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TAKYOV_clean

Dy2Co3C24(NO4)6(CH)18 crystallizes in the hexagonal P6/mcc space group. The structure consists of thirty-six 02329_fluka molecules inside a Dy2Co3C24(NO4)6 framework. In the Dy2Co3C24(NO4)6 framework, Dy(1) is bonded in a 9-coordinate geometry to three equivalent N(1) and six equivalent O(1) atoms. All Dy(1)-N(1) bond lengths are 2.47 Å. All Dy(1)-O(1) bond lengths are 2.42 Å. Co(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Co(1)-O(2) bond lengths are 2.06 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(1) atom. The C(2)-N(1) bond length is 1.33 Å. N(1) is bonded in a trigonal planar geometry to one Dy(1) and two equivalent C(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 4 [Dy] ,6 [Co]. The MOF has largest included sphere 7.07 A, density 1.61 g/cm3, surface area 3065.04 m2/g, accessible volume 0.25 cm3/g

EPUSUE_clean

Ag8H10(C2N3)5 crystallizes in the triclinic P-1 space group. There are sixteen inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to one N(17) and one N(29) atom. The Ag(1)-N(17) bond length is 2.09 Å. The Ag(1)-N(29) bond length is 2.05 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to one N(14) and one N(16) atom. The Ag(2)-N(14) bond length is 2.11 Å. The Ag(2)-N(16) bond length is 2.16 Å. In the third Ag site, Ag(3) is bonded in a linear geometry to one N(2) and one N(28) atom. The Ag(3)-N(2) bond length is 2.11 Å. The Ag(3)-N(28) bond length is 2.09 Å. In the fourth Ag site, Ag(4) is bonded in a linear geometry to one N(15) and one N(19) atom. The Ag(4)-N(15) bond length is 2.12 Å. The Ag(4)-N(19) bond length is 2.10 Å. In the fifth Ag site, Ag(5) is bonded in a linear geometry to one N(3) and one N(8) atom. The Ag(5)-N(3) bond length is 2.09 Å. The Ag(5)-N(8) bond length is 2.11 Å. In the sixth Ag site, Ag(6) is bonded in a linear geometry to one N(11) and one N(27) atom. The Ag(6)-N(11) bond length is 2.08 Å. The Ag(6)-N(27) bond length is 2.12 Å. In the seventh Ag site, Ag(7) is bonded in a linear geometry to one N(1) and one N(23) atom. The Ag(7)-N(1) bond length is 2.08 Å. The Ag(7)-N(23) bond length is 2.08 Å. In the eighth Ag site, Ag(8) is bonded in a linear geometry to one N(24) and one N(25) atom. The Ag(8)-N(24) bond length is 2.16 Å. The Ag(8)-N(25) bond length is 2.13 Å. In the ninth Ag site, Ag(9) is bonded in a linear geometry to one N(21) and one N(9) atom. The Ag(9)-N(21) bond length is 2.12 Å. The Ag(9)-N(9) bond length is 2.09 Å. In the tenth Ag site, Ag(10) is bonded in a linear geometry to one N(12) and one N(18) atom. The Ag(10)-N(12) bond length is 2.06 Å. The Ag(10)-N(18) bond length is 2.08 Å. In the eleventh Ag site, Ag(11) is bonded in a 3-coordinate geometry to one N(10), one N(13), and one N(5) atom. The Ag(11)-N(10) bond length is 2.69 Å. The Ag(11)-N(13) bond length is 2.09 Å. The Ag(11)-N(5) bond length is 2.07 Å. In the twelfth Ag site, Ag(12) is bonded in a linear geometry to one N(6) and one N(7) atom. The Ag(12)-N(6) bond length is 2.07 Å. The Ag(12)-N(7) bond length is 2.06 Å. In the thirteenth Ag site, Ag(13) is bonded in a 4-coordinate geometry to one Ag(14), one N(20), one N(26), and one N(30) atom. The Ag(13)-Ag(14) bond length is 0.71 Å. The Ag(13)-N(20) bond length is 2.46 Å. The Ag(13)-N(26) bond length is 2.19 Å. The Ag(13)-N(30) bond length is 2.19 Å. In the fourteenth Ag site, Ag(14) is bonded in a distorted T-shaped geometry to one Ag(13), one N(26), and one N(30) atom. The Ag(14)-N(26) bond length is 2.02 Å. The Ag(14)-N(30) bond length is 2.17 Å. In the fifteenth Ag site, Ag(15) is bonded in a T-shaped geometry to one Ag(16), one N(22), and one N(4) atom. The Ag(15)-Ag(16) bond length is 0.96 Å. The Ag(15)-N(22) bond length is 2.04 Å. The Ag(15)-N(4) bond length is 2.10 Å. In the sixteenth Ag site, Ag(16) is bonded in a distorted rectangular see-saw-like geometry to one Ag(15), one N(10), one N(22), and one N(4) atom. The Ag(16)-N(10) bond length is 2.63 Å. The Ag(16)-N(22) bond length is 2.29 Å. The Ag(16)-N(4) bond length is 2.29 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(1) atom. The C(1)-N(2) bond length is 1.33 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.94 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.30 Å. The C(2)-N(3) bond length is 1.31 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(3) atom. The C(3)-N(5) bond length is 1.29 Å. The C(3)-N(6) bond length is 1.37 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(4) atom. The C(4)-N(4) bond length is 1.32 Å. The C(4)-N(6) bond length is 1.37 Å. The C(4)-H(4) bond length is 0.92 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(8), one N(9), and one H(5) atom. The C(5)-N(8) bond length is 1.38 Å. The C(5)-N(9) bond length is 1.41 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(6) atom. The C(6)-N(7) bond length is 1.26 Å. The C(6)-N(9) bond length is 1.32 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(7) atom. The C(7)-N(11) bond length is 1.38 Å. The C(7)-N(12) bond length is 1.37 Å. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(8) atom. The C(8)-N(10) bond length is 1.29 Å. The C(8)-N(12) bond length is 1.39 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(14), one N(15), and one H(9) atom. The C(9)-N(14) bond length is 1.28 Å. The C(9)-N(15) bond length is 1.34 Å. The C(9)-H(9) bond length is 0.92 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(10) atom. The C(10)-N(13) bond length is 1.33 Å. The C(10)-N(15) bond length is 1.30 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(17), one N(18), and one H(11) atom. The C(11)-N(17) bond length is 1.36 Å. The C(11)-N(18) bond length is 1.35 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(16), one N(18), and one H(12) atom. The C(12)-N(16) bond length is 1.21 Å. The C(12)-N(18) bond length is 1.36 Å. The C(12)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(20), one N(21), and one H(13) atom. The C(13)-N(20) bond length is 1.39 Å. The C(13)-N(21) bond length is 1.22 Å. The C(13)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(19), one N(21), and one H(14) atom. The C(14)-N(19) bond length is 1.30 Å. The C(14)-N(21) bond length is 1.38 Å. The C(14)-H(14) bond length is 0.94 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(23), one N(24), and one H(15) atom. The C(15)-N(23) bond length is 1.27 Å. The C(15)-N(24) bond length is 1.34 Å. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one N(22), one N(24), and one H(16) atom. The C(16)-N(22) bond length is 1.31 Å. The C(16)-N(24) bond length is 1.39 Å. The C(16)-H(16) bond length is 0.92 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(26), one N(27), and one H(17) atom. The C(17)-N(26) bond length is 1.31 Å. The C(17)-N(27) bond length is 1.33 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one N(25), one N(27), and one H(18) atom. The C(18)-N(25) bond length is 1.31 Å. The C(18)-N(27) bond length is 1.33 Å. The C(18)-H(18) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one N(29), one N(30), and one H(19) atom. The C(19)-N(29) bond length is 1.35 Å. The C(19)-N(30) bond length is 1.38 Å. The C(19)-H(19) bond length is 0.94 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one N(28), one N(30), and one H(20) atom. The C(20)-N(28) bond length is 1.26 Å. The C(20)-N(30) bond length is 1.34 Å. The C(20)-H(20) bond length is 0.92 Å. There are thirty inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ag(7), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ag(3), one C(1), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(5), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ag(15), one Ag(16), one C(4), and one N(5) atom. The N(4)-N(5) bond length is 1.40 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Ag(11), one C(3), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(12), one C(3), and one C(4) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Ag(12), one C(6), and one N(8) atom. The N(7)-N(8) bond length is 1.34 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Ag(5), one C(5), and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(9), one C(5), and one C(6) atom. In the tenth N site, N(10) is bonded in a distorted single-bond geometry to one Ag(11), one Ag(16), one C(8), and one N(11) atom. The N(10)-N(11) bond length is 1.41 Å. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Ag(6), one C(7), and one N(10) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Ag(10), one C(7), and one C(8) atom. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one Ag(11), one C(10), and one N(14) atom. The N(13)-N(14) bond length is 1.40 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Ag(2), one C(9), and one N(13) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(10), and one C(9) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Ag(2), one C(12), and one N(17) atom. The N(16)-N(17) bond length is 1.38 Å. In the seventeenth N site, N(17) is bonded in a 3-coordinate geometry to one Ag(1), one C(11), and one N(16) atom. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one Ag(10), one C(11), and one C(12) atom. In the nineteenth N site, N(19) is bonded in a 3-coordinate geometry to one Ag(4), one C(14), and one N(20) atom. The N(19)-N(20) bond length is 1.36 Å. In the twentieth N site, N(20) is bonded in a 3-coordinate geometry to one Ag(13), one C(13), and one N(19) atom. In the twenty-first N site, N(21) is bonded in a distorted trigonal planar geometry to one Ag(9), one C(13), and one C(14) atom. In the twenty-second N site, N(22) is bonded in a 1-coordinate geometry to one Ag(15), one Ag(16), one C(16), and one N(23) atom. The N(22)-N(23) bond length is 1.38 Å. In the twenty-third N site, N(23) is bonded in a 3-coordinate geometry to one Ag(7), one C(15), and one N(22) atom. In the twenty-fourth N site, N(24) is bonded in a distorted trigonal planar geometry to one Ag(8), one C(15), and one C(16) atom. In the twenty-fifth N site, N(25) is bonded in a 3-coordinate geometry to one Ag(8), one C(18), and one N(26) atom. The N(25)-N(26) bond length is 1.38 Å. In the twenty-sixth N site, N(26) is bonded in a distorted single-bond geometry to one Ag(13), one Ag(14), one C(17), and one N(25) atom. In the twenty-seventh N site, N(27) is bonded in a distorted trigonal planar geometry to one Ag(6), one C(17), and one C(18) atom. In the twenty-eighth N site, N(28) is bonded in a 3-coordinate geometry to one Ag(3), one C(20), and one N(29) atom. The N(28)-N(29) bond length is 1.37 Å. In the twenty-ninth N site, N(29) is bonded in a 3-coordinate geometry to one Ag(1), one C(19), and one N(28) atom. In the thirtieth N site, N(30) is bonded in a 4-coordinate geometry to one Ag(13), one Ag(14), one C(19), and one C(20) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. Linkers: 18 C1=NN=C[N]1 ,1 C1=NC=N[N]1 ,1 [N]1=CN=NC=1. Metal clusters: 1 [N][N][Ag@]12[Ag]3[N][N][Ag]4N=N[Ag]5N=N[Ag](/N=N\[Ag]1N=N[Ag]2N=N3)[Ag]45 ,1 [N][N][Ag@@]12[Ag]3[N][N][Ag]4N=N[Ag]5N=N[Ag](/N=N\[Ag]1N=N[Ag]2N=N3)[Ag]45 ,2 [N][Ag]1N=N[Ag][Ag]1[N][N][Ag] ,2 [Ag]/N=N\[Ag] ,4 [Ag]. The MOF has largest included sphere 8.47 A, density 2.10 g/cm3, surface area 2168.41 m2/g, accessible volume 0.26 cm3/g

