(54)-H(30) bond length is 0.94 Å. In the seventh C site, C(55) is bonded in a bent 120 degrees geometry to one C(58), one O(10), and one O(11) atom. The C(55)-C(58) bond length is 1.51 Å. The C(55)-O(10) bond length is 1.24 Å. The C(55)-O(11) bond length is 1.19 Å. In the eighth C site, C(58) is bonded in a trigonal planar geometry to one C(55), one C(60), and one C(61) atom. The C(58)-C(60) bond length is 1.40 Å. The C(58)-C(61) bond length is 1.41 Å. In the ninth C site, C(60) is bonded in a distorted single-bond geometry to one C(58) and one H(33) atom. The C(60)-H(33) bond length is 0.94 Å. In the tenth C site, C(61) is bonded in a distorted single-bond geometry to one C(58) and one H(34) atom. The C(61)-H(34) bond length is 0.94 Å. N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(53), and one C(54) atom. There are six inequivalent H sites. In the first H site, H(27) is bonded in a single-bond geometry to one C(49) atom. In the second H site, H(28) is bonded in a single-bond geometry to one C(50) atom. In the third H site, H(29) is bonded in a single-bond geometry to one C(53) atom. In the fourth H site, H(30) is bonded in a single-bond geometry to one C(54) atom. In the fifth H site, H(33) is bonded in a single-bond geometry to one C(60) atom. In the sixth H site, H(34) is bonded in a single-bond geometry to one C(61) atom. There are four inequivalent O sites. In the first O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(52) atom. In the second O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(52) atom. In the third O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(55) atom. In the fourth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(55) atom. Linkers: 4 [O]C(=O)c1ccc(C#Cc2c3c(c(C#Cc4ccc(C([O])=O)cc4)c4c2[C@H]2c5ccccc5[C@@H]4c4ccccc42)[C@H]2c4ccccc4[C@@H]3c3ccccc32)cc1 ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 1 O=[N+]([O-])O[Zn]1O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[N+](=O)[O-])O[C]O2 ,1 [C]1O[Zn]234O[C]O[Zn]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 6.68 A, density 0.99 g/cm3, surface area 4971.65 m2/g, accessible volume 0.52 cm3/g |
GULCAS_clean | Fe3P4H4(O6F)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form FeO4F square pyramids that share a cornercorner with one Fe(2)O4F2 octahedra, corners with two equivalent P(1)HO3 tetrahedra, and corners with two equivalent P(2)HO3 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The Fe(1)-O(1) bond length is 2.01 Å. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(3) bond length is 1.99 Å. The Fe(1)-O(4) bond length is 1.99 Å. The Fe(1)-F(1) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F square pyramids, corners with two equivalent P(1)HO3 tetrahedra, and corners with two equivalent P(2)HO3 tetrahedra. Both Fe(2)-O(5) bond lengths are 1.97 Å. Both Fe(2)-O(6) bond lengths are 1.99 Å. Both Fe(2)-F(1) bond lengths are 1.98 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(3), and one O(5) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra and corners with two equivalent Fe(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 42°. The P(1)-H(1) bond length is 1.40 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.52 Å. In the second P site, P(2) is bonded to one H(2), one O(2), one O(4), and one O(6) atom to form PHO3 tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra and corners with two equivalent Fe(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 45°. The P(2)-H(2) bond length is 1.33 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.53 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 distorted single-bond geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 4.33 A, density 1.84 g/cm3, surface area 2628.48 m2/g, accessible volume 0.22 cm3/g |
NIKYOW_clean | Fe(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. The Fe(1)-O(1) bond length is 2.12 Å. The Fe(1)-O(11) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(5) bond length is 2.16 Å. The Fe(1)-O(7) bond length is 2.15 Å. The Fe(1)-O(9) bond length is 2.06 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(2)-O(1) bond length is 2.15 Å. The Fe(2)-O(12) bond length is 2.07 Å. The Fe(2)-O(2) bond length is 2.08 Å. The Fe(2)-O(3) bond length is 2.11 Å. The Fe(2)-O(5) bond length is 2.14 Å. The Fe(2)-O(7) bond length is 2.14 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Fe(3)-O(4) bond lengths are 2.14 Å. Both Fe(3)-O(6) bond lengths are 2.08 Å. Both Fe(3)-O(9) bond lengths are 2.16 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. Both Fe(4)-O(10) bond lengths are 2.12 Å. Both Fe(4)-O(11) bond lengths are 2.15 Å. Both Fe(4)-O(8) bond lengths are 2.10 Å. There are six 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 1.28 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 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 1.27 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 1.27 Å. The C(3)-O(6) bond length is 1.24 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 1.28 Å. The C(4)-O(8) bond length is 1.23 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 1.22 Å. The C(5)-O(9) bond length is 1.29 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 1.28 Å. The C(6)-O(12) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 4.57 A, density 1.80 g/cm3, surface area 2590.00 m2/g, accessible volume 0.26 cm3/g |
HEDCIE_clean | Cu(OOCC6H4COO)CuC10NH6O4(CH)8C3H2(C2O)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixty-four 02329_fluka molecules; four 2,3-dimethyl-1,3-butadiene molecules; sixteen dimethyl ether molecules; four Cu(OOCC6H4COO) clusters; and four CuC10NH6O4 clusters. In each Cu(OOCC6H4COO) cluster, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(9) atom. The Cu(2)-O(5) bond length is 1.98 Å. The Cu(2)-O(6) bond length is 1.99 Å. The Cu(2)-O(7) bond length is 2.00 Å. The Cu(2)-O(9) bond length is 1.99 Å. There are eight inequivalent C sites. In the first C site, C(19) is bonded in a distorted single-bond geometry to one C(7) and one H(9) atom. The C(19)-C(7) bond length is 1.42 Å. The C(19)-H(9) bond length is 0.93 Å. In the second C site, C(20) is bonded in a trigonal planar geometry to one C(14), one C(27), and one C(4) atom. The C(20)-C(14) bond length is 1.40 Å. The C(20)-C(27) bond length is 1.40 Å. The C(20)-C(4) bond length is 1.52 Å. In the third C site, C(27) is bonded in a distorted single-bond geometry to one C(20) and one H(14) atom. The C(27)-H(14) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(20), one O(5), and one O(9) atom. The C(4)-O(5) bond length is 1.24 Å. The C(4)-O(9) bond length is 1.31 Å. In the fifth C site, C(14) is bonded in a distorted single-bond geometry to one C(20) and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(19) atom. The C(7)-C(10) bond length is 1.50 Å. The C(7)-C(12) bond length is 1.43 Å. In the seventh C site, C(10) is bonded in a bent 120 degrees geometry to one C(7), one O(6), and one O(7) atom. The C(10)-O(6) bond length is 1.25 Å. The C(10)-O(7) bond length is 1.34 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(12)-H(5) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(27) atom. There are four inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(4) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(10) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(10) atom. In the fourth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(4) atom. In each CuC10NH6O4 cluster, Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 2.19 Å. The Cu(1)-O(1) bond length is 2.02 Å. The Cu(1)-O(2) bond length is 2.02 Å. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(4) bond length is 2.02 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(23), one O(1), and one O(2) atom. The C(1)-C(23) bond length is 1.55 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.30 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.29 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(21), and one C(8) atom. The C(3)-C(21) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the fifth C site, C(13) is bonded in a distorted single-bond geometry to one C(23) and one H(6) atom. The C(13)-C(23) bond length is 1.42 Å. The C(13)-H(6) bond length is 0.93 Å. In the sixth C site, C(21) is bonded in a distorted single-bond geometry to one C(3) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the seventh C site, C(23) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(29) atom. The C(23)-C(29) bond length is 1.35 Å. In the eighth C site, C(29) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(29)-H(16) bond length is 0.93 Å. In the ninth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(18) atom. The C(31)-N(1) bond length is 1.37 Å. The C(31)-H(18) bond length is 0.93 Å. In the tenth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(19) atom. The C(32)-N(1) bond length is 1.32 Å. The C(32)-H(19) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(31), and one C(32) atom. There are six inequivalent H sites. In the first H site, H(3) 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(13) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(29) atom. In the fifth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the sixth H site, H(19) is bonded in a single-bond geometry to one C(32) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 8 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1 ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: lvt. The MOF has largest included sphere 6.94 A, density 1.03 g/cm3, surface area 4347.36 m2/g, accessible volume 0.45 cm3/g |