SAPJEZ_clean

AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal R-3 space group. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.72 Å. The Al(1)-O(2) bond length is 1.72 Å. The Al(1)-O(3) bond length is 1.74 Å. The Al(1)-O(4) bond length is 1.72 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.54 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. Linkers: 18 [O]P([O])([O])=O. Metal clusters: 18 [Al]. The MOF has largest included sphere 6.92 A, density 1.49 g/cm3, surface area 2727.51 m2/g, accessible volume 0.36 cm3/g

BEFNIL_clean

AlPO4 crystallizes in the tetragonal I-42m space group. Al(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AlO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra. The Al(1)-O(2) bond length is 1.96 Å. The Al(1)-O(3) bond length is 1.95 Å. Both Al(1)-O(1) bond lengths are 1.88 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Al(1)O4 trigonal pyramids. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.50 Å. Both P(1)-O(1) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Al]. The MOF has largest included sphere 4.39 A, density 1.60 g/cm3, surface area 2754.16 m2/g, accessible volume 0.28 cm3/g

LAWGIA_clean

Zn4C24H12O13 is alpha Po structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight Zn4C24H12O13 clusters. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. All Zn(1)-O(2) bond lengths are 1.94 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(3) and one H(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(2) atoms. The C(2)-C(3) bond length is 1.49 Å. Both C(2)-O(2) bond lengths are 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to four equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 2 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 15.07 A, density 0.59 g/cm3, surface area 3604.93 m2/g, accessible volume 1.30 cm3/g

AZILEC_clean

CoC12H8(NO)4(CH)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules and four CoC12H8(NO)4 clusters. In each CoC12H8(NO)4 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted octahedral geometry to one N(1), one N(3), one O(1), one O(3), one O(5), and one O(7) atom. The Co(1)-N(1) bond length is 2.12 Å. The Co(1)-N(3) bond length is 2.21 Å. The Co(1)-O(1) bond length is 2.00 Å. The Co(1)-O(3) bond length is 2.17 Å. The Co(1)-O(5) bond length is 2.20 Å. The Co(1)-O(7) bond length is 2.02 Å. In the second Co site, Co(2) is bonded in a distorted octahedral geometry to one N(2), one N(4), one O(2), one O(4), one O(6), and one O(8) atom. The Co(2)-N(2) bond length is 2.17 Å. The Co(2)-N(4) bond length is 2.20 Å. The Co(2)-O(2) bond length is 2.25 Å. The Co(2)-O(4) bond length is 1.99 Å. The Co(2)-O(6) bond length is 2.00 Å. The Co(2)-O(8) bond length is 2.13 Å. There are twenty-four inequivalent C sites. In the first C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(20) atom. The C(26)-N(3) bond length is 1.30 Å. The C(26)-H(20) bond length is 0.93 Å. In the second C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(21) atom. The C(27)-N(3) bond length is 1.35 Å. The C(27)-H(21) bond length is 0.93 Å. In the third C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(19) atom. The C(25)-N(4) bond length is 1.28 Å. The C(25)-H(19) bond length is 0.93 Å. In the fourth C site, C(29) is bonded in a 4-coordinate geometry to one C(24), one C(28), one N(7), and one N(8) atom. The C(29)-C(24) bond length is 1.25 Å. The C(29)-C(28) bond length is 1.42 Å. The C(29)-N(7) bond length is 1.88 Å. The C(29)-N(8) bond length is 1.63 Å. In the fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(22) atom. The C(28)-H(22) bond length is 0.93 Å. In the sixth C site, C(32) is bonded in a 4-coordinate geometry to one C(30), one C(31), one N(5), and one N(6) atom. The C(32)-C(30) bond length is 1.34 Å. The C(32)-C(31) bond length is 1.26 Å. The C(32)-N(5) bond length is 1.92 Å. The C(32)-N(6) bond length is 1.59 Å. In the seventh C site, C(30) is bonded in a distorted single-bond geometry to one C(32) and one H(23) atom. The C(30)-H(23) bond length is 0.93 Å. In the eighth C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(31)-H(24) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a distorted single-bond geometry to one C(18), one C(3), and one H(11) atom. The C(17)-C(18) bond length is 1.35 Å. The C(17)-C(3) bond length is 1.41 Å. The C(17)-H(11) bond length is 0.93 Å. In the tenth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(22), one C(8), and one N(7) atom. The C(2)-C(22) bond length is 1.43 Å. The C(2)-C(8) bond length is 1.31 Å. The C(2)-N(7) bond length is 1.65 Å. In the eleventh C site, C(6) is bonded in a bent 120 degrees geometry to one O(2) and one O(8) atom. The C(6)-O(2) bond length is 1.30 Å. The C(6)-O(8) bond length is 1.25 Å. In the twelfth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(2), and one H(5) atom. The C(8)-C(10) bond length is 1.36 Å. The C(8)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(9)-O(1) bond length is 1.25 Å. The C(9)-O(4) bond length is 1.25 Å. In the fourteenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one H(6) atom. The C(10)-N(1) bond length is 1.38 Å. The C(10)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(3) is bonded in a 4-coordinate geometry to one C(12), one C(17), one N(5), and one N(6) atom. The C(3)-C(12) bond length is 1.34 Å. The C(3)-N(5) bond length is 1.69 Å. The C(3)-N(6) bond length is 2.02 Å. In the sixteenth C site, C(15) is bonded in a bent 120 degrees geometry to one O(3) and one O(5) atom. The C(15)-O(3) bond length is 1.23 Å. The C(15)-O(5) bond length is 1.23 Å. In the seventeenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(16)-O(6) bond length is 1.26 Å. The C(16)-O(7) bond length is 1.23 Å. In the eighteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(3) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the nineteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(2), and one H(12) atom. The C(18)-N(2) bond length is 1.36 Å. The C(18)-H(12) bond length is 0.93 Å. In the twentieth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(13) atom. The C(19)-N(1) bond length is 1.34 Å. The C(19)-H(13) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(15) atom. The C(21)-N(2) bond length is 1.33 Å. The C(21)-H(15) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(2) and one H(16) atom. The C(22)-H(16) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(17) atom. The C(23)-N(4) bond length is 1.24 Å. The C(23)-H(17) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(24)-H(18) bond length is 0.93 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(10), and one C(19) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(26), and one C(27) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(18), and one C(21) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(23), and one C(25) atom. In the fifth N site, N(7) is bonded in a 3-coordinate geometry to one C(2), one C(29), and one N(8) atom. The N(7)-N(8) bond length is 1.09 Å. In the sixth N site, N(8) is bonded in a distorted L-shaped geometry to one C(29) and one N(7) atom. In the seventh N site, N(5) is bonded in a distorted L-shaped geometry to one C(3), one C(32), and one N(6) atom. The N(5)-N(6) bond length is 1.11 Å. In the eighth N site, N(6) is bonded in a 3-coordinate geometry to one C(3), one C(32), and one N(5) atom. There are sixteen inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(22) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(30) atom. In the sixteenth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one C(9) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Co(2) and one C(6) atom. In the third O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(9) atom. In the fourth O site, O(8) is bonded in an L-shaped geometry to one Co(2) and one C(6) atom. In the fifth O site, O(3) is bonded in an L-shaped geometry to one Co(1) and one C(15) atom. In the sixth O site, O(5) is bonded in an L-shaped geometry to one Co(1) and one C(15) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Co(2) and one C(16) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(16) atom. Linkers: 8 [O]C(=O)/C=C/C=C/C([O])=O. Metal clusters: 4 [C]1O[Co]2(O1)O[C]O[Co]1(O[C]O1)O[C]O2. RCSR code: sql. The MOF has largest included sphere 6.01 A, density 1.23 g/cm3, surface area 4524.44 m2/g, accessible volume 0.40 cm3/g

ICAQOU_clean

CuC10NH6O4(C5H3)2C3H2 is Indium-derived structured and crystallizes in the cubic Pm-3n space group. The structure is zero-dimensional and consists of eight 1,3,5-triisopropenyl benzene molecules; six 2,3-dimethyl-2-butene molecules; and six CuC10NH6O4 clusters. In each CuC10NH6O4 cluster, Cu(1) is bonded in a square pyramidal geometry to one N(1) and four equivalent O(1) atoms. The Cu(1)-N(1) bond length is 2.13 Å. All Cu(1)-O(1) bond lengths are 1.97 Å. There are four inequivalent C sites. In the first C site, C(4) is bonded in a bent 120 degrees geometry to one C(5) and two equivalent O(1) atoms. The C(4)-C(5) bond length is 1.50 Å. Both C(4)-O(1) bond lengths are 1.26 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(1) atoms. Both C(5)-C(1) bond lengths are 1.40 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(9)-N(1) bond length is 1.33 Å. The C(9)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(9) atoms. There are two inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. Linkers: 6 c1cc(-c2ccncc2)ccn1 ,8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 20.30 A, density 0.41 g/cm3, surface area 4568.09 m2/g, accessible volume 1.96 cm3/g

BURHUS_clean

Co3P4(HO3)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Co(1)-O(2) bond length is 1.96 Å. The Co(1)-O(3) bond length is 1.94 Å. The Co(1)-O(4) bond length is 1.97 Å. The Co(1)-O(6) bond length is 1.95 Å. In the second Co site, Co(2) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form distorted CoO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. Both Co(2)-O(1) bond lengths are 1.95 Å. Both Co(2)-O(5) bond lengths are 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form PHO3 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra and corners with two equivalent Co(1)O4 tetrahedra. The P(1)-H(1) bond length is 1.27 Å. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.50 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form PHO3 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra and corners with two equivalent Co(1)O4 tetrahedra. The P(2)-H(2) bond length is 1.32 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.51 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Co]. The MOF has largest included sphere 4.44 A, density 1.65 g/cm3, surface area 2856.60 m2/g, accessible volume 0.33 cm3/g