QOFBIY_clean | AgH12(C3N)6 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight AgH12(C3N)6 clusters. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(9) atom. The Ag(1)-N(1) bond length is 2.32 Å. The Ag(1)-N(3) bond length is 2.26 Å. The Ag(1)-N(9) bond length is 2.28 Å. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one N(2), one N(7), and one N(8) atom. The Ag(2)-N(2) bond length is 2.29 Å. The Ag(2)-N(7) bond length is 2.29 Å. The Ag(2)-N(8) bond length is 2.25 Å. There are thirty-six inequivalent C sites. In the first C site, C(32) is bonded in a trigonal planar geometry to one C(16), one C(24), and one C(27) atom. The C(32)-C(16) bond length is 1.40 Å. The C(32)-C(24) bond length is 1.48 Å. The C(32)-C(27) bond length is 1.39 Å. In the second C site, C(34) is bonded in a distorted single-bond geometry to one C(19), one C(35), and one H(22) atom. The C(34)-C(19) bond length is 1.38 Å. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(22) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(13), one C(8), and one H(1) atom. The C(1)-C(13) bond length is 1.39 Å. The C(1)-C(8) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a distorted single-bond geometry to one C(23), one C(4), and one H(2) atom. The C(2)-C(23) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the fifth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(10), and one N(11) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-N(10) bond length is 1.34 Å. The C(3)-N(11) bond length is 1.34 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(3) atom. The C(4)-C(10) bond length is 1.39 Å. In the seventh C site, C(5) is bonded in a distorted single-bond geometry to one C(15) and one H(3,11) atom. The C(5)-C(15) bond length is 1.40 Å. The C(5)-H(3,11) bond length is 0.93 Å. In the eighth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(4) atom. The C(6)-N(7) bond length is 1.35 Å. The C(6)-H(4) bond length is 0.93 Å. In the ninth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(5) atom. The C(7)-N(3) bond length is 1.34 Å. The C(7)-H(5) bond length is 0.93 Å. In the tenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(1), and one H(6) atom. The C(8)-N(1) bond length is 1.35 Å. The C(8)-H(6) bond length is 0.93 Å. In the eleventh C site, C(9) is bonded in a distorted trigonal planar geometry to one C(13), one N(4), and one N(5) atom. The C(9)-C(13) bond length is 1.50 Å. The C(9)-N(4) bond length is 1.33 Å. The C(9)-N(5) bond length is 1.34 Å. In the twelfth C site, C(10) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(7) atom. The C(10)-C(12) bond length is 1.38 Å. The C(10)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(11), and one N(12) atom. The C(11)-C(19) bond length is 1.49 Å. The C(11)-N(11) bond length is 1.33 Å. The C(11)-N(12) bond length is 1.34 Å. In the fourteenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one N(8), and one H(8) atom. The C(12)-N(8) bond length is 1.35 Å. The C(12)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(13) is bonded in a trigonal planar geometry to one C(1), one C(17), and one C(9) atom. The C(13)-C(17) bond length is 1.39 Å. In the sixteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(14)-N(2) bond length is 1.34 Å. The C(14)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(15) is bonded in a trigonal planar geometry to one C(28), one C(29), and one C(5) atom. The C(15)-C(28) bond length is 1.39 Å. The C(15)-C(29) bond length is 1.49 Å. In the eighteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(32) and one H(10) atom. The C(16)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(13) and one H(3,11) atom. The C(17)-H(3,11) bond length is 0.93 Å. In the twentieth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(12) atom. The C(18)-N(7) bond length is 1.34 Å. The C(18)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(19) is bonded in a trigonal planar geometry to one C(11), one C(34), and one C(36) atom. The C(19)-C(36) bond length is 1.38 Å. In the twenty-second C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(13) atom. The C(20)-N(9) bond length is 1.34 Å. The C(20)-H(13) bond length is 0.93 Å. In the twenty-third C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(21)-N(3) bond length is 1.35 Å. The C(21)-H(14) bond length is 0.93 Å. In the twenty-fourth C site, C(22) is bonded in a distorted single-bond geometry to one C(31) and one H(15) atom. The C(22)-C(31) bond length is 1.39 Å. The C(22)-H(15) bond length is 0.93 Å. In the twenty-fifth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(2), one N(8), and one H(16) atom. The C(23)-N(8) bond length is 1.34 Å. The C(23)-H(16) bond length is 0.93 Å. In the twenty-sixth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(32), one N(5), and one N(6) atom. The C(24)-N(5) bond length is 1.34 Å. The C(24)-N(6) bond length is 1.34 Å. In the twenty-seventh C site, C(25) is bonded in a distorted trigonal planar geometry to one C(31), one N(10), and one N(12) atom. The C(25)-C(31) bond length is 1.49 Å. The C(25)-N(10) bond length is 1.34 Å. The C(25)-N(12) bond length is 1.34 Å. In the twenty-eighth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(17) atom. The C(26)-N(1) bond length is 1.35 Å. The C(26)-H(17) bond length is 0.93 Å. In the twenty-ninth C site, C(28) is bonded in a distorted single-bond geometry to one C(15) and one H(19) atom. The C(28)-H(19) bond length is 0.93 Å. In the thirtieth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(4), and one N(6) atom. The C(29)-N(4) bond length is 1.35 Å. The C(29)-N(6) bond length is 1.34 Å. In the thirty-first C site, C(27) is bonded in a distorted single-bond geometry to one C(32) and one H(18) atom. The C(27)-H(18) bond length is 0.93 Å. In the thirty-second C site, C(31) is bonded in a trigonal planar geometry to one C(22), one C(25), and one C(33) atom. The C(31)-C(33) bond length is 1.40 Å. In the thirty-third C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(20) atom. The C(30)-N(2) bond length is 1.35 Å. The C(30)-H(20) bond length is 0.93 Å. In the thirty-fourth C site, C(33) is bonded in a distorted single-bond geometry to one C(31) and one H(21) atom. The C(33)-H(21) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one N(9), and one H(23) atom. The C(35)-N(9) bond length is 1.35 Å. The C(35)-H(23) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(19) and one H(24) atom. The C(36)-H(24) bond length is 0.93 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(26), and one C(8) atom. In the second N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(12), and one C(23) atom. In the third N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(14), and one C(30) atom. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(21), and one C(7) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(24) and one C(9) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(24) and one C(29) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ag(2), one C(18), and one C(6) atom. In the eighth N site, N(4) is bonded in a bent 120 degrees geometry to one C(29) and one C(9) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ag(1), one C(20), and one C(35) atom. In the tenth N site, N(10) is bonded in a bent 120 degrees geometry to one C(25) and one C(3) atom. In the eleventh N site, N(11) is bonded in a bent 120 degrees geometry to one C(11) and one C(3) atom. In the twelfth N site, N(12) is bonded in a bent 120 degrees geometry to one C(11) and one C(25) atom. There are twenty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(3,11) 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(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) 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(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(36) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.01 A, density 1.34 g/cm3, surface area 3919.00 m2/g, accessible volume 0.37 cm3/g |
GUVBOQ_clean | Zn9H84(C81O37)2 crystallizes in the cubic P4_132 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(13), one O(4), and one O(6) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.96 Å. The Zn(1)-O(13) bond length is 2.02 Å. The Zn(1)-O(4) bond length is 1.95 Å. The Zn(1)-O(6) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Both Zn(2)-O(2) bond lengths are 2.07 Å. Both Zn(2)-O(3) bond lengths are 2.09 Å. Both Zn(2)-O(5) bond lengths are 2.05 Å. There are twenty-seven inequivalent C sites. In the first C site, C(13) is bonded in a single-bond geometry to one C(12), one C(8), and one H(5) atom. The C(13)-C(12) bond length is 1.40 Å. The C(13)-C(8) bond length is 1.36 Å. The C(13)-H(5) bond length is 0.93 Å. In the second C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(19) atom. The C(14)-C(10) bond length is 1.50 Å. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.38 Å. In the third C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(6) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(6) bond length is 0.93 Å. In the fourth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one O(8) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-O(8) bond length is 1.35 Å. In the fifth 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 1.49 Å. In the sixth C site, C(18) is bonded in a single-bond geometry to one C(17) and one O(10) atom. The C(18)-O(10) bond length is 1.09 Å. In the seventh C site, C(19) is bonded in a single-bond geometry to one C(14) and one H(7) atom. The C(19)-H(7) bond length is 0.93 Å. In the eighth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.25 Å. The C(20)-O(4) bond length is 1.24 Å. In the ninth C site, C(21) is bonded in a trigonal planar geometry to one C(12), one C(22), and one C(26) atom. The C(21)-C(12) bond length is 1.48 Å. The C(21)-C(22) bond length is 1.42 Å. The C(21)-C(26) bond length is 1.41 Å. In the tenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(8) atom. The C(22)-H(8) bond length is 0.93 Å. In the eleventh C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one O(9) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-O(9) bond length is 1.36 Å. In the twelfth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(27) bond length is 1.49 Å. In the thirteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one O(11) atom. The C(25)-O(11) bond length is 1.32 Å. In the fourteenth C site, C(26) is bonded in a single-bond geometry to one C(21) and one H(9) atom. The C(26)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(5), and one O(6) atom. The C(27)-O(5) bond length is 1.27 Å. The C(27)-O(6) bond length is 1.25 Å. In the sixteenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.23 Å. In the seventeenth 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 1.38 Å. In the eighteenth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one O(12) atom. The C(3)-O(12) bond length is 1.32 Å. In the nineteenth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(1) bond length is 0.93 Å. In the twentieth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.49 Å. In the twenty-first C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the twenty-second C site, C(7) is bonded in a single-bond geometry to one C(2) and one O(7) atom. The C(7)-O(7) bond length is 1.30 Å. In the twenty-third C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(9) bond length is 1.41 Å. In the twenty-fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(3) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-H(3) bond length is 0.93 Å. In the twenty-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. In the twenty-sixth C site, C(11) is bonded in a single-bond geometry to one C(10), one C(12), and one H(4) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-H(4) bond length is 0.93 Å. In the twenty-seventh C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(21) atom. There are fourteen 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(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(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(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(7) atom. The H(10)-O(7) bond length is 0.82 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(8) atom. The H(11)-O(8) bond length is 0.82 Å. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(9) atom. The H(12)-O(9) bond length is 0.82 Å. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(11) atom. The H(13)-O(11) bond length is 0.82 Å. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one O(12) atom. The H(14)-O(12) bond length is 0.82 Å. There are thirteen 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 distorted bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(20) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(20) atom. In the fifth O site, O(13) is bonded in a trigonal non-coplanar geometry to three equivalent Zn(1) atoms. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(27) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(7) and one H(10) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one C(16) and one H(11) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one C(23) and one H(12) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one C(25) and one H(13) atom. In the twelfth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(27) atom. In the thirteenth O site, O(12) is bonded in a water-like geometry to one C(3) and one H(14) atom. Linkers: 24 [O]C(=O)[C]1C(=O)C=C(c2cc(-c3cc(O)c(C([O])=O)c(O)c3)cc(-c3cc(O)c(C([O])=O)c(O)c3)c2)C=C1O. Metal clusters: 36 [Zn]. The MOF has largest included sphere 8.83 A, density 1.44 g/cm3, surface area 3669.73 m2/g, accessible volume 0.34 cm3/g |
RIYBEI_clean | (ZnC4H4(NI)2)2ZnC16N5H10I2(C4NH2)3 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight C4NH2 clusters, eight ZnC16N5H10I2 clusters, and sixteen ZnC4H4(NI)2 clusters. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(26) is bonded in a distorted single-bond geometry to one C(36) and one H(16) atom. The C(26)-C(36) bond length is 1.39 Å. The C(26)-H(16) bond length is 0.95 Å. In the second C site, C(27) is bonded in a distorted single-bond geometry to one C(4) and one H(7) atom. The C(27)-C(4) bond length is 1.38 Å. The C(27)-H(7) bond length is 0.95 Å. In the third C site, C(28) is bonded in a distorted trigonal planar geometry to one C(36), one N(12), and one N(7) atom. The C(28)-C(36) bond length is 1.49 Å. The C(28)-N(12) bond length is 1.34 Å. The C(28)-N(7) bond length is 1.33 Å. In the fourth C site, C(30) is bonded in a trigonal planar geometry to one C(14), one C(19), and one C(35) atom. The C(30)-C(14) bond length is 1.38 Å. The C(30)-C(19) bond length is 1.37 Å. The C(30)-C(35) bond length is 1.50 Å. In the fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(30), one N(1), and one N(7) atom. The C(35)-N(1) bond length is 1.34 Å. The C(35)-N(7) bond length is 1.33 Å. In the sixth C site, C(36) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(9) atom. The C(36)-C(9) bond length is 1.38 Å. In the seventh C site, C(1) is bonded in a distorted single-bond geometry to one C(4) and one H(17) atom. The C(1)-C(4) bond length is 1.38 Å. The C(1)-H(17) bond length is 0.95 Å. In the eighth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(23), and one C(27) atom. The C(4)-C(23) bond length is 1.49 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(36) and one H(4) atom. The C(9)-H(4) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(30) and one H(1) atom. The C(14)-H(1) bond length is 0.95 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(30) and one H(24) atom. The C(19)-H(24) bond length is 0.95 Å. In the twelfth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one N(12) atom. The C(23)-N(1) bond length is 1.34 Å. The C(23)-N(12) bond length is 1.34 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(23) and one C(35) atom. In the second N site, N(7) is bonded in a bent 120 degrees geometry to one C(28) and one C(35) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(23) and one C(28) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(14) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(27) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(24) is bonded in a single-bond geometry to one C(19) atom. In each ZnC16N5H10I2 cluster, Zn(3) is bonded in a tetrahedral geometry to one N(10), one N(8), one I(5), and one I(6) atom. The Zn(3)-N(10) bond length is 2.05 Å. The Zn(3)-N(8) bond length is 2.07 Å. The Zn(3)-I(5) bond length is 2.56 Å. The Zn(3)-I(6) bond length is 2.54 Å. There are sixteen inequivalent C sites. In the first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(24), one N(2), and one N(9) atom. The C(31)-C(24) bond length is 1.48 Å. The C(31)-N(2) bond length is 1.34 Å. The C(31)-N(9) bond length is 1.33 Å. In the second C site, C(33) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(33)-C(5) bond length is 1.49 Å. The C(33)-C(7) bond length is 1.40 Å. The C(33)-C(8) bond length is 1.38 Å. In the third C site, C(34) is bonded in a distorted single-bond geometry to one C(10) and one H(3) atom. The C(34)-C(10) bond length is 1.39 Å. The C(34)-H(3) bond length is 0.95 Å. In the fourth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(5) atom. The C(3)-N(10) bond length is 1.33 Å. The C(3)-H(5) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(33), one N(4), and one N(9) atom. The C(5)-N(4) bond length is 1.34 Å. The C(5)-N(9) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(2) atom. The C(6)-N(10) bond length is 1.34 Å. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(33) and one H(12) atom. The C(7)-H(12) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(33) and one H(21) atom. The C(8)-H(21) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(12), one C(22), and one C(34) atom. The C(10)-C(12) bond length is 1.41 Å. The C(10)-C(22) bond length is 1.47 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(10) atom. The C(12)-H(10) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(8), and one H(19) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-N(8) bond length is 1.34 Å. The C(15)-H(19) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(24), and one H(22) atom. The C(16)-C(24) bond length is 1.38 Å. The C(16)-H(22) bond length is 0.95 Å. In the thirteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(24) and one H(6) atom. The C(17)-C(24) bond length is 1.38 Å. The C(17)-H(6) bond length is 0.95 Å. In the fourteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(9) atom. The C(18)-N(8) bond length is 1.33 Å. The C(18)-H(9) bond length is 0.95 Å. In the fifteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(10), one N(2), and one N(4) atom. The C(22)-N(2) bond length is 1.34 Å. The C(22)-N(4) bond length is 1.33 Å. In the sixteenth C site, C(24) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(31) atom. There are five inequivalent N sites. In the first N site, N(2) is bonded in a bent 120 degrees geometry to one C(22) and one C(31) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(22) and one C(5) atom. In the third N site, N(8) is bonded in a trigonal planar geometry to one Zn(3), one C(15), and one C(18) atom. In the fourth N site, N(9) is bonded in a bent 120 degrees geometry to one C(31) and one C(5) atom. In the fifth N site, N(10) is bonded in a trigonal planar geometry to one Zn(3), one C(3), and one C(6) atom. There are ten inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(34) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(19) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(16) atom. There are two inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(11), one N(3), one I(3), and one I(4) atom. The Zn(1)-N(11) bond length is 2.04 Å. The Zn(1)-N(3) bond length is 2.05 Å. The Zn(1)-I(3) bond length is 2.56 Å. The Zn(1)-I(4) bond length is 2.56 Å. There are four inequivalent C sites. In the first C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(20) atom. The C(11)-N(11) bond length is 1.35 Å. The C(11)-H(20) bond length is 0.95 Å. In the second C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(13) atom. The C(29)-N(11) bond length is 1.35 Å. The C(29)-H(13) bond length is 0.95 Å. In the third C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(23) atom. The C(20)-N(3) bond length is 1.33 Å. The C(20)-H(23) bond length is 0.95 Å. In the fourth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(25)-N(3) bond length is 1.35 Å. The C(25)-H(8) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(20), and one C(25) atom. In the second N site, N(11) is bonded in a trigonal planar geometry to one Zn(1), one C(11), and one C(29) atom. There are four inequivalent H sites. In the first H site, H(8) is bonded in a single-bond geometry to one C(25) atom. In the second H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the third H site, H(20) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(23) is bonded in a single-bond geometry to one C(20) atom. There are two inequivalent I sites. In the first I site, I(3) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(4) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.31 A, density 1.20 g/cm3, surface area 3337.57 m2/g, accessible volume 0.60 cm3/g |