ISIYUF01_clean

ErH4(CO2)4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), one O(21), one O(23), and one O(9) atom. The Er(1)-O(1) bond length is 2.38 Å. The Er(1)-O(15) bond length is 2.33 Å. The Er(1)-O(17) bond length is 2.36 Å. The Er(1)-O(19) bond length is 2.37 Å. The Er(1)-O(2) bond length is 2.41 Å. The Er(1)-O(21) bond length is 2.30 Å. The Er(1)-O(23) bond length is 2.33 Å. The Er(1)-O(9) bond length is 2.32 Å. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(24), one O(25), one O(26), one O(27), one O(3), and one O(4) atom. The Er(2)-O(10) bond length is 2.30 Å. The Er(2)-O(11) bond length is 2.24 Å. The Er(2)-O(24) bond length is 2.31 Å. The Er(2)-O(25) bond length is 2.39 Å. The Er(2)-O(26) bond length is 2.37 Å. The Er(2)-O(27) bond length is 2.32 Å. The Er(2)-O(3) bond length is 2.45 Å. The Er(2)-O(4) bond length is 2.38 Å. In the third Er site, Er(3) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(16), one O(29), one O(31), one O(32), one O(5), and one O(6) atom. The Er(3)-O(12) bond length is 2.33 Å. The Er(3)-O(13) bond length is 2.33 Å. The Er(3)-O(16) bond length is 2.32 Å. The Er(3)-O(29) bond length is 2.32 Å. The Er(3)-O(31) bond length is 2.35 Å. The Er(3)-O(32) bond length is 2.35 Å. The Er(3)-O(5) bond length is 2.36 Å. The Er(3)-O(6) bond length is 2.42 Å. In the fourth Er site, Er(4) is bonded in a 8-coordinate geometry to one O(14), one O(18), one O(20), one O(22), one O(28), one O(30), one O(7), and one O(8) atom. The Er(4)-O(14) bond length is 2.33 Å. The Er(4)-O(18) bond length is 2.38 Å. The Er(4)-O(20) bond length is 2.37 Å. The Er(4)-O(22) bond length is 2.27 Å. The Er(4)-O(28) bond length is 2.29 Å. The Er(4)-O(30) bond length is 2.29 Å. The Er(4)-O(7) bond length is 2.42 Å. The Er(4)-O(8) bond length is 2.40 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.95 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.95 Å. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.95 Å. The C(3)-O(5) bond length is 1.24 Å. The C(3)-O(6) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.95 Å. The C(4)-O(7) bond length is 1.23 Å. The C(4)-O(8) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.95 Å. The C(5)-O(10) bond length is 1.23 Å. The C(5)-O(9) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.95 Å. The C(6)-O(11) bond length is 1.25 Å. The C(6)-O(12) bond length is 1.21 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one H(7), one O(13), and one O(14) atom. The C(7)-H(7) bond length is 0.95 Å. The C(7)-O(13) bond length is 1.25 Å. The C(7)-O(14) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one H(8), one O(15), and one O(16) atom. The C(8)-H(8) bond length is 0.95 Å. The C(8)-O(15) bond length is 1.24 Å. The C(8)-O(16) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one H(9), one O(17), and one O(18) atom. The C(9)-H(9) bond length is 0.95 Å. The C(9)-O(17) bond length is 1.24 Å. The C(9)-O(18) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one H(10), one O(19), and one O(20) atom. The C(10)-H(10) bond length is 0.95 Å. The C(10)-O(19) bond length is 1.26 Å. The C(10)-O(20) bond length is 1.23 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one H(11), one O(21), and one O(22) atom. The C(11)-H(11) bond length is 0.95 Å. The C(11)-O(21) bond length is 1.21 Å. The C(11)-O(22) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one H(12), one O(23), and one O(24) atom. The C(12)-H(12) bond length is 0.95 Å. The C(12)-O(23) bond length is 1.23 Å. The C(12)-O(24) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one H(13), one O(25), and one O(26) atom. The C(13)-H(13) bond length is 0.95 Å. The C(13)-O(25) bond length is 1.24 Å. The C(13)-O(26) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one H(14), one O(27), and one O(28) atom. The C(14)-H(14) bond length is 0.95 Å. The C(14)-O(27) bond length is 1.22 Å. The C(14)-O(28) bond length is 1.23 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one H(15), one O(29), and one O(30) atom. The C(15)-H(15) bond length is 0.95 Å. The C(15)-O(29) bond length is 1.24 Å. The C(15)-O(30) bond length is 1.22 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one H(16), one O(31), and one O(32) atom. The C(16)-H(16) bond length is 0.95 Å. The C(16)-O(31) bond length is 1.24 Å. The C(16)-O(32) bond length is 1.24 Å. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. There are thirty-two inequivalent O sites. In the first O site, O(8) is bonded in an L-shaped geometry to one Er(4) and one C(4) atom. In the second O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(5) atom. In the third O site, O(10) is bonded in a bent 150 degrees geometry to one Er(2) and one C(5) atom. In the fourth O site, O(11) is bonded in a linear geometry to one Er(2) and one C(6) atom. In the fifth O site, O(12) is bonded in a bent 150 degrees geometry to one Er(3) and one C(6) atom. In the sixth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Er(3) and one C(7) atom. In the seventh O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Er(4) and one C(7) atom. In the eighth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(8) atom. In the ninth O site, O(16) is bonded in a bent 150 degrees geometry to one Er(3) and one C(8) atom. In the tenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(9) atom. In the eleventh O site, O(1) is bonded in an L-shaped geometry to one Er(1) and one C(1) atom. In the twelfth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Er(4) and one C(9) atom. In the thirteenth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Er(4) and one C(10) atom. In the fourteenth O site, O(21) is bonded in a bent 150 degrees geometry to one Er(1) and one C(11) atom. In the fifteenth O site, O(22) is bonded in a linear geometry to one Er(4) and one C(11) atom. In the sixteenth O site, O(23) is bonded in a distorted single-bond geometry to one Er(1) and one C(12) atom. In the seventeenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(10) atom. In the eighteenth O site, O(25) is bonded in a bent 120 degrees geometry to one Er(2) and one C(13) atom. In the nineteenth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(13) atom. In the twentieth O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one C(14) atom. In the twenty-first O site, O(28) is bonded in a bent 150 degrees geometry to one Er(4) and one C(14) atom. In the twenty-second O site, O(29) is bonded in a distorted bent 150 degrees geometry to one Er(3) and one C(15) atom. In the twenty-third O site, O(30) is bonded in a distorted bent 150 degrees geometry to one Er(4) and one C(15) atom. In the twenty-fourth O site, O(31) is bonded in a distorted bent 120 degrees geometry to one Er(3) and one C(16) atom. In the twenty-fifth O site, O(32) is bonded in a distorted bent 120 degrees geometry to one Er(3) and one C(16) atom. In the twenty-sixth O site, O(24) is bonded in a 2-coordinate geometry to one Er(2) and one C(12) atom. In the twenty-seventh O site, O(2) is bonded in a distorted L-shaped geometry to one Er(1) and one C(1) atom. In the twenty-eighth O site, O(3) is bonded in a distorted single-bond geometry to one Er(2) and one C(2) atom. In the twenty-ninth O site, O(4) is bonded in an L-shaped geometry to one Er(2) and one C(2) atom. In the thirtieth O site, O(5) is bonded in an L-shaped geometry to one Er(3) and one C(3) atom. In the thirty-first O site, O(6) is bonded in a distorted L-shaped geometry to one Er(3) and one C(3) atom. In the thirty-second O site, O(7) is bonded in a distorted L-shaped geometry to one Er(4) and one C(4) atom. Linkers: 50 [O]C=O. Metal clusters: 16 [Er]. The MOF has largest included sphere 4.38 A, density 1.98 g/cm3, surface area 2672.82 m2/g, accessible volume 0.24 cm3/g

DOPJAV_clean

CuC2O4CH2C4NH3O is Indium-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules; eight n,n',n''-trimethylbenzene-1,3,5-tricarboxamide molecules; and twelve CuC2O4 clusters. In each CuC2O4 cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(4), one O(7), and one O(9) atom. The Cu(1)-O(10) bond length is 1.92 Å. The Cu(1)-O(2) bond length is 2.60 Å. The Cu(1)-O(4) bond length is 1.97 Å. The Cu(1)-O(7) bond length is 2.00 Å. The Cu(1)-O(9) bond length is 2.45 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one O(5), one O(7), and one O(9) atom. The Cu(2)-O(5) bond length is 1.94 Å. The Cu(2)-O(7) bond length is 2.26 Å. The Cu(2)-O(9) bond length is 1.97 Å. There are four inequivalent C sites. In the first C site, C(19) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(19)-O(4) bond length is 1.26 Å. The C(19)-O(5) bond length is 1.26 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(7) atom. The C(5)-O(2) bond length is 1.23 Å. The C(5)-O(7) bond length is 1.29 Å. In the third C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(15) atom. The C(8)-O(10) bond length is 1.27 Å. The C(8)-O(15) bond length is 1.23 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(9) atom. The C(9)-O(1) bond length is 1.23 Å. The C(9)-O(9) bond length is 1.29 Å. There are eight inequivalent O sites. In the first O site, O(9) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(2), and one C(9) atom. In the second O site, O(1) is bonded in a single-bond geometry to one C(9) atom. In the third O site, O(2) is bonded in a single-bond geometry to one Cu(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(19) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(19) atom. In the sixth O site, O(7) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), and one C(5) atom. In the seventh O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the eighth O site, O(15) is bonded in a single-bond geometry to one C(8) atom. Linkers: 4 [O]C(=O)C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC([O])=O)C([O])=O)cc(C(=O)N[C@H](CC([O])=O)C([O])=O)c1)C([O])=O ,4 [O]C(=O)C[C@H](NC(=O)c1cc(C(=O)N[C@@H](CC([O])=O)C([O])=O)cc(C(=O)N[C@@H](CC([O])=O)C([O])=O)c1)C([O])=O. Metal clusters: 8 O=[C]O[Cu]O[C]O[Cu](O[C]=O)O[C]=O ,4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 7.56 A, density 1.33 g/cm3, surface area 3557.60 m2/g, accessible volume 0.37 cm3/g

FIMNIA_clean

Ag8H20(C6N5)5 crystallizes in the triclinic P-1 space group. There are eight inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a single-bond geometry to one N(20) atom. The Ag(1)-N(20) bond length is 2.22 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to one N(11) and one N(24) atom. The Ag(2)-N(11) bond length is 2.20 Å. The Ag(2)-N(24) bond length is 2.14 Å. In the third Ag site, Ag(3) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(9) atom. The Ag(3)-N(3) bond length is 2.31 Å. The Ag(3)-N(7) bond length is 2.26 Å. The Ag(3)-N(9) bond length is 2.24 Å. In the fourth Ag site, Ag(4) is bonded in a distorted trigonal planar geometry to one N(13), one N(15), and one N(6) atom. The Ag(4)-N(13) bond length is 2.20 Å. The Ag(4)-N(15) bond length is 2.34 Å. The Ag(4)-N(6) bond length is 2.22 Å. In the fifth Ag site, Ag(5) is bonded in a trigonal non-coplanar geometry to one N(10), one N(5), and one N(8) atom. The Ag(5)-N(10) bond length is 2.28 Å. The Ag(5)-N(5) bond length is 2.23 Å. The Ag(5)-N(8) bond length is 2.34 Å. In the sixth Ag site, Ag(6) is bonded in a linear geometry to one N(25) and one N(4) atom. The Ag(6)-N(25) bond length is 2.14 Å. The Ag(6)-N(4) bond length is 2.13 Å. In the seventh Ag site, Ag(7) is bonded in a distorted trigonal non-coplanar geometry to one N(12), one N(14), and one N(2) atom. The Ag(7)-N(12) bond length is 2.54 Å. The Ag(7)-N(14) bond length is 2.21 Å. The Ag(7)-N(2) bond length is 2.18 Å. In the eighth Ag site, Ag(8) is bonded in a bent 120 degrees geometry to one N(17) and one N(19) atom. The Ag(8)-N(17) bond length is 2.22 Å. The Ag(8)-N(19) bond length is 2.21 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one C(14), one N(20), and one N(22) atom. The C(1)-C(14) bond length is 1.46 Å. The C(1)-N(20) bond length is 1.35 Å. The C(1)-N(22) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(14) and one H(1) atom. The C(2)-C(14) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(14), one C(24), and one H(2) atom. The C(3)-C(14) bond length is 1.37 Å. The C(3)-C(24) bond length is 1.34 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(16), one C(21), and one C(23) atom. The C(4)-C(16) bond length is 1.35 Å. The C(4)-C(21) bond length is 1.41 Å. The C(4)-C(23) bond length is 1.46 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(10), one N(10), and one N(12) atom. The C(5)-C(10) bond length is 1.44 Å. The C(5)-N(10) bond length is 1.34 Å. The C(5)-N(12) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(10), one C(30), and one H(3) atom. The C(6)-C(10) bond length is 1.39 Å. The C(6)-C(30) bond length is 1.35 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(13), one N(11), and one H(4) atom. The C(7)-C(13) bond length is 1.38 Å. The C(7)-N(11) bond length is 1.35 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(20), and one H(5) atom. The C(8)-C(10) bond length is 1.40 Å. The C(8)-C(20) bond length is 1.37 Å. The C(8)-H(5) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(27), and one H(6) atom. The C(9)-C(11) bond length is 1.40 Å. The C(9)-C(27) bond length is 1.41 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(8) atom. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(9) atom. The C(11)-C(12) bond length is 1.48 Å. The C(11)-C(13) bond length is 1.34 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(14), and one N(3) atom. The C(12)-N(14) bond length is 1.31 Å. The C(12)-N(3) bond length is 1.36 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(11), one C(7), and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(21), one N(16), and one H(8) atom. The C(15)-C(21) bond length is 1.34 Å. The C(15)-N(16) bond length is 1.35 Å. The C(15)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(4) and one H(9) atom. The C(16)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(16) and one H(10) atom. The C(17)-N(16) bond length is 1.31 Å. The C(17)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(19), one N(1), and one N(7) atom. The C(18)-C(19) bond length is 1.43 Å. The C(18)-N(1) bond length is 1.33 Å. The C(18)-N(7) bond length is 1.34 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(25) atom. The C(19)-C(22) bond length is 1.40 Å. The C(19)-C(25) bond length is 1.43 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one H(11) atom. The C(20)-N(4) bond length is 1.37 Å. The C(20)-H(11) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(15), one C(4), and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(19), one C(28), and one H(13) atom. The C(22)-C(28) bond length is 1.37 Å. The C(22)-H(13) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one N(9) atom. The C(23)-N(2) bond length is 1.35 Å. The C(23)-N(9) bond length is 1.37 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(3), one N(25), and one H(14) atom. The C(24)-N(25) bond length is 1.35 Å. The C(24)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(19), one C(29), and one H(15) atom. The C(25)-C(29) bond length is 1.38 Å. The C(25)-H(15) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(25) and one H(16) atom. The C(26)-N(25) bond length is 1.31 Å. The C(26)-H(16) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(9), one N(11), and one H(17) atom. The C(27)-N(11) bond length is 1.29 Å. The C(27)-H(17) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(22), one N(23), and one H(18) atom. The C(28)-N(23) bond length is 1.32 Å. The C(28)-H(18) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(25), one N(23), and one H(19) atom. The C(29)-N(23) bond length is 1.35 Å. The C(29)-H(19) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(6), one N(4), and one H(20) atom. The C(30)-N(4) bond length is 1.31 Å. The C(30)-H(20) bond length is 0.93 Å. There are twenty-five inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one C(18) and one N(24) atom. The N(1)-N(24) bond length is 1.32 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ag(7), one C(23), and one N(18) atom. The N(2)-N(18) bond length is 1.35 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Ag(3), one C(12), and one N(8) atom. The N(3)-N(8) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(6), one C(20), and one C(30) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ag(5), one N(18), and one N(9) atom. The N(5)-N(18) bond length is 1.33 Å. The N(5)-N(9) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(4), one N(14), and one N(8) atom. The N(6)-N(14) bond length is 1.34 Å. The N(6)-N(8) bond length is 1.30 Å. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Ag(3), one C(18), and one N(21) atom. The N(7)-N(21) bond length is 1.37 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(5), one N(3), and one N(6) atom. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one Ag(3), one C(23), and one N(5) atom. In the tenth N site, N(10) is bonded in a 3-coordinate geometry to one Ag(5), one C(5), and one N(17) atom. The N(10)-N(17) bond length is 1.36 Å. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Ag(2), one C(27), and one C(7) atom. In the twelfth N site, N(12) is bonded in a distorted single-bond geometry to one Ag(7), one C(5), and one N(15) atom. The N(12)-N(15) bond length is 1.32 Å. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Ag(4), one N(19), and one N(20) atom. The N(13)-N(19) bond length is 1.33 Å. The N(13)-N(20) bond length is 1.31 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Ag(7), one C(12), and one N(6) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Ag(4), one N(12), and one N(17) atom. The N(15)-N(17) bond length is 1.37 Å. In the sixteenth N site, N(16) is bonded in a bent 120 degrees geometry to one C(15) and one C(17) atom. In the seventeenth N site, N(17) is bonded in a distorted trigonal planar geometry to one Ag(8), one N(10), and one N(15) atom. In the eighteenth N site, N(18) is bonded in a water-like geometry to one N(2) and one N(5) atom. In the nineteenth N site, N(19) is bonded in a trigonal planar geometry to one Ag(8), one N(13), and one N(22) atom. The N(19)-N(22) bond length is 1.32 Å. In the twentieth N site, N(20) is bonded in a 3-coordinate geometry to one Ag(1), one C(1), and one N(13) atom. In the twenty-first N site, N(21) is bonded in a water-like geometry to one N(24) and one N(7) atom. The N(21)-N(24) bond length is 1.34 Å. In the twenty-second N site, N(22) is bonded in a distorted water-like geometry to one C(1) and one N(19) atom. In the twenty-third N site, N(23) is bonded in a bent 120 degrees geometry to one C(28) and one C(29) atom. In the twenty-fourth N site, N(24) is bonded in a trigonal planar geometry to one Ag(2), one N(1), and one N(21) atom. In the twenty-fifth N site, N(25) is bonded in a trigonal planar geometry to one Ag(6), one C(24), and one C(26) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. Linkers: 3 c1cc(C2=N[N]N=N2)ccn1 ,6 c1cc(C2=NN=N[N]2)ccn1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 8.68 A, density 1.50 g/cm3, surface area 3022.78 m2/g, accessible volume 0.37 cm3/g

DUWFOS_clean

Zn2C9H10(N8O)2 crystallizes in the orthorhombic Cmc2_1 space group. Zn(1) is bonded to one N(1), one N(4), one N(5), one N(8), and one O(1) atom to form ZnN4O trigonal bipyramids that share a cornercorner with one C(5)H2O2 tetrahedra. The Zn(1)-N(1) bond length is 2.29 Å. The Zn(1)-N(4) bond length is 2.01 Å. The Zn(1)-N(5) bond length is 2.02 Å. The Zn(1)-N(8) bond length is 2.04 Å. The Zn(1)-O(1) bond length is 2.15 Å. There are five inequivalent C sites. In the first C site, C(5) is bonded to two equivalent H(5,6) and two equivalent O(1) atoms to form CH2O2 tetrahedra that share corners with two equivalent Zn(1)N4O trigonal bipyramids. Both C(5)-H(5,6) bond lengths are 0.97 Å. Both C(5)-O(1) bond lengths are 1.24 Å. In the second C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(4) bond length is 1.32 Å. In the third C site, C(2) is bonded in a water-like geometry to one C(1) and two equivalent H(1,2) atoms. Both C(2)-H(1,2) bond lengths are 0.97 Å. In the fourth C site, C(3) is bonded in a water-like geometry to one C(4) and two equivalent H(3,4) atoms. The C(3)-C(4) bond length is 1.50 Å. Both C(3)-H(3,4) bond lengths are 0.97 Å. In the fifth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one N(5), and one N(8) atom. The C(4)-N(5) bond length is 1.32 Å. The C(4)-N(8) bond length is 1.33 Å. There are eight inequivalent N sites. In the first N site, N(8) is bonded in a 3-coordinate geometry to one Zn(1), one C(4), and one N(7) atom. The N(8)-N(7) bond length is 1.36 Å. In the second N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the third N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.31 Å. In the fourth N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.37 Å. In the fifth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one N(3) atom. In the sixth N site, N(6) is bonded in a water-like geometry to one N(5) and one N(7) atom. The N(6)-N(5) bond length is 1.37 Å. The N(6)-N(7) bond length is 1.29 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. In the eighth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(4), and one N(6) atom. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(5) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(5) atom. Linkers: 8 C(CC1=NN=N[N]1)C1=NN=N[N]1. Metal clusters: 4 [Zn]OCO[Zn]. The MOF has largest included sphere 4.76 A, density 1.57 g/cm3, surface area 3706.88 m2/g, accessible volume 0.23 cm3/g

WUZDOL_clean

CuC3NH6I is Indium-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight CuC3NH6I clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(1), one I(1), and two equivalent I(2) atoms. The Cu(1)-N(1) bond length is 2.13 Å. The Cu(1)-I(1) bond length is 2.70 Å. Both Cu(1)-I(2) bond lengths are 2.69 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one N(2), one I(2), and two equivalent I(1) atoms. The Cu(2)-N(2) bond length is 2.10 Å. The Cu(2)-I(2) bond length is 2.66 Å. Both Cu(2)-I(1) bond lengths are 2.68 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent H(5,6) atoms. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(5,6) bond lengths are 0.97 Å. In the second C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(3,4) atoms. The C(1)-N(2) bond length is 1.48 Å. Both C(1)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent H(1) atoms. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(1) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(2) atoms. The C(4)-N(2) bond length is 1.49 Å. Both C(4)-H(2) bond lengths are 0.97 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a tetrahedral geometry to one Cu(2), one C(4), and two equivalent C(1) atoms. In the second N site, N(1) is bonded in a tetrahedral geometry to one Cu(1), one C(3), and two equivalent C(2) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(3,4) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. Linkers: 16 C1CN2CCN1CC2. Metal clusters: 7 I[Cu]12[Cu]3[Cu]1[Cu]32(I)(I)I ,1 I[Cu]12(I)[Cu]3[Cu]1[Cu]32(I)I. The MOF has largest included sphere 5.93 A, density 1.95 g/cm3, surface area 2599.06 m2/g, accessible volume 0.32 cm3/g

CADQAB_clean

PrH6(C4O3)3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one PrH6(C4O3)3 cluster. Pr(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. The Pr(1)-O(1) bond length is 2.61 Å. The Pr(1)-O(4) bond length is 2.49 Å. The Pr(1)-O(6) bond length is 2.48 Å. The Pr(1)-O(7) bond length is 2.50 Å. The Pr(1)-O(8) bond length is 2.42 Å. There is one shorter (2.43 Å) and one longer (2.78 Å) Pr(1)-O(5) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(12) and one H(3) atom. The C(1)-C(12) bond length is 1.39 Å. The C(1)-H(3) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(7) atom. The C(2)-C(7) bond length is 1.49 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(7) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(8) atom. The C(3)-C(11) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.49 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(12), one O(6), and one O(8) atom. The C(4)-C(12) bond length is 1.49 Å. The C(4)-O(6) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(5)-C(7) bond length is 1.41 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(3), one O(4), and one O(5) atom. The C(6)-O(4) bond length is 1.28 Å. The C(6)-O(5) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(5) atom. The C(7)-C(10) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(5) atom. The C(8)-H(5) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(12) and one O(3) atom. The C(9)-C(12) bond length is 1.40 Å. The C(9)-O(3) bond length is 1.36 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(7) and one O(9) atom. The C(10)-O(9) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(3) and one O(2) atom. The C(11)-O(2) bond length is 1.37 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(9) atom. The H(6)-O(9) bond length is 0.82 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Pr(1) and one C(2) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(11) and one H(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one C(9) and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pr(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Pr(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one C(4) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Pr(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(4) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one C(10) and one H(6) atom. Linkers: 3 [O]C(=O)c1cc(O)c(C([O])=O)cc1O. Metal clusters: 1 [C]1O[Pr]234(O1)O[C]O[Pr]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 6.64 A, density 1.12 g/cm3, surface area 3246.23 m2/g, accessible volume 0.57 cm3/g