EXEQAA_clean | ScC8H4O5 crystallizes in the orthorhombic I2_12_12_1 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(10), one O(13), one O(15), one O(2), one O(7), and one O(8) atom to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Sc(1)-O(10) bond length is 2.10 Å. The Sc(1)-O(13) bond length is 2.04 Å. The Sc(1)-O(15) bond length is 2.04 Å. The Sc(1)-O(2) bond length is 2.13 Å. The Sc(1)-O(7) bond length is 2.12 Å. The Sc(1)-O(8) bond length is 2.11 Å. In the second Sc site, Sc(2) is bonded to one O(1), one O(11), one O(12), one O(13), one O(14), and one O(9) atom to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Sc(2)-O(1) bond length is 2.11 Å. The Sc(2)-O(11) bond length is 2.11 Å. The Sc(2)-O(12) bond length is 2.12 Å. The Sc(2)-O(13) bond length is 2.05 Å. The Sc(2)-O(14) bond length is 2.04 Å. The Sc(2)-O(9) bond length is 2.12 Å. In the third Sc site, Sc(3) is bonded to one O(16), one O(17), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Sc(3)-O(16) bond length is 2.04 Å. The Sc(3)-O(17) bond length is 2.04 Å. The Sc(3)-O(3) bond length is 2.12 Å. The Sc(3)-O(4) bond length is 2.11 Å. The Sc(3)-O(5) bond length is 2.12 Å. The Sc(3)-O(6) bond length is 2.12 Å. There are twenty-six inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(7), and one H(4) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(7) bond length is 1.38 Å. The C(9)-H(4) bond length is 0.95 Å. In the second C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.48 Å. The C(10)-C(12) bond length is 1.39 Å. In the third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.27 Å. The C(11)-O(6) bond length is 1.27 Å. In the fourth C site, C(12) is bonded in a distorted single-bond geometry to one C(10), one C(5), and one H(5) atom. The C(12)-C(5) bond length is 1.40 Å. The C(12)-H(5) bond length is 0.95 Å. In the fifth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(4), and one H(6) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(4) bond length is 1.39 Å. The C(13)-H(6) bond length is 0.95 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(16) bond length is 1.48 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(2), and one H(7) atom. The C(15)-C(2) bond length is 1.39 Å. The C(15)-H(7) bond length is 0.95 Å. In the eighth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(3), and one O(4) atom. The C(16)-O(3) bond length is 1.26 Å. The C(16)-O(4) bond length is 1.28 Å. In the ninth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(10), and one O(9) atom. The C(17)-C(18) bond length is 1.49 Å. The C(17)-O(10) bond length is 1.27 Å. The C(17)-O(9) bond length is 1.27 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-C(23) bond length is 1.38 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(24), and one H(8) atom. The C(19)-C(24) bond length is 1.37 Å. The C(19)-H(8) bond length is 0.95 Å. In the twelfth C site, C(20) is bonded in a distorted single-bond geometry to one C(21), one C(25), and one H(9) atom. The C(20)-C(21) bond length is 1.41 Å. The C(20)-C(25) bond length is 1.37 Å. The C(20)-H(9) bond length is 0.95 Å. In the thirteenth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-C(26) bond length is 1.39 Å. In the fourteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(11), and one O(12) atom. The C(22)-O(11) bond length is 1.27 Å. The C(22)-O(12) bond length is 1.27 Å. In the fifteenth C site, C(23) is bonded in a distorted single-bond geometry to two equivalent C(18) and one H(14) atom. The C(23)-H(14) bond length is 0.95 Å. In the sixteenth C site, C(24) is bonded in a trigonal planar geometry to one C(25) and two equivalent C(19) atoms. The C(24)-C(25) bond length is 1.51 Å. In the seventeenth C site, C(25) is bonded in a trigonal planar geometry to one C(24) and two equivalent C(20) atoms. In the eighteenth C site, C(26) is bonded in a distorted single-bond geometry to two equivalent C(21) and one H(15) atom. The C(26)-H(15) bond length is 0.95 Å. In the nineteenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the twentieth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(3) atom. The C(2)-C(3) bond length is 1.40 Å. In the twenty-first 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 0.95 Å. In the twenty-second C site, C(4) is bonded in a trigonal planar geometry to one C(13), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.50 Å. In the twenty-third C site, C(5) is bonded in a trigonal planar geometry to one C(12), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.40 Å. In the twenty-fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(3) bond length is 0.95 Å. In the twenty-fifth 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 1.47 Å. In the twenty-sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(7), and one O(8) atom. The C(8)-O(7) bond length is 1.28 Å. The C(8)-O(8) bond length is 1.27 Å. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. The H(1)-O(13) bond length is 0.83 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(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(14) atom. The H(10)-O(14) bond length is 0.83 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(15) atom. The H(11)-O(15) bond length is 0.83 Å. In the twelfth H site, H(12,13) is bonded in a single-bond geometry to one O(16) atom. The H(12,13)-O(16) bond length is 0.83 Å. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sc(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sc(3) and one C(16) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sc(3) and one C(16) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sc(3) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sc(3) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one C(8) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Sc(1) and one C(8) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sc(2) and one C(17) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one C(17) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Sc(2) and one C(22) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Sc(2) and one C(22) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Sc(1), one Sc(2), and one H(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to two equivalent Sc(2) and one H(10) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one H(11) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to two equivalent Sc(3) and one H(12,13) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to two equivalent Sc(3) and one H(12,13) atom. The O(17)-H(12,13) bond length is 0.84 Å. Linkers: 6 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 12 [Sc]. The MOF has largest included sphere 7.25 A, density 1.02 g/cm3, surface area 3553.53 m2/g, accessible volume 0.59 cm3/g |
VICYUD_clean | Zn2C26N4H12O9(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a Zn2C26N4H12O9 framework. In the Zn2C26N4H12O9 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one O(1), one O(6), and one O(7) atom. The Zn(1)-N(1) bond length is 2.14 Å. The Zn(1)-N(2) bond length is 2.15 Å. The Zn(1)-O(1) bond length is 2.26 Å. The Zn(1)-O(6) bond length is 2.08 Å. The Zn(1)-O(7) bond length is 2.06 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom. The Zn(2)-O(1) bond length is 2.07 Å. The Zn(2)-O(2) bond length is 2.47 Å. The Zn(2)-O(3) bond length is 2.44 Å. The Zn(2)-O(4) bond length is 2.04 Å. The Zn(2)-O(5) bond length is 1.97 Å. The Zn(2)-O(8) bond length is 2.00 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.21 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 1.41 Å. The C(2)-C(7) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(14), one C(3), and one C(5) atom. The C(4)-C(14) bond length is 1.43 Å. The C(4)-C(5) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.44 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(3) atom. The C(6)-C(7) bond length is 1.50 Å. The C(6)-N(3) bond length is 1.47 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 trigonal planar geometry to one C(13), one C(9), and one N(4) atom. The C(8)-C(13) bond length is 1.44 Å. The C(8)-C(9) bond length is 1.38 Å. The C(8)-N(4) bond length is 1.49 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(4) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(9) atom. The C(10)-C(11) bond length is 1.44 Å. The C(10)-C(16) bond length is 1.46 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(5) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(12)-C(13) bond length is 1.36 Å. The C(12)-C(15) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.29 Å. The C(14)-O(4) bond length is 1.13 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.27 Å. The C(15)-O(6) bond length is 1.23 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.23 Å. The