LAVDOE_clean

Cd2C16N4H8O9(CH)4CH3CHOCH3CO crystallizes in the monoclinic C2/c space group. The structure consists of thirty-two 02329_fluka molecules, eight dimethyl ether molecules, and eight methane;methanol molecules inside a Cd2C16N4H8O9 framework. In the Cd2C16N4H8O9 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted pentagonal planar geometry to one N(2), one N(3), one O(2), and two equivalent O(7) atoms. The Cd(1)-N(2) bond length is 2.26 Å. The Cd(1)-N(3) bond length is 2.21 Å. The Cd(1)-O(2) bond length is 2.48 Å. There is one shorter (2.27 Å) and one longer (2.38 Å) Cd(1)-O(7) bond length. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one N(1), one N(4), one H(17), one O(10), and two equivalent O(4) atoms. The Cd(2)-N(1) bond length is 2.25 Å. The Cd(2)-N(4) bond length is 2.19 Å. The Cd(2)-H(17) bond length is 1.60 Å. The Cd(2)-O(10) bond length is 2.47 Å. There is one shorter (2.33 Å) and one longer (2.36 Å) Cd(2)-O(4) bond length. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(3) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(3) bond length is 1.34 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(14), and one C(15) atom. The C(2)-C(14) bond length is 1.41 Å. The C(2)-C(15) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one N(4) atom. The C(3)-C(4) bond length is 1.48 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-N(4) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(4)-C(11) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(5) atom. The C(5)-O(2) bond length is 1.23 Å. The C(5)-O(5) bond length is 1.30 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(12), one C(23), and one N(2) atom. The C(6)-C(12) bond length is 1.47 Å. The C(6)-C(23) bond length is 1.39 Å. The C(6)-N(2) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.46 Å. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.28 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(1) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-N(1) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one N(3) atom. The C(10)-N(3) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(4) and one H(3) atom. The C(11)-H(3) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(7) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(7) bond length is 1.26 Å. In the thirteenth C site, C(14) is bonded in a single-bond geometry to one C(2) and one H(5) atom. The C(14)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(2) and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(24), one C(6), and one N(4) atom. The C(23)-C(24) bond length is 1.46 Å. The C(23)-N(4) bond length is 1.38 Å. In the sixteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(10), and one O(9) atom. The C(24)-O(10) bond length is 1.25 Å. The C(24)-O(9) bond length is 1.29 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(1), and one C(9) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(6) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(10) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(23), and one C(3) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one O(5) atom. The H(1)-O(3) bond length is 1.66 Å. The H(1)-O(5) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(16) is bonded in a distorted single-bond geometry to one O(9) atom. The H(16)-O(9) bond length is 0.82 Å. In the seventh H site, H(17) is bonded in a distorted single-bond geometry to one Cd(2) and one O(11) atom. The H(17)-O(11) bond length is 0.86 Å. In the eighth H site, H(18) is bonded in a single-bond geometry to one O(11) atom. The H(18)-O(11) bond length is 0.86 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(12) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(5) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one C(8) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cd(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one C(5) and one H(1) atom. In the sixth O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one C(12) atom. In the seventh O site, O(9) is bonded in a water-like geometry to one C(24) and one H(16) atom. In the eighth O site, O(10) is bonded in a distorted single-bond geometry to one Cd(2) and one C(24) atom. In the ninth O site, O(11) is bonded in a distorted L-shaped geometry to one H(17) and one H(18) atom. Linkers: 8 [CH3].[O]C(=O)C1=C(C(=O)O)[N]C(c2ccc(O)cc2)=N1 ,8 COc1ccc(C2=NC(C([O])=O)=C(C(=O)O)[N]2)cc1. Metal clusters: 16 [Cd]. The MOF has largest included sphere 6.06 A, density 1.36 g/cm3, surface area 3779.08 m2/g, accessible volume 0.38 cm3/g

GERWEH_clean

Cu4SiH12(C2O)16 crystallizes in the tetragonal P4/nmm space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. Si(1) is bonded in a tetrahedral geometry to four equivalent C(4) atoms. All Si(1)-C(4) bond lengths are 1.88 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-C(5) bond length is 1.38 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.24 Å. The C(3)-O(2) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one Si(1) and two equivalent C(1) atoms. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)cc([Si](c2cc(C([O])=O)cc(C([O])=O)c2)(c2cc(C([O])=O)cc(C([O])=O)c2)c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: scu. The MOF has largest included sphere 9.16 A, density 1.11 g/cm3, surface area 3207.57 m2/g, accessible volume 0.58 cm3/g

EYOCIG_clean

Eu2H9(C5O2)6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. The Eu(1)-O(1) bond length is 2.50 Å. The Eu(1)-O(11) bond length is 2.33 Å. The Eu(1)-O(12) bond length is 2.41 Å. The Eu(1)-O(2) bond length is 2.44 Å. The Eu(1)-O(5) bond length is 2.39 Å. The Eu(1)-O(6) bond length is 2.36 Å. In the second Eu site, Eu(2) is bonded in a 2-coordinate geometry to one O(10), one O(3), and one O(8) atom. The Eu(2)-O(10) bond length is 2.41 Å. The Eu(2)-O(3) bond length is 2.30 Å. The Eu(2)-O(8) bond length is 2.42 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(8) bond length is 1.49 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a linear geometry to one C(10) and one C(4) atom. The C(9)-C(10) bond length is 1.20 Å. In the tenth C site, C(10) is bonded in a linear geometry to one C(11) and one C(9) atom. The C(10)-C(11) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a linear geometry to one C(10) and one C(12) atom. The C(11)-C(12) bond length is 1.21 Å. In the twelfth C site, C(12) is bonded in a linear geometry to one C(11) and one C(13) atom. The C(12)-C(13) bond length is 1.42 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.42 Å. The C(13)-C(18) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(4) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(4) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(19) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(19) bond length is 1.49 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(5) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-H(5) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(20) bond length is 1.48 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(6) atom. The C(18)-H(6) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(19)-O(5) bond length is 1.27 Å. The C(19)-O(6) bond length is 1.25 Å. In the twentieth C site, C(20) is bonded in a bent 120 degrees geometry to one C(17), one O(7), and one O(8) atom. The C(20)-O(7) bond length is 1.25 Å. The C(20)-O(8) bond length is 1.26 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(10), and one O(9) atom. The C(21)-C(22) bond length is 1.49 Å. The C(21)-O(10) bond length is 1.24 Å. The C(21)-O(9) bond length is 1.23 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(27) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(7) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(7) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(28) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(28) bond length is 1.50 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(8) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(8) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-C(29) bond length is 1.44 Å. In the twenty-seventh C site, C(27) is bonded in a 1-coordinate geometry to one C(22), one C(26), and one H(9) atom. The C(27)-H(9) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(24), one O(11), and one O(12) atom. The C(28)-O(11) bond length is 1.25 Å. The C(28)-O(12) bond length is 1.25 Å. In the twenty-ninth C site, C(29) is bonded in a distorted linear geometry to one C(26) and one C(30) atom. The C(29)-C(30) bond length is 1.17 Å. In the thirtieth C site, C(30) is bonded in a distorted linear geometry to one C(29) and one C(30) atom. The C(30)-C(30) bond length is 1.38 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(27) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(19) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(19) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(20) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Eu(2) and one C(20) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(21) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Eu(2) and one C(21) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Eu(1) and one C(28) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Eu(1) and one C(28) atom. Linkers: 12 [O]C(=O)c1cc(C#CC#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Eu]234(O1)O[C]O[Eu]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4 ,4 [C]1O[Eu]23(O1)(O[C]O2)O[C]O[Eu]12(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 8.27 A, density 0.92 g/cm3, surface area 3371.70 m2/g, accessible volume 0.74 cm3/g

OPIWEQ_clean

CoC8H7(NO2)2CH2 crystallizes in the orthorhombic P2_12_12 space group. The structure consists of four 02329_fluka molecules inside a CoC8H7(NO2)2 framework. In the CoC8H7(NO2)2 framework, Co(1) is bonded in an octahedral geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Co(1)-N(1) bond length is 2.11 Å. The Co(1)-N(2) bond length is 2.13 Å. The Co(1)-O(1) bond length is 2.17 Å. The Co(1)-O(2) bond length is 2.02 Å. The Co(1)-O(3) bond length is 2.06 Å. The Co(1)-O(4) bond length is 2.18 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(3) is bonded in a 2-coordinate geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.49 Å. The C(3)-H(3) bond length is 1.00 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.26 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6), one C(9), and one H(7) atom. The C(5)-C(6) bond length is 1.43 Å. The C(5)-C(9) bond length is 1.38 Å. The C(5)-H(7) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(6)-C(6) bond length is 1.46 Å. The C(6)-C(7) bond length is 1.40 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(8) atom. The C(7)-H(8) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(8)-N(2) bond length is 1.31 Å. The C(8)-H(9) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a 3-coordinate geometry to one C(5), one N(2), and one H(6) atom. The C(9)-N(2) bond length is 1.36 Å. The C(9)-H(6) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Co(1); one C(3); and two equivalent H(4,5) atoms. Both N(1)-H(4,5) bond lengths are 0.92 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(8), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4,5) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. Linkers: 4 N[C@@H](CC([O])=O)C([O])=O ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [Co]. RCSR code: hcb. The MOF has largest included sphere 4.39 A, density 1.50 g/cm3, surface area 3765.91 m2/g, accessible volume 0.17 cm3/g

ROBWAH_clean

Ag3C50H38(N3S)4(CH)2 crystallizes in the orthorhombic Pnn2 space group. The structure consists of four 02329_fluka molecules inside a Ag3C50H38(N3S)4 framework. In the Ag3C50H38(N3S)4 framework, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted bent 150 degrees geometry to one N(1), one N(3), and one S(2) atom. The Ag(1)-N(1) bond length is 2.23 Å. The Ag(1)-N(3) bond length is 2.23 Å. The Ag(1)-S(2) bond length is 2.93 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to two equivalent N(6) atoms. Both Ag(2)-N(6) bond lengths are 2.12 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one S(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(2) bond length is 1.31 Å. The C(1)-S(1) bond length is 1.75 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(2) atom. The C(4)-C(5) bond length is 1.51 Å. The C(4)-N(2) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.42 Å. The C(5)-C(9) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(7)-C(8) bond length is 1.33 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one N(3), and one H(5) atom. The C(8)-N(3) bond length is 1.34 Å. The C(8)-H(5) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(5), one N(3), and one H(6) atom. The C(9)-N(3) bond length is 1.34 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a water-like geometry to one C(11), one H(7), one H(8), and one S(1) atom. The C(10)-C(11) bond length is 1.56 Å. The C(10)-H(7) bond length is 0.97 Å. The C(10)-H(8) bond length is 0.97 Å. The C(10)-S(1) bond length is 1.77 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.33 Å. The C(11)-C(16) bond length is 1.47 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(9) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.30 Å. The C(13)-C(17) bond length is 1.52 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(14)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(12) atom. The C(16)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a water-like geometry to one C(13); two equivalent H(13,14); and one S(2) atom. Both C(17)-H(13,14) bond lengths are 0.97 Å. The C(17)-S(2) bond length is 1.80 Å. In the seventeenth C site, C(18) is bonded in a distorted trigonal planar geometry to one N(4), one N(5), and one S(2) atom. The C(18)-N(4) bond length is 1.34 Å. The C(18)-N(5) bond length is 1.36 Å. The C(18)-S(2) bond length is 1.78 Å. In the eighteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(4), and one H(15) atom. The C(19)-C(20) bond length is 1.31 Å. The C(19)-N(4) bond length is 1.32 Å. The C(19)-H(15) bond length is 0.93 Å. In the nineteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(16) atom. The C(20)-C(21) bond length is 1.42 Å. The C(20)-H(16) bond length is 0.93 Å. In the twentieth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one N(5) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-N(5) bond length is 1.32 Å. In the twenty-first C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(26) atom. The C(22)-C(23) bond length is 1.33 Å. The C(22)-C(26) bond length is 1.39 Å. In the twenty-second C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(17) atom. The C(23)-H(17) bond length is 0.93 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(18) atom. The C(24)-C(25) bond length is 1.34 Å. The C(24)-H(18) bond length is 0.93 Å. In the twenty-fourth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one N(6), and one H(19) atom. The C(25)-N(6) bond length is 1.33 Å. The C(25)-H(19) bond length is 0.93 Å. In the twenty-fifth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(6), and one H(20) atom. The C(26)-N(6) bond length is 1.32 Å. The C(26)-H(20) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(18) and one C(19) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(18) and one C(21) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(2), one C(25), and one C(26) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(13,14) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(1) and one C(10) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1), one C(17), and one C(18) atom. Linkers: 1 [Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH][C]=[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#[C].[C]/[C]=N/C(=[N])[S]([C])[Ag]([N])[N].[C]=[C]/[C]=[C]/C[S].[C]N=[C].[C]S[Ag]([N])[N].[C][N].[C][N].[C][N]C=[C].[C][N][C].[C][N][C]=[N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Ag].[N][Ag].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S] ,1 [Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[Ag].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#[C].[C]#[C].[C]C(=[CH])[N].[C]C=[CH].[C][C].[C][C].[C][C].[C][C]=[N].[C][C]N=[C].[C][N].[C][N].[C][N][CH].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Ag].[N][Ag].[N][Ag][N].[N][Ag][N].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]. Metal clusters: 2 [Ag]. The MOF has largest included sphere 5.07 A, density 1.46 g/cm3, surface area 4232.93 m2/g, accessible volume 0.26 cm3/g