C(16)-O(8) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(17)-N(1) bond length is 1.26 Å. The C(17)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(9) atom. The C(19)-C(20) bond length is 1.43 Å. The C(19)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(28) atom. The C(20)-C(21) bond length is 1.58 Å. The C(20)-C(28) bond length is 1.45 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the twenty-first C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(11) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(11) bond length is 0.93 Å. In the twenty-second C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-C(27) bond length is 1.46 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(26)-N(2) bond length is 1.31 Å. The C(26)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(23), one C(28), and one N(2) atom. The C(27)-C(28) bond length is 1.43 Å. The C(27)-N(2) bond length is 1.36 Å. In the twenty-sixth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(20), one C(27), and one N(1) atom. The C(28)-N(1) bond length is 1.34 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(17), and one C(28) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(26), and one C(27) atom. In the third N site, N(3) is bonded in a distorted bent 120 degrees geometry to one C(6) and one N(4) atom. The N(3)-N(4) bond length is 1.18 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(8), one N(3), and one O(9) atom. The N(4)-O(9) bond length is 1.41 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. There are nine inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Zn(2) and one C(1) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Zn(2) and one C(14) atom. In the third O site, O(4) is bonded in a water-like geometry to one Zn(2) and one C(14) atom. In the fourth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(15) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(15) atom. In the sixth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(16) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(4) atom. Linkers: 4 [O]C(=O)c1cc([N]N([O])c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1 ,2 c1cnc2c(c1)ccc1cccnc12. Metal clusters: 4 [O][C]O[Zn]1(O[C]=O)O[C]O[Zn]O[C]O1. RCSR code: pts. The MOF has largest included sphere 5.58 A, density 1.15 g/cm3, surface area 4097.73 m2/g, accessible volume 0.47 cm3/g |
LEZWUK_clean | Lu3W12C21N3H9O43 crystallizes in the trigonal R3c space group. Lu(1) is bonded in a 3-coordinate geometry to one O(2), one O(6), and one O(7) atom. The Lu(1)-O(2) bond length is 2.37 Å. The Lu(1)-O(6) bond length is 2.27 Å. The Lu(1)-O(7) bond length is 2.25 Å. There are four inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(14), one O(2), one O(3), one O(4), and one O(5) atom to form a mixture of distorted edge and corner-sharing WO6 octahedra. The W(1)-O(1) bond length is 1.80 Å. The W(1)-O(14) bond length is 1.88 Å. The W(1)-O(2) bond length is 1.75 Å. The W(1)-O(3) bond length is 2.01 Å. The W(1)-O(4) bond length is 2.17 Å. The W(1)-O(5) bond length is 2.01 Å. In the second W site, W(2) is bonded to one O(1), one O(3), one O(4), one O(8), and one O(9) atom to form WO5 square pyramids that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one W(3)O5 square pyramid, an edgeedge with one W(1)O6 octahedra, and an edgeedge with one W(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 29°. The W(2)-O(1) bond length is 1.97 Å. The W(2)-O(3) bond length is 1.91 Å. The W(2)-O(4) bond length is 2.20 Å. The W(2)-O(8) bond length is 1.94 Å. The W(2)-O(9) bond length is 1.91 Å. In the third W site, W(3) is bonded to one O(15), one O(5), one O(9), and two equivalent O(11) atoms to form distorted WO5 square pyramids that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one W(2)O5 square pyramid, and edges with two equivalent W(3)O5 square pyramids. The corner-sharing octahedral tilt angles are 33°. The W(3)-O(15) bond length is 2.24 Å. The W(3)-O(5) bond length is 1.81 Å. The W(3)-O(9) bond length is 1.91 Å. There is one shorter (1.90 Å) and one longer (2.01 Å) W(3)-O(11) bond length. In the fourth W site, W(4) is bonded to one O(14), one O(4), one O(8), and two equivalent O(10) atoms to form distorted WO5 square pyramids that share corners with two equivalent W(4)O5 square pyramids, an edgeedge with one W(1)O6 octahedra, and an edgeedge with one W(2)O5 square pyramid. The W(4)-O(14) bond length is 2.03 Å. The W(4)-O(4) bond length is 2.28 Å. The W(4)-O(8) bond length is 1.93 Å. There is one shorter (1.85 Å) and one longer (1.93 Å) W(4)-O(10) bond length. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(7) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-C(6) bond length is 1.34 Å. The C(1)-C(7) bond length is 1.37 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(7) atom. The C(2)-C(4) bond length is 1.48 Å. The C(2)-C(5) bond length is 1.41 Å. The C(2)-C(7) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(13), and one O(7) atom. The C(3)-O(13) bond length is 1.23 Å. The C(3)-O(7) bond length is 1.31 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(12), and one O(6) atom. The C(4)-O(12) bond length is 1.22 Å. The C(4)-O(6) bond length is 1.21 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(1) bond length is 0.96 Å. In the sixth C site, C(6) is bonded in a distorted water-like geometry to one C(1), one N(1), and one H(2) atom. The C(6)-N(1) bond length is 1.27 Å. The C(6)-H(2) bond length is 0.96 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. N(1) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one W(1) and one W(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Lu(1) and one W(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one W(1) and one W(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one W(1), one W(2), and one W(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one W(1) and one W(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Lu(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Lu(1) and one C(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one W(2) and one W(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one W(2) and one W(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to two equivalent W(4) atoms. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent W(3) atoms. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(4) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one W(1) and one W(4) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to three equivalent W(3) atoms. Linkers: 18 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 3 O=[C]O[Lu](O[C]=O)O[W]1234O[W]567O[W]89(O[Lu](O[C]=O)O[C]=O)(O5)O[W]5%10%11O[W]%12%13(O[Lu](O[C]=O)O[C]=O)(O5)O[W](O1)(O2)(O[W@]1(O3)O[W@@](O6)(O8)O[W@@](O%10)(O%12)O1)O[W@]1(O%13)O[W@@](O7)(O4)O[W@@](O%11)(O9)O1 ,3 O=[C]O[Lu](O[C]=O)O[W]1234O[W]56(O1)O[W]178(O[Lu](O[C]=O)O[C]=O)O[W]9%10(O1)O[W]1%11%12(O[Lu](O[C]=O)O[C]=O)O[W](O2)(O1)(O[W@]1(O3)O[W@@](O5)(O7)O[W@@](O9)(O%11)O1)O[W@]1(O%12)O[W@@](O6)(O4)O[W@@](O%10)(O8)O1. RCSR code: pcu. The MOF has largest included sphere 6.91 A, density 3.03 g/cm3, surface area 1511.01 m2/g, accessible volume 0.17 cm3/g |
YOYVOZ_clean | FeAu2H4(C4N3)2(C4NH2)2 crystallizes in the trigonal R-3m space group. The structure consists of six C4NH2 clusters inside a FeAu2H4(C4N3)2 framework. In each C4NH2 cluster, there are three inequivalent C sites. In the first 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 0.93 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(4)-C(5) bond length is 1.47 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4) and two equivalent N(3) atoms. Both C(5)-N(3) bond lengths are 1.36 Å. N(3) is bonded in a bent 120 degrees geometry to two equivalent C(5) atoms. H(2) is bonded in a single-bond geometry to one C(3) atom. In the FeAu2H4(C4N3)2 framework, Fe(1) is bonded in an octahedral geometry to two equivalent N(2) and four equivalent N(1) atoms. Both Fe(1)-N(2) bond lengths are 2.04 Å. All Fe(1)-N(1) bond lengths are 2.05 Å. Au(1) is bonded in a linear geometry to two equivalent C(1) atoms. Both Au(1)-C(1) bond lengths are 1.99 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Au(1) and one N(1) atom. The C(1)-N(1) bond length is 1.14 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(2)-N(2) bond length is 1.33 Å. The C(2)-H(1) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Fe(1) and one C(1) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent C(2) atoms. H(1) is bonded in a single-bond geometry to one C(2) atom. Linkers: 6 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 9 [Fe] ,18 [Au]. The MOF has largest included sphere 4.68 A, density 1.95 g/cm3, surface area 2512.18 m2/g, accessible volume 0.28 cm3/g |
WUNVOR_clean | CdH32(C11N3)4(CH)4 is Indium-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and four CdH32(C11N3)4 clusters. In each CdH32(C11N3)4 cluster, Cd(1) is bonded in a distorted octahedral geometry to two equivalent N(2), two equivalent N(5), and two equivalent N(6) atoms. Both Cd(1)-N(2) bond lengths are 2.33 Å. Both Cd(1)-N(5) bond lengths are 2.44 Å. Both Cd(1)-N(6) bond lengths are 2.37 Å. There are twenty-two inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2,3) bond length is 0.93 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.49 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(4)-H(2,3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(6)-C(11) bond length is 1.40 Å. The C(6)-C(7) bond length is 1.39 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the sixth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(1,4,14) atom. The C(1)-N(5) bond length is 1.33 Å. The C(1)-H(1,4,14) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(7) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(12) bond length is 1.48 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(8) atom. The C(11)-H(8) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one N(1), and one N(3) atom. The C(12)-N(1) bond length is 1.30 Å. The C(12)-N(3) bond length is 1.37 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(2), and one N(3) atom. The C(13)-C(14) bond length is 1.48 Å. The C(13)-N(2) bond length is 1.31 Å. The C(13)-N(3) bond length is 1.36 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(19) bond length is 1.38 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(20) bond length is 1.48 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(12) atom. The C(19)-H(12) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(24) bond length is 1.39 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 0.93 Å. In the nineteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(1,4,14) atom. The C(22)-N(6) bond length is 1.33 Å. The C(22)-H(1,4,14) bond length is 0.93 Å. In the twentieth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(15) atom. The C(23)-N(6) bond length is 1.34 Å. The C(23)-H(15) bond length is 0.93 Å. In the twenty-first C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. In the twenty-second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(1,4,14) atom. The C(5)-N(5) bond length is 1.33 Å. The C(5)-H(1,4,14) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one C(12) 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 Cd(1), one C(13), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(12), one C(13), and one N(4) atom. The N(3)-N(4) bond length is 1.41 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(3), one H(17), and one H(18) atom. The N(4)-H(17) bond length is 0.90 Å. The N(4)-H(18) bond length is 0.91 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(22), and one C(23) atom. There are thirteen inequivalent H sites. In the first H site, H(1,4,14) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one N(4) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one N(4) atom. Linkers: 8 Nn1c(-c2cccc(-c3ccncc3)c2)nnc1-c1cccc(-c2ccncc2)c1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.14 A, density 1.09 g/cm3, surface area 4766.47 m2/g, accessible volume 0.42 cm3/g |
MUTNAQ_clean | AgC14N4H12O is Indium-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two AgC14N4H12O clusters. Ag(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Ag(1)-N(1) bond lengths are 2.47 Å. Both Ag(1)-N(2) bond lengths are 2.29 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one N(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.41 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1,4) atom. The C(2)-H(1,4) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(7) bond length is 1.46 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(1,4) atom. The C(6)-H(1,4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one O(1) atom. The C(7)-N(2) bond length is 1.29 Å. The C(7)-O(1) bond length is 1.36 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ag(1), one C(1), one H(5), and one H(6) atom. The N(1)-H(5) bond length is 0.80 Å. The N(1)-H(6) bond length is 0.73 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ag(1), one C(7), and one N(2) atom. The N(2)-N(2) bond length is 1.41 Å. There are five inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one N(1) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one N(1) atom. O(1) is bonded in a water-like geometry to two equivalent C(7) atoms. Linkers: 4 Nc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1. Metal clusters: 4 [Ag]. The MOF has largest included sphere 4.58 A, density 1.44 g/cm3, surface area 4262.22 m2/g, accessible volume 0.30 cm3/g |
WILGII_clean | AgH6(C2N)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted T-shaped geometry to one N(1), one N(3), and one N(5) atom. The Ag(1)-N(1) bond length is 2.24 Å. The Ag(1)-N(3) bond length is 2.24 Å. The Ag(1)-N(5) bond length is 2.40 Å. In the second Ag site, Ag(2) is bonded in a distorted tetrahedral geometry to one N(2), one N(6), one N(7), and one N(9) atom. The Ag(2)-N(2) bond length is 2.29 Å. The Ag(2)-N(6) bond length is 2.36 Å. The Ag(2)-N(7) bond length is 2.37 Å. The Ag(2)-N(9) bond length is 2.29 Å. In the third Ag site, Ag(3) is bonded in a distorted trigonal planar geometry to one N(10), one N(11), and one N(8) atom. The Ag(3)-N(10) bond length is 2.26 Å. The Ag(3)-N(11) bond length is 2.27 Å. The Ag(3)-N(8) bond length is 2.37 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(2), and one H(1) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-N(2) bond length is 1.32 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 C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(6) bond length is 1.48 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.94 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(4)-N(1) bond length is 1.33 Å. The C(4)-H(3) bond length is 0.94 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(4), and one H(4) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-N(4) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.94 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 0.94 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(6) atom. The C(8)-N(3) bond length is 1.32 Å. The C(8)-H(6) bond length is 0.94 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one N(5), and one H(7) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(5) bond length is 1.32 Å. The C(9)-H(7) bond length is 0.94 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(11), one C(9), and one H(8) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(8) bond length is 0.94 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(14) bond length is 1.48 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(6), and one H(9) atom. The C(12)-N(6) bond length is 1.32 Å. The C(12)-H(9) bond length is 0.94 Å. In the thirteenth C site, C(13) is bonded in a 3-coordinate geometry to one C(14), one N(7), and one H(10) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-N(7) bond length is 1.32 Å. The C(13)-H(10) bond length is 0.94 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(14)-C(15) bond length is 1.37 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(14), one C(16), and one H(11) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(11) bond length is 0.94 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(8), and one H(12) atom. The C(16)-N(8) bond length is 1.33 Å. The C(16)-H(12) bond length is 0.94 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(9), and one H(13) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-N(9) bond length is 1.33 Å. The C(17)-H(13) bond length is 0.94 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.37 Å. The C(18)-C(23) bond length is 1.49 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(14) atom. The C(19)-H(14) bond length is 0.94 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(15) atom. The C(20)-N(10) bond length is 1.33 Å. The C(20)-H(15) bond length is 0.94 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(16) atom. The C(21)-N(11) bond length is 1.32 Å. The C(21)-H(16) bond length is 0.94 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(17) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(17) bond length is 0.94 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.40 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(12), and one H(18) atom. The C(24)-N(12) bond length is 1.32 Å. The C(24)-H(18) bond length is 0.94 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(4), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(1), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(8), and one N(4) atom. The N(3)-N(4) bond length is 1.35 Å. In the fourth N site, N(4) is bonded in a distorted bent 120 degrees geometry to one C(5) and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(1), 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 trigonal planar geometry to one Ag(2), one C(12), and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(13), and one N(8) atom. The N(7)-N(8) bond length is 1.36 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(16), and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(17), and one N(10) atom. The N(9)-N(10) bond length is 1.35 Å. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(20), and one N(9) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(21), and one N(12) atom. The N(11)-N(12) bond length is 1.35 Å. In the twelfth N site, N(12) is bonded in a distorted bent 120 degrees geometry to one C(24) and one N(11) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one 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(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(22) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. Linkers: 6 c1cc(-c2ccnnc2)cnn1. Metal clusters: 6 [Ag]. The MOF has largest included sphere 5.05 A, density 1.31 g/cm3, surface area 3651.44 m2/g, accessible volume 0.36 cm3/g |