ZARZAV_clean

(CH)8ZnC12N2H4(OF)4 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight isobutylene molecules and four ZnC12N2H4(OF)4 clusters. In each ZnC12N2H4(OF)4 cluster, Zn(1) is bonded in a distorted trigonal pyramidal geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-N(2) bond length is 2.04 Å. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one F(1) atom. The C(3)-F(1) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(2) and one F(2) atom. The C(4)-F(2) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(7) and one F(3) atom. The C(5)-C(7) bond length is 1.38 Å. The C(5)-F(3) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(7) and one F(4) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-F(4) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.52 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,2) atom. The C(9)-N(1) bond length is 1.34 Å. The C(9)-H(1,2) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,2) atom. The C(10)-N(1) bond length is 1.34 Å. The C(10)-H(1,2) bond length is 0.93 Å. In the eleventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(19)-N(2) bond length is 1.34 Å. The C(19)-H(11) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(12) atom. The C(20)-N(2) bond length is 1.34 Å. The C(20)-H(12) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(19), and one C(20) atom. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the third H site, H(12) is bonded in a single-bond geometry to one C(20) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(3) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(4) atom. In the third F site, F(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one C(6) atom. Linkers: 4 c1cc(CCc2ccncc2)ccn1 ,4 [O]C(=O)c1c(F)c(F)c(C([O])=O)c(F)c1F. Metal clusters: 4 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 5.22 A, density 1.32 g/cm3, surface area 4489.39 m2/g, accessible volume 0.26 cm3/g

WEGJUP_clean

Al2P3O12 crystallizes in the trigonal R-3 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(11), one O(2), one O(3), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(1)-O(11) bond length is 1.72 Å. The Al(1)-O(2) bond length is 1.72 Å. The Al(1)-O(3) bond length is 1.70 Å. The Al(1)-O(9) bond length is 1.72 Å. In the second Al site, Al(2) is bonded to one O(10), one O(4), one O(5), and one O(6) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(10) bond length is 1.72 Å. The Al(2)-O(4) bond length is 1.72 Å. The Al(2)-O(5) bond length is 1.74 Å. The Al(2)-O(6) bond length is 1.70 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.49 Å. The P(2)-O(9) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and a cornercorner with one Al(2)O4 tetrahedra. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.47 Å. The P(3)-O(8) bond length is 1.51 Å. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a single-bond geometry to one P(2) atom. In the second O site, O(8) is bonded in a single-bond geometry to one P(3) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the fifth O site, O(11) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the sixth O site, O(12) is bonded in a single-bond geometry to one P(3) atom. In the seventh O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the eleventh O site, O(5) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the twelfth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. Linkers: 54 [O]P([O])([O])=O. Metal clusters: 36 [Al]. The MOF has largest included sphere 5.54 A, density 1.24 g/cm3, surface area 3447.47 m2/g, accessible volume 0.44 cm3/g

ZUTBIB_clean

Ga3(PO4)3F crystallizes in the triclinic P-1 space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2), one O(4), one O(5), one O(9), and two equivalent F(1) atoms to form GaO4F2 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Ga(1)O4F2 octahedra. The Ga(1)-O(2) bond length is 1.95 Å. The Ga(1)-O(4) bond length is 1.93 Å. The Ga(1)-O(5) bond length is 1.89 Å. The Ga(1)-O(9) bond length is 1.91 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga(1)-F(1) bond length. In the second Ga site, Ga(2) is bonded to one O(10), one O(3), one O(6), and one O(7) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.80 Å. The Ga(2)-O(3) bond length is 1.82 Å. The Ga(2)-O(6) bond length is 1.82 Å. The Ga(2)-O(7) bond length is 1.81 Å. In the third Ga site, Ga(3) is bonded to one O(1), one O(11), one O(12), and one O(8) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(3)-O(1) bond length is 1.81 Å. The Ga(3)-O(11) bond length is 1.80 Å. The Ga(3)-O(12) bond length is 1.82 Å. The Ga(3)-O(8) bond length is 1.80 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and a cornercorner with one Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4 tetrahedra, and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and corners with two equivalent Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.50 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(3) atom. F(1) is bonded in a water-like geometry to two equivalent Ga(1) atoms. Linkers: 6 [O]P([O])([O])=O. Metal clusters: 6 [Ga]. The MOF has largest included sphere 5.89 A, density 2.16 g/cm3, surface area 2072.43 m2/g, accessible volume 0.20 cm3/g

GUPBOJ03_clean

CdC9N4H12 crystallizes in the cubic Im-3m space group. Cd(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cd(1)-N(1) bond lengths are 2.17 Å. Both Cd(1)-N(2) bond lengths are 2.13 Å. There are six inequivalent C sites. In the first C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5) and two equivalent N(1) atoms. The C(4)-C(5) bond length is 1.53 Å. Both C(4)-N(1) bond lengths are 1.34 Å. In the second C site, C(5) is bonded in a 6-coordinate geometry to one C(4), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. Both C(5)-H(4) bond lengths are 0.98 Å. Both C(5)-H(5) bond lengths are 0.98 Å. Both C(5)-H(6) bond lengths are 0.98 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.95 Å. In the fourth C site, C(2) is bonded in a 2-coordinate geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.52 Å. The C(2)-H(2) bond length is 0.95 Å. In the fifth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(3)-N(2) bond length is 1.51 Å. The C(3)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to two equivalent N(2) atoms. Both C(6)-N(2) bond lengths are 1.35 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Cd(1), one C(2), one C(3), and one C(6) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. Linkers: 19 C.[C]1=NC=C[N]1.[H].[H] ,19 C.[C]1=N[CH]C=N1.[H].[H] ,10 C.[C]1N=CC=N1.[H].[H] ,48 [C]1[N@]2[C@@H]3[C@H]2[C@H]2[C@@H]3[N@]12. Metal clusters: 48 [Cd]. The MOF has largest included sphere 20.80 A, density 0.81 g/cm3, surface area 3862.44 m2/g, accessible volume 0.86 cm3/g

GAMXAV_clean

Cu3C36H16(NO2)4 crystallizes in the tetragonal I4/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 2.02 Å. The Cu(1)-O(2) bond length is 1.90 Å. The Cu(1)-O(3) bond length is 1.84 Å. The Cu(1)-O(4) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(2)-N(1) bond lengths are 2.07 Å. Both Cu(2)-N(2) bond lengths are 2.05 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.33 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.48 Å. The C(2)-O(3) bond length is 1.24 Å. The C(2)-O(4) bond length is 1.44 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(8) bond length is 1.44 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(1) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(1) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-C(9) bond length is 1.50 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(3) atom. The C(8)-H(3) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(7) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(11) bond length is 1.42 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one N(2) atom. The C(10)-C(13) bond length is 1.45 Å. The C(10)-N(2) bond length is 1.42 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(9), and one N(1) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-N(1) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(16), and one H(4) atom. The C(12)-C(16) bond length is 1.38 Å. The C(12)-H(4) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(13)-H(5) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(2) atom. The C(14)-C(17) bond length is 1.44 Å. The C(14)-C(19) bond length is 1.44 Å. The C(14)-N(2) bond length is 1.41 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one N(1) atom. The C(15)-C(16) bond length is 1.44 Å. The C(15)-C(18) bond length is 1.40 Å. The C(15)-N(1) bond length is 1.30 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(12), one C(15), and one H(6) atom. The C(16)-H(6) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(17)-H(7) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to two equivalent C(15) and one H(8) atom. The C(18)-H(8) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a single-bond geometry to two equivalent C(14) and one H(9) atom. The C(19)-H(9) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(15) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(14) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 2 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Cu@@]24n5c1ccc5C=C1[N]2=C(C=C1)C(=c1n4c(=C3)cc1)c1cc(cc(c1)C(=O)[O])C(=O)[O])C(=O)[O] ,2 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Cu@]24n5c1ccc5C=C1[N]2=C(C=C1)C(=c1n4c(=C3)cc1)c1cc(cc(c1)C(=O)[O])C(=O)[O])C(=O)[O]. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: ssb. The MOF has largest included sphere 12.83 A, density 0.87 g/cm3, surface area 3627.12 m2/g, accessible volume 0.70 cm3/g