HIDBIH_clean | Cd2C25H15(N3O)4(CH)3 crystallizes in the monoclinic C2/c space group. The structure consists of twelve 02329_fluka molecules inside a Cd2C25H15(N3O)4 framework. In the Cd2C25H15(N3O)4 framework, Cd(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one N(4), one N(6), one O(1), and one O(2) atom. The Cd(1)-N(1) bond length is 2.47 Å. The Cd(1)-N(4) bond length is 2.28 Å. The Cd(1)-N(6) bond length is 2.22 Å. The Cd(1)-O(1) bond length is 2.53 Å. The Cd(1)-O(2) bond length is 2.28 Å. There are thirteen inequivalent C sites. In the first C site, C(15) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(10) atom. Both C(15)-C(2) bond lengths are 1.39 Å. The C(15)-H(10) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(3) atom. The C(2)-C(3) bond length is 1.50 Å. In the fourth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.25 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(9) atom. The C(4)-C(10) bond length is 1.48 Å. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.39 Å. In the sixth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the seventh C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(7) atom. The C(6)-C(11) bond length is 1.46 Å. The C(6)-C(7) bond length is 1.39 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one N(4) atom. The C(10)-N(1) bond length is 1.34 Å. The C(10)-N(4) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(6), and one N(5) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-N(5) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(6), and one H(6) atom. The C(12)-N(6) bond length is 1.38 Å. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(7) atom. The C(13)-N(5) bond length is 1.34 Å. The C(13)-N(6) bond length is 1.33 Å. The C(13)-H(7) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cd(1), one C(10), and one N(2) atom. The N(1)-N(2) bond length is 1.34 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.30 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cd(1), one C(10), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(8) atom. The N(5)-H(8) bond length is 0.86 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(12), and one C(13) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) 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(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one N(5) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1) and one C(3) atom. Linkers: 1 [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].[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][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].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C][CH].[C]N([CH])[Cd].[C]N([C])[Cd].[C]N([Cd])[CH][C][NH].[C][CH].[C][CH].[C][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][NH].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][N][N].[C][N][N][N][N].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[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].[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].[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].[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][C][N].[N][Cd].[N][Cd].[N][Cd]1([N])([N])O[C]O1.[N][Cd][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][Cd].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O ,1 c1cc(C2=NN=N[N]2)cc(-c2cnc[nH]2)c1. Metal clusters: 3 [Cd]. The MOF has largest included sphere 4.86 A, density 1.56 g/cm3, surface area 3905.70 m2/g, accessible volume 0.22 cm3/g |
EKOPIE_clean | Sr2CdC14H6(NO7)2(CH)2 crystallizes in the tetragonal P4_12_12 space group. The structure consists of eight 02329_fluka molecules inside a Sr2CdC14H6(NO7)2 framework. In the Sr2CdC14H6(NO7)2 framework, Sr(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. The Sr(1)-O(2) bond length is 2.64 Å. The Sr(1)-O(3) bond length is 2.68 Å. The Sr(1)-O(4) bond length is 2.51 Å. The Sr(1)-O(5) bond length is 2.70 Å. The Sr(1)-O(7) bond length is 2.69 Å. There is one shorter (2.71 Å) and one longer (2.83 Å) Sr(1)-O(6) bond length. Cd(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Cd(1)-O(1) bond lengths are 2.36 Å. Both Cd(1)-O(2) bond lengths are 2.36 Å. Both Cd(1)-O(3) bond lengths are 2.30 Å. Both Cd(1)-O(4) bond lengths are 2.62 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(2)-C(7) bond length is 1.50 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 trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.38 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. The N(1)-O(5) bond length is 1.25 Å. The N(1)-O(6) bond length is 1.26 Å. The N(1)-O(7) bond length is 1.22 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(8) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Sr(1), one Cd(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Cd(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Sr(1), one Cd(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Sr(1) and one N(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one N(1) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Sr(1) and one N(1) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Sr] ,4 [Cd]. The MOF has largest included sphere 6.62 A, density 1.22 g/cm3, surface area 3157.85 m2/g, accessible volume 0.46 cm3/g |
XEHSAF_clean | Mg(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(11) bond length is 2.08 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 2.07 Å. The Mg(1)-O(7) bond length is 2.11 Å. The Mg(1)-O(9) bond length is 2.06 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(8) atom to form edge-sharing MgO6 octahedra. The Mg(2)-O(1) bond length is 2.06 Å. The Mg(2)-O(11) bond length is 2.11 Å. The Mg(2)-O(3) bond length is 2.08 Å. The Mg(2)-O(6) bond length is 2.03 Å. The Mg(2)-O(7) bond length is 2.08 Å. The Mg(2)-O(8) bond length is 2.03 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 64°. Both Mg(3)-O(2) bond lengths are 2.06 Å. Both Mg(3)-O(4) bond lengths are 2.05 Å. Both Mg(3)-O(9) bond lengths are 2.11 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(5) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Mg(4)-O(10) bond lengths are 2.04 Å. Both Mg(4)-O(12) bond lengths are 2.06 Å. Both Mg(4)-O(5) bond lengths are 2.11 Å. There are six 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 1.27 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 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 1.28 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 1.28 Å. The C(3)-O(6) bond length is 1.24 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 1.27 Å. The C(4)-O(8) bond length is 1.24 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 1.24 Å. The C(5)-O(9) bond length is 1.28 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 1.28 Å. The C(6)-O(12) bond length is 1.23 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one Mg(4), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(1), one Mg(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mg(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mg(4) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mg]. The MOF has largest included sphere 4.88 A, density 1.39 g/cm3, surface area 3552.37 m2/g, accessible volume 0.35 cm3/g |
RAWZIA_clean | AlC10H2O9 crystallizes in the monoclinic C2/c space group. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Al(1)-O(1) bond lengths are 1.89 Å. Both Al(1)-O(2) bond lengths are 1.91 Å. Both Al(1)-O(5) bond lengths are 1.87 Å. There are five inequivalent C sites. In the first 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 1.38 Å. The C(1)-C(3) bond length is 1.38 Å. The C(1)-C(4) bond length is 1.54 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 1.43 Å. The C(2)-C(5) bond length is 1.51 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(1) atom. The C(3)-H(1) bond length is 0.98 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.23 Å. The C(4)-O(2) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.32 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Al(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Al(1) and one C(4) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Al(1) and one C(4) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one C(5) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to one C(5) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 4 [Al]. RCSR code: lvt. The MOF has largest included sphere 5.38 A, density 1.33 g/cm3, surface area 3498.13 m2/g, accessible volume 0.31 cm3/g |
JELPAS_clean | Fe3As4H3(CO7)3 crystallizes in the trigonal P-3c1 space group. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.93 Å. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-O(3) bond length is 1.95 Å. The Fe(1)-O(5) bond length is 1.95 Å. The Fe(1)-O(6) bond length is 2.13 Å. The Fe(1)-O(7) bond length is 2.15 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(6) atoms. Both C(1)-O(6) bond lengths are 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to two equivalent O(7) atoms. Both C(2)-O(7) bond lengths are 1.25 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. The As(1)-O(1) bond length is 1.66 Å. The As(1)-O(2) bond length is 1.67 Å. The As(1)-O(3) bond length is 1.68 Å. The As(1)-O(4) bond length is 1.72 Å. In the second As site, As(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(5) atoms. All As(2)-O(5) bond lengths are 1.67 Å. H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.82 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the fifth O site, O(4) is bonded in a water-like geometry to one As(1) and one H(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(2) atom. Linkers: 6 [O]C(=O)C([O])=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 6.61 A, density 2.21 g/cm3, surface area 2108.24 m2/g, accessible volume 0.20 cm3/g |