QIRBUQ_clean

CdC10H4(NO2)2(C6H11)2 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixteen C6H11 clusters inside a CdC10H4(NO2)2 framework. In each C6H11 cluster, there are twelve inequivalent C sites. In the first C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(2) atom. The C(8)-C(9) bond length is 1.31 Å. The C(8)-H(2) bond length is 0.93 Å. In the second C site, C(9) is bonded in a 5-coordinate geometry to one C(10), one C(12), one C(17), one C(18), and one C(8) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-C(12) bond length is 1.52 Å. The C(9)-C(17) bond length is 1.45 Å. The C(9)-C(18) bond length is 1.25 Å. In the third C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(3) atom. The C(10)-H(3) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a 7-coordinate geometry to one C(13), one C(14), one C(15), one C(20), one C(21), one C(22), and one C(9) atom. The C(12)-C(13) bond length is 1.47 Å. The C(12)-C(14) bond length is 1.47 Å. The C(12)-C(15) bond length is 1.47 Å. The C(12)-C(20) bond length is 1.47 Å. The C(12)-C(21) bond length is 1.47 Å. The C(12)-C(22) bond length is 1.47 Å. In the fifth C site, C(13) is bonded in a trigonal non-coplanar geometry to one C(12), one H(5), one H(6), and one H(7) atom. The C(13)-H(5) bond length is 0.96 Å. The C(13)-H(6) bond length is 0.96 Å. The C(13)-H(7) bond length is 0.96 Å. In the sixth C site, C(14) is bonded in a 3-coordinate geometry to one C(12), one H(10), one H(24), one H(8), and one H(9) atom. The C(14)-H(10) bond length is 0.96 Å. The C(14)-H(24) bond length is 1.10 Å. The C(14)-H(8) bond length is 0.96 Å. The C(14)-H(9) bond length is 0.96 Å. In the seventh C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(12), one H(11), one H(12), and one H(13) atom. The C(15)-H(11) bond length is 0.96 Å. The C(15)-H(12) bond length is 0.96 Å. The C(15)-H(13) bond length is 0.96 Å. In the eighth C site, C(17) is bonded in a distorted single-bond geometry to one C(9) and one H(15) atom. The C(17)-H(15) bond length is 0.93 Å. In the ninth C site, C(18) is bonded in a distorted single-bond geometry to one C(9) and one H(16) atom. The C(18)-H(16) bond length is 0.93 Å. In the tenth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(12), one H(18), one H(19), and one H(20) atom. The C(20)-H(18) bond length is 0.96 Å. The C(20)-H(19) bond length is 0.96 Å. The C(20)-H(20) bond length is 0.96 Å. In the eleventh C site, C(21) is bonded in a distorted trigonal non-coplanar geometry to one C(12), one H(21), one H(22), and one H(23) atom. The C(21)-H(21) bond length is 0.96 Å. The C(21)-H(22) bond length is 0.96 Å. The C(21)-H(23) bond length is 0.96 Å. In the twelfth C site, C(22) is bonded in a distorted tetrahedral geometry to one C(12), one H(24), one H(25), one H(26), and one H(9) atom. The C(22)-H(24) bond length is 0.96 Å. The C(22)-H(25) bond length is 0.96 Å. The C(22)-H(26) bond length is 0.96 Å. The C(22)-H(9) bond length is 1.00 Å. There are twenty-two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(5) is bonded in a distorted water-like geometry to one C(13) and one H(20) atom. The H(5)-H(20) bond length is 0.36 Å. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(7) is bonded in a 2-coordinate geometry to one C(13) and one H(21) atom. The H(7)-H(21) bond length is 0.47 Å. In the sixth H site, H(8) is bonded in a distorted single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a 2-coordinate geometry to one C(14), one C(22), and one H(24) atom. The H(9)-H(24) bond length is 0.87 Å. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(14) and one H(24) atom. The H(10)-H(24) bond length is 1.07 Å. In the ninth H site, H(11) is bonded in a water-like geometry to one C(15) and one H(26) atom. The H(11)-H(26) bond length is 0.47 Å. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(20) atom. In the sixteenth H site, H(20) is bonded in a distorted water-like geometry to one C(20) and one H(5) atom. In the seventeenth H site, H(21) is bonded in a water-like geometry to one C(21) and one H(7) atom. In the eighteenth H site, H(22) is bonded in a distorted single-bond geometry to one C(21) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(21) atom. In the twentieth H site, H(24) is bonded in a 4-coordinate geometry to one C(14), one C(22), one H(10), and one H(9) atom. In the twenty-first H site, H(25) is bonded in a single-bond geometry to one C(22) atom. In the twenty-second H site, H(26) is bonded in a 2-coordinate geometry to one C(22) and one H(11) atom. In the CdC10H4(NO2)2 framework, Cd(1) is bonded in a distorted pentagonal planar geometry to one N(1), one N(2), one O(1), and two equivalent O(4) atoms. The Cd(1)-N(1) bond length is 2.21 Å. The Cd(1)-N(2) bond length is 2.26 Å. The Cd(1)-O(1) bond length is 2.46 Å. There is one shorter (2.32 Å) and one longer (2.37 Å) Cd(1)-O(4) bond length. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(2)-C(4) bond length is 1.47 Å. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-N(1) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(2), one C(3), and one N(2) atom. The C(4)-N(2) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(5)-C(6) bond length is 1.47 Å. The C(5)-N(1) bond length is 1.35 Å. The C(5)-N(2) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a 5-coordinate geometry to one C(11), one C(16), one C(19), one C(5), and one C(7) atom. The C(6)-C(11) bond length is 1.42 Å. The C(6)-C(16) bond length is 1.45 Å. The C(6)-C(19) bond length is 1.34 Å. The C(6)-C(7) bond length is 1.32 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(7)-H(1) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(11)-H(4) bond length is 0.93 Å. In the ninth C site, C(16) is bonded in a distorted single-bond geometry to one C(6) and one H(14) atom. The C(16)-H(14) bond length is 0.93 Å. In the tenth C site, C(19) is bonded in a distorted single-bond geometry to one C(6) and one H(17) atom. The C(19)-H(17) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a 3-coordinate geometry to one Cd(1), one C(4), and one C(5) atom. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(19) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one C(2) atom. Linkers: 2 CC.CC.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[C].[O]C(=O)[C]1N=[C]N=C1C([O])=O ,3 CC.CC.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[C].[O]C(=O)C1=N[C]N=C1C([O])=O ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[CH3].[CH3].[CH3].[CH3].[CH3].[C]C.[O]C(=O)C1=C(C([O])=O)N=[C][N]1 ,4 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[CH3].[CH3].[CH3].[CH3].[CH3].[CH3].[C].[O]C(=O)C1=C(C([O])=O)N=[C][N]1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[CH3].[CH3].[CH3].[C]C.[O]C(=O)[C]1N=[C]N=C1C([O])=O ,2 C[C]C.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[CH3].[CH3].[CH3].[CH3].[O]C(=O)C1=C(C([O])=O)N=[C][N]1 ,1 C[C]C.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[CH3].[CH3].[O]C(=O)C1=N[C]N=C1C([O])=O ,1 CC.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[CH3].[CH3].[CH3].[CH3].[C].[O]C(=O)[C]1N=[C]N=C1C([O])=O ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[CH3].[CH3].[CH3].[CH3].[CH3].[CH3].[C].[O]C(=O)[C]1N=[C]N=C1C([O])=O. Metal clusters: 16 [Cd]. The MOF has largest included sphere 4.95 A, density 1.67 g/cm3, surface area 3385.35 m2/g, accessible volume 0.22 cm3/g

AVEQID_clean

Zn2C22NH10O8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(6), and one O(7) atom. The Zn(1)-O(1) bond length is 1.91 Å. The Zn(1)-O(4) bond length is 1.92 Å. The Zn(1)-O(6) bond length is 1.95 Å. The Zn(1)-O(7) bond length is 1.93 Å. In the second Zn site, Zn(2) is bonded in a distorted T-shaped geometry to one O(2), one O(3), and one O(5) atom. The Zn(2)-O(2) bond length is 2.04 Å. The Zn(2)-O(3) bond length is 2.10 Å. The Zn(2)-O(5) bond length is 2.07 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(9) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-C(8) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(4) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(14) bond length is 1.42 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(11)-C(11) bond length is 1.48 Å. The C(11)-C(12) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(15) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one N(1) atom. The C(14)-N(1) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(20) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(6) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(21) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(21) bond length is 1.51 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(7) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(22) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(22) bond length is 1.49 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(15), one C(19), and one H(8) atom. The C(20)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(7), and one O(8) atom. The C(21)-O(7) bond length is 1.27 Å. The C(21)-O(8) bond length is 1.24 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(5), and one O(6) atom. The C(22)-O(5) bond length is 1.23 Å. The C(22)-O(6) bond length is 1.27 Å. N(1) is bonded in a trigonal planar geometry to one C(14) and two equivalent H(9,10) atoms. Both N(1)-H(9,10) bond lengths are 0.86 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(9,10) is bonded in a single-bond geometry to one N(1) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(22) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(22) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(21) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(21) atom. Linkers: 2 Nc1c(-c2cc([C][O])cc(C([O])=O)c2)cc(-c2cc(-c3cc(C([O])=O)cc(C([O])=O)c3)c(N)c(-c3cc(C([O])=O)cc(C([O])=O)c3)c2)cc1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Zn]12O[C]O[Zn](O[C]O1)O[C]O2. The MOF has largest included sphere 7.58 A, density 0.80 g/cm3, surface area 3918.40 m2/g, accessible volume 0.80 cm3/g

PIBGAK_clean

EuC17H12O4 crystallizes in the orthorhombic Pnna space group. Eu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Eu(1)-O(1) bond lengths are 2.34 Å. Both Eu(1)-O(2) bond lengths are 2.30 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.20 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(4) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(1) atom. The C(3)-C(7) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(6)-C(6) bond length is 1.47 Å. The C(6)-C(7) bond length is 1.33 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(9) atom. The C(7)-C(9) bond length is 1.55 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(9), one H(4), one H(5), and one H(6) atom. The C(8)-C(9) bond length is 1.52 Å. The C(8)-H(4) bond length is 0.96 Å. The C(8)-H(5) bond length is 0.96 Å. The C(8)-H(6) bond length is 0.96 Å. In the ninth C site, C(9) is bonded in a tetrahedral geometry to two equivalent C(7) and two equivalent C(8) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to one Eu(1) and one C(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(1) atom. Linkers: 4 CC1(C)c2cc(C([O])=O)ccc2-c2ccc(C([O])=O)cc21. Metal clusters: 4 [Eu]. RCSR code: pts. The MOF has largest included sphere 6.09 A, density 1.08 g/cm3, surface area 3742.64 m2/g, accessible volume 0.49 cm3/g

QIWPET_clean

Mg5H6(C10O9)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(6), one O(7), one O(8), and one O(9) atom to form distorted MgO5 square pyramids that share a cornercorner with one Mg(3)O6 octahedra and corners with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 62°. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(6) bond length is 2.05 Å. The Mg(1)-O(7) bond length is 2.17 Å. The Mg(1)-O(8) bond length is 2.26 Å. The Mg(1)-O(9) bond length is 2.02 Å. In the second Mg site, Mg(2) is bonded to one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form MgO5 square pyramids that share corners with two equivalent Mg(1)O5 square pyramids and an edgeedge with one Mg(3)O6 octahedra. The Mg(2)-O(2) bond length is 2.06 Å. The Mg(2)-O(4) bond length is 2.04 Å. The Mg(2)-O(5) bond length is 2.13 Å. The Mg(2)-O(8) bond length is 2.06 Å. The Mg(2)-O(9) bond length is 2.09 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. Both Mg(3)-O(3) bond lengths are 2.05 Å. Both Mg(3)-O(5) bond lengths are 2.13 Å. Both Mg(3)-O(9) bond lengths are 2.08 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(6)-C(7) bond length is 1.51 Å. The C(6)-O(5) bond length is 1.26 Å. The C(6)-O(6) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(7), one C(9), and one H(3) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(8) atom. The C(9)-C(10) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.24 Å. The C(10)-O(8) bond length is 1.27 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. The H(1)-O(9) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mg(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mg(3), and one C(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(10) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(2), one Mg(3), and one H(1) atom to form distorted corner-sharing OMg3H tetrahedra. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 5 [Mg]. The MOF has largest included sphere 6.88 A, density 1.18 g/cm3, surface area 3326.44 m2/g, accessible volume 0.41 cm3/g

VUQKAU02_clean

MnH4(C2O)4(C3H2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six 2,3-dimethyl-1,3-butadiene molecules and two MnH4(C2O)4 clusters. In each MnH4(C2O)4 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.13 Å. The Mn(1)-O(5) bond length is 2.23 Å. The Mn(1)-O(6) bond length is 2.28 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both Mn(2)-O(2) bond lengths are 2.20 Å. Both Mn(2)-O(4) bond lengths are 2.20 Å. Both Mn(2)-O(6) bond lengths are 2.18 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(6) atom. The C(1)-C(13) bond length is 1.52 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(6) bond length is 0.95 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(14) bond length is 1.52 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(11)-H(7) bond length is 0.95 Å. In the seventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(13)-O(1) bond length is 1.26 Å. The C(13)-O(2) bond length is 1.25 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.26 Å. The C(14)-O(4) bond length is 1.25 Å. In the ninth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(21) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(20) bond length is 1.38 Å. The C(15)-C(21) bond length is 1.49 Å. In the tenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(9) atom. The C(16)-H(9) bond length is 0.95 Å. In the eleventh C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(20)-H(12) bond length is 0.95 Å. In the twelfth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(21)-O(5) bond length is 1.25 Å. The C(21)-O(6) bond length is 1.28 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one C(13) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(13) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(14) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mn(1) and one C(21) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(21) atom. Linkers: 8 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [C]1O[Mn]2O[C]O[Mn]34(O1)(O[C]O2)O[C]O[Mn](O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 4.89 A, density 1.03 g/cm3, surface area 4446.25 m2/g, accessible volume 0.45 cm3/g