PASKAX_clean | CdC14H10(NO)4(CH)4(C4H3O)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules; two 2,3-bis(methoxymethyl)buta-1,3-diene molecules; and one CdC14H10(NO)4 cluster. In the CdC14H10(NO)4 cluster, Cd(1) is bonded to one N(1), one N(4), one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted edge-sharing CdN2O5 pentagonal bipyramids. The Cd(1)-N(1) bond length is 2.28 Å. The Cd(1)-N(4) bond length is 2.27 Å. The Cd(1)-O(1) bond length is 2.50 Å. The Cd(1)-O(2) bond length is 2.35 Å. The Cd(1)-O(4) bond length is 2.65 Å. There is one shorter (2.37 Å) and one longer (2.38 Å) Cd(1)-O(3) bond length. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.34 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one N(2), and one H(2) atom. The C(2)-N(2) bond length is 1.37 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(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.29 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one C(9), and one N(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(9) bond length is 1.38 Å. The C(4)-N(2) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(3) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(3) bond length is 1.43 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(8) atom. The C(10)-N(3) bond length is 1.35 Å. The C(10)-N(4) bond length is 1.31 Å. The C(10)-H(8) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(12), one N(3), and one H(9) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-N(3) bond length is 1.38 Å. The C(11)-H(9) 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(11), one N(4), and one H(10) atom. The C(12)-N(4) bond length is 1.39 Å. The C(12)-H(10) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(13)-O(1) bond length is 1.23 Å. The C(13)-O(2) bond length is 1.26 Å. In the fourteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(20)-O(3) bond length is 1.25 Å. The C(20)-O(4) bond length is 1.23 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(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(7) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(10), and one C(12) atom. There are ten 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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(13) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(13) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cd(1) and one C(20) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cd(1) and one C(20) atom. Linkers: 3 [O]C(=O)COc1cccc2c(OCC([O])=O)cccc12 ,2 c1cn(-c2ccc(-n3ccnc3)cc2)cn1. Metal clusters: 1 O=[C]O[Cd]1O[C]O1.O=[C]O[Cd]1O[C]O1. The MOF has largest included sphere 4.53 A, density 1.51 g/cm3, surface area 4398.80 m2/g, accessible volume 0.21 cm3/g |
HABQUY_clean | CuC13H5O4C7H3 is Indium-derived structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of thirty-two 1,3,5-tris(3-methylbut-3-en-1-ynyl)benzene molecules and four CuC13H5O4 clusters. In each CuC13H5O4 cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.93 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.94 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(6) 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(7), and one H(1) atom. The C(3)-C(7) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(10) and one H(2) atom. The C(4)-C(10) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(3) atoms. The C(7)-C(8) bond length is 1.43 Å. In the seventh C site, C(8) is bonded in a linear geometry to one C(7) and one C(9) atom. The C(8)-C(9) bond length is 1.15 Å. In the eighth C site, C(9) is bonded in a linear geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.42 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(9) and two equivalent C(4) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) 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(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. Linkers: 8 [O]C(=O)c1cc(C#Cc2ccc(C#Cc3cc(C#Cc4ccc(C#Cc5cc(C([O])=O)cc(C([O])=O)c5)cc4)cc(C#Cc4ccc(C#Cc5cc(C([O])=O)cc(C([O])=O)c5)cc4)c3)cc2)cc(C([O])=O)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 25.72 A, density 0.29 g/cm3, surface area 4558.87 m2/g, accessible volume 3.04 cm3/g |
USEVOF_clean | Cu3C14H6I(NO4)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent I(1) atoms. Both Cu(2)-N(1) bond lengths are 2.06 Å. Both Cu(2)-I(1) bond lengths are 2.64 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 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 1.50 Å. The C(2)-C(4) bond length is 1.37 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 1.27 Å. The C(3)-O(2) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent C(1) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(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 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. I(1) is bonded in a 2-coordinate geometry to two equivalent Cu(2) atoms. Linkers: 16 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4 ,4 [Cu][Cu](I)I. RCSR code: sql. The MOF has largest included sphere 9.77 A, density 1.20 g/cm3, surface area 2842.27 m2/g, accessible volume 0.60 cm3/g |
WOLREV_clean | Mn2C29N16H16 crystallizes in the cubic Ia-3d space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to six equivalent N(2) atoms. All Mn(1)-N(2) bond lengths are 2.33 Å. In the second Mn site, Mn(2) is bonded in a distorted T-shaped geometry to three equivalent N(3) atoms. All Mn(2)-N(3) bond lengths are 2.24 Å. There are eight inequivalent C sites. In the first C site, C(8) is bonded in a tetrahedral geometry to four equivalent C(4) atoms. All C(8)-C(4) bond lengths are 1.55 Å. In the second C site, C(1) is bonded in a distorted water-like geometry to one C(2), one N(1), and one N(4) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.40 Å. The C(1)-N(4) bond length is 1.34 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(2)-C(5) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.38 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(1) atom. The C(3)-C(4) bond length is 1.32 Å. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(8) atom. The C(4)-C(6) bond length is 1.39 Å. In the sixth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the seventh C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-H(3) bond length is 0.93 Å. In the eighth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(1) and one N(2) atom. The N(1)-N(2) bond length is 1.31 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one N(1), and one N(3) atom. The N(2)-N(3) bond length is 1.28 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one N(2), and one N(4) atom. The N(3)-N(4) bond length is 1.28 Å. In the fourth N site, N(4) is bonded in a distorted water-like geometry to one C(1) and one N(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. Linkers: 4 c1cc(C(c2ccc(C3=NN=N[N]3)cc2)(c2ccc(C3=NN=N[N]3)cc2)c2ccc(C3=NN=N[N]3)cc2)ccc1C1=NN=N[N]1 ,7 c1cc(C(c2ccc(C3=NN=N[N]3)cc2)(c2ccc(C3=NN=N[N]3)cc2)c2ccc(C3=N[N]N=N3)cc2)ccc1C1=NN=N[N]1 ,1 c1cc(C(c2ccc(C3=NN=N[N]3)cc2)(c2ccc(C3=N[N]N=N3)cc2)c2ccc(C3=N[N]N=N3)cc2)ccc1C1=NN=N[N]1. Metal clusters: 8 N1=N[Mn]234(N=N[Mn]1N=N2)N=N[Mn](N=N3)N=N4. The MOF has largest included sphere 9.92 A, density 0.62 g/cm3, surface area 4265.19 m2/g, accessible volume 1.22 cm3/g |
WUZQOZ_clean | CuH8(CN2)8 crystallizes in the triclinic P-1 space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), one N(6), and one N(7) atom. The Cu(1)-N(3) bond length is 2.01 Å. The Cu(1)-N(4) bond length is 2.02 Å. The Cu(1)-N(6) bond length is 2.05 Å. The Cu(1)-N(7) bond length is 2.01 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(1) atom. The C(1)-N(7) bond length is 1.31 Å. The C(1)-N(8) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(11), one N(6), and one H(2) atom. The C(2)-N(11) bond length is 1.36 Å. The C(2)-N(6) bond length is 1.29 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(10), one N(11), and one H(3) atom. The C(3)-N(10) bond length is 1.30 Å. The C(3)-N(11) bond length is 1.35 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(12), one N(3), and one H(4) atom. The C(4)-N(12) bond length is 1.35 Å. The C(4)-N(3) bond length is 1.29 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(14), one N(8), and one H(5) atom. The C(5)-N(14) bond length is 1.31 Å. The C(5)-N(8) bond length is 1.37 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(2), one N(4), and one H(6) atom. The C(6)-N(2) bond length is 1.36 Å. The C(6)-N(4) bond length is 1.30 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(12), one N(13), and one H(7) atom. The C(7)-N(12) bond length is 1.37 Å. The C(7)-N(13) bond length is 1.31 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(16), one N(2), and one H(8) atom. The C(8)-N(16) bond length is 1.30 Å. The C(8)-N(2) bond length is 1.36 Å. The C(8)-H(8) bond length is 0.93 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one N(1) and one N(11) atom. The N(1)-N(1) bond length is 1.23 Å. The N(1)-N(11) bond length is 1.39 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(6), one C(8), and one N(5) atom. The N(2)-N(5) bond length is 1.38 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(4), and one N(13) atom. The N(3)-N(13) bond length is 1.40 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(6), and one N(16) atom. The N(4)-N(16) bond length is 1.39 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(2) and one N(5) atom. The N(5)-N(5) bond length is 1.22 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(2), and one N(10) atom. The N(6)-N(10) bond length is 1.39 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(14) atom. The N(7)-N(14) bond length is 1.40 Å. In the eighth N site, N(8) is bonded in a distorted water-like geometry to one C(1), one C(5), and one N(15) atom. The N(8)-N(15) bond length is 1.39 Å. In the ninth N site, N(9) is bonded in a water-like geometry to one N(12) and one N(9) atom. The N(9)-N(12) bond length is 1.39 Å. The N(9)-N(9) bond length is 1.23 Å. In the tenth N site, N(10) is bonded in a distorted water-like geometry to one C(3) and one N(6) atom. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one C(2), one C(3), and one N(1) atom. In the twelfth N site, N(12) is bonded in a distorted water-like geometry to one C(4), one C(7), and one N(9) atom. In the thirteenth N site, N(13) is bonded in a distorted water-like geometry to one C(7) and one N(3) atom. In the fourteenth N site, N(14) is bonded in a distorted water-like geometry to one C(5) and one N(7) atom. In the fifteenth N site, N(15) is bonded in a water-like geometry to one N(15) and one N(8) atom. The N(15)-N(15) bond length is 1.23 Å. In the sixteenth N site, N(16) is bonded in a water-like geometry to one C(8) and one N(4) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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. Linkers: 4 c1nncn1[N][N]n1cnnc1. Metal clusters: 2 [Cu]. The MOF has largest included sphere 6.97 A, density 0.93 g/cm3, surface area 4444.87 m2/g, accessible volume 0.59 cm3/g |