WEMNEJ_clean

Zn3C25N19H25SO4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a T-shaped geometry to one N(1), one N(13), and one O(1) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(13) bond length is 2.06 Å. The Zn(1)-O(1) bond length is 2.17 Å. In the second Zn site, Zn(2) is bonded in a T-shaped geometry to one N(10), one N(7), and one O(3) atom. The Zn(2)-N(10) bond length is 2.06 Å. The Zn(2)-N(7) bond length is 2.09 Å. The Zn(2)-O(3) bond length is 2.10 Å. In the third Zn site, Zn(3) is bonded in a T-shaped geometry to one N(18), one N(4), and one O(2) atom. The Zn(3)-N(18) bond length is 2.08 Å. The Zn(3)-N(4) bond length is 2.10 Å. The Zn(3)-O(2) bond length is 2.15 Å. There are twenty-five inequivalent C sites. In the first C site, C(17) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(15) atom. The C(17)-N(7) bond length is 1.34 Å. The C(17)-N(9) bond length is 1.29 Å. The C(17)-H(15) bond length is 0.93 Å. In the second C site, C(18) is bonded in a 3-coordinate geometry to one C(13), one N(11), one H(16), and one H(17) atom. The C(18)-C(13) bond length is 1.51 Å. The C(18)-N(11) bond length is 1.46 Å. The C(18)-H(16) bond length is 0.97 Å. The C(18)-H(17) bond length is 0.97 Å. In the third C site, C(19) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(18) atom. The C(19)-N(10) bond length is 1.31 Å. The C(19)-N(11) bond length is 1.30 Å. The C(19)-H(18) bond length is 0.93 Å. In the fourth C site, C(20) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(19) atom. The C(20)-N(10) bond length is 1.35 Å. The C(20)-N(12) bond length is 1.30 Å. The C(20)-H(19) bond length is 0.93 Å. In the fifth C site, C(21) is bonded in a 3-coordinate geometry to one C(14); one N(14); and two equivalent H(20,21) atoms. The C(21)-C(14) bond length is 1.48 Å. The C(21)-N(14) bond length is 1.46 Å. Both C(21)-H(20,21) bond lengths are 0.97 Å. In the sixth C site, C(22) is bonded in a trigonal planar geometry to one N(13), one N(14), and one H(22) atom. The C(22)-N(13) bond length is 1.30 Å. The C(22)-N(14) bond length is 1.30 Å. The C(22)-H(22) bond length is 0.93 Å. In the seventh C site, C(23) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(23) atom. The C(23)-N(13) bond length is 1.35 Å. The C(23)-N(15) bond length is 1.29 Å. The C(23)-H(23) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a 4-coordinate geometry to one C(25), one N(17), one N(18), and one H(24) atom. The C(24)-C(25) bond length is 1.49 Å. The C(24)-N(17) bond length is 1.30 Å. The C(24)-N(18) bond length is 1.42 Å. The C(24)-H(24) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a 4-coordinate geometry to one C(24), one N(18), one N(19), and one H(25) atom. The C(25)-N(18) bond length is 1.51 Å. The C(25)-N(19) bond length is 1.32 Å. The C(25)-H(25) bond length is 0.93 Å. In the tenth C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(3) bond length is 1.36 Å. The C(1)-C(4) bond length is 1.51 Å. In the eleventh C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.51 Å. In the twelfth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(9) atom. The C(3)-C(9) bond length is 1.53 Å. In the thirteenth C site, C(4) is bonded in a 3-coordinate geometry to one C(1); one N(2); and two equivalent H(1,2) atoms. The C(4)-N(2) bond length is 1.49 Å. Both C(4)-H(1,2) bond lengths are 0.97 Å. In the fourteenth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(5)-N(1) bond length is 1.29 Å. The C(5)-N(2) bond length is 1.31 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifteenth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(4) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-N(3) bond length is 1.31 Å. The C(6)-H(4) bond length is 0.93 Å. In the sixteenth C site, C(7) is bonded in a 3-coordinate geometry to one C(2); one N(16); and two equivalent H(5,6) atoms. The C(7)-N(16) bond length is 1.46 Å. Both C(7)-H(5,6) bond lengths are 0.97 Å. In the seventeenth C site, C(8) is bonded in a trigonal planar geometry to one N(16), one N(18), and one H(7) atom. The C(8)-N(16) bond length is 1.30 Å. The C(8)-N(18) bond length is 1.26 Å. The C(8)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(9) is bonded in a 3-coordinate geometry to one C(3), one N(5), one H(8), and one H(9) atom. The C(9)-N(5) bond length is 1.46 Å. The C(9)-H(8) bond length is 0.97 Å. The C(9)-H(9) bond length is 0.97 Å. In the nineteenth C site, C(10) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(10) atom. The C(10)-N(4) bond length is 1.29 Å. The C(10)-N(5) bond length is 1.32 Å. The C(10)-H(10) bond length is 0.93 Å. In the twentieth C site, C(11) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(11) atom. The C(11)-N(4) bond length is 1.35 Å. The C(11)-N(6) bond length is 1.30 Å. The C(11)-H(11) bond length is 0.93 Å. In the twenty-first C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(15) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(14) bond length is 1.40 Å. The C(12)-C(15) bond length is 1.55 Å. In the twenty-second C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.41 Å. In the twenty-third C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(21) atom. In the twenty-fourth C site, C(15) is bonded in a 3-coordinate geometry to one C(12); one N(8); and two equivalent H(12,13) atoms. The C(15)-N(8) bond length is 1.46 Å. Both C(15)-H(12,13) bond lengths are 0.97 Å. In the twenty-fifth C site, C(16) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(14) atom. The C(16)-N(7) bond length is 1.31 Å. The C(16)-N(8) bond length is 1.29 Å. The C(16)-H(14) bond length is 0.93 Å. There are nineteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(5), and one C(6) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one C(4), one C(5), and one N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(6) and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(10), and one C(11) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one C(10), one C(9), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a distorted water-like geometry to one C(11) and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(16), and one C(17) atom. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one C(15), one C(16), and one N(9) atom. The N(8)-N(9) bond length is 1.35 Å. In the ninth N site, N(9) is bonded in a distorted water-like geometry to one C(17) and one N(8) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(19), and one C(20) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one C(18), one C(19), and one N(12) atom. The N(11)-N(12) bond length is 1.34 Å. In the twelfth N site, N(12) is bonded in a water-like geometry to one C(20) and one N(11) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(22), and one C(23) atom. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one C(21), one C(22), and one N(15) atom. The N(14)-N(15) bond length is 1.34 Å. In the fifteenth N site, N(15) is bonded in a distorted water-like geometry to one C(23) and one N(14) atom. In the sixteenth N site, N(16) is bonded in a 4-coordinate geometry to one C(7), one C(8), one N(17), and one N(19) atom. The N(16)-N(17) bond length is 1.37 Å. The N(16)-N(19) bond length is 1.44 Å. In the seventeenth N site, N(17) is bonded in a 1-coordinate geometry to one C(24) and one N(16) atom. In the eighteenth N site, N(18) is bonded in a 4-coordinate geometry to one Zn(3), one C(24), one C(25), and one C(8) atom. In the nineteenth N site, N(19) is bonded in a distorted single-bond geometry to one C(25) and one N(16) atom. There are twenty-one inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(12,13) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(20,21) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(25) is bonded in a single-bond geometry to one C(25) atom. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.49 Å. The S(1)-O(4) bond length is 1.42 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. Linkers: 3 [CH]1N=C[N]N1Cc1c(CN2[CH]N=C[N]2)c(CN2[CH]N=C[N]2)c(Cn2cncn2)c(CN2[CH]N=C[N]2)c1CN1[CH]N=C[N]1 ,1 [c]1ncn(Cc2c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c2Cn2cncn2)n1 ,1 n1cnn(c1)Cc1c(CN2[N]C=N[CH]2)c(C[N@]23[CH][N@@]4[C@@H]5[N@]2[N@]3[C@H]45)c(c(c1C[N@]12[CH][N@@]3[C@@H]4[N@]1[N@]2[C@H]34)Cn1ncnc1)CN1N=[C]N=C1 ,1 C1=N[CH]N([N]1)Cc1c(C[N@]23[CH][N@@]4[C@@H]5[N@]2[N@]3[C@H]45)c(CN2[CH]N=C[N]2)c(c(c1Cn1cncn1)C[N@]12[CH][N@@]3[C@@H]4[N@]1[N@]2[C@H]34)Cn1cncn1 ,1 N1=C[N]N([CH]1)Cc1c(C[N@]23[CH][N@@]4[C@@H]5[N@]2[N@]3[C@H]45)c(CN2[N]C=N[CH]2)c(c(c1CN1[N]C=N[CH]1)C[N@]12[CH][N@@]3[C@@H]4[N@]1[N@]2[C@H]34)CN1[N]C=N[CH]1 ,1 [c]1ncn(Cc2c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c(CN3[CH]N=C[N]3)c2CN2[CH]N=C[N]2)n1 ,1 C1=N[CH]N([N]1)Cc1c(CN2C=N[C]=N2)c(C[N@]23[CH][N@@]4[C@@H]5[N@]2[N@]3[C@H]45)c(c(c1C[N@]12[CH][N@@]3[C@@H]4[N@]1[N@]2[C@H]34)CN1[CH]N=C[N]1)Cn1cncn1. Metal clusters: 4 [O]S(O[Zn])(O[Zn])O[Zn]. The MOF has largest included sphere 3.93 A, density 1.54 g/cm3, surface area 3993.27 m2/g, accessible volume 0.21 cm3/g

PENNUT_clean

Zn3C21N2H13O13(CH)3CH2C2OC4H2O is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six 02329_fluka molecules, two 02329_fluka molecules, two dimethyl ether molecules, two furan molecules, and two Zn3C21N2H13O13 clusters. In each Zn3C21N2H13O13 cluster, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form ZnO6 octahedra that share a cornercorner with one Zn(3)NO4 square pyramid and a cornercorner with one Zn(2)NO3 tetrahedra. The Zn(1)-O(1) bond length is 2.04 Å. The Zn(1)-O(12) bond length is 2.02 Å. The Zn(1)-O(14) bond length is 2.09 Å. The Zn(1)-O(4) bond length is 2.42 Å. The Zn(1)-O(7) bond length is 2.05 Å. The Zn(1)-O(9) bond length is 2.21 Å. In the second Zn site, Zn(2) is bonded to one N(2), one O(15), one O(4), and one O(6) atom to form distorted corner-sharing ZnNO3 tetrahedra. The corner-sharing octahedral tilt angles are 82°. The Zn(2)-N(2) bond length is 2.00 Å. The Zn(2)-O(15) bond length is 1.92 Å. The Zn(2)-O(4) bond length is 1.98 Å. The Zn(2)-O(6) bond length is 2.00 Å. In the third Zn site, Zn(3) is bonded to one N(1), one O(10), one O(11), one O(2), and one O(9) atom to form distorted corner-sharing ZnNO4 square pyramids. The corner-sharing octahedral tilt angles are 72°. The Zn(3)-N(1) bond length is 2.03 Å. The Zn(3)-O(10) bond length is 2.15 Å. The Zn(3)-O(11) bond length is 2.02 Å. The Zn(3)-O(2) bond length is 2.01 Å. The Zn(3)-O(9) bond length is 2.25 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(6)-O(4) bond length is 1.29 Å. The C(6)-O(5) bond length is 1.23 Å. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(6), and one O(7) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-O(6) bond length is 1.26 Å. The C(7)-O(7) bond length is 1.26 Å. In the fourth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one O(8) atom. The C(8)-C(9) bond length is 1.35 Å. The C(8)-O(8) bond length is 1.38 Å. In the fifth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one O(8) atom. The C(11)-O(8) bond length is 1.38 Å. In the seventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(12)-O(10) bond length is 1.25 Å. The C(12)-O(9) bond length is 1.26 Å. In the eighth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(13)-O(11) bond length is 1.27 Å. The C(13)-O(12) bond length is 1.26 Å. In the ninth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(15) atom. The C(18)-O(14) bond length is 1.24 Å. The C(18)-O(15) bond length is 1.28 Å. In the tenth C site, C(19) is bonded in a 3-coordinate geometry to one C(20), one N(1), and one H(7) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-N(1) bond length is 1.36 Å. The C(19)-H(7) bond length is 0.93 Å. In the eleventh C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(8) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(8) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(23), and one C(24) atom. The C(21)-C(23) bond length is 1.38 Å. The C(21)-C(24) bond length is 1.50 Å. In the thirteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one N(1), and one H(9) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-N(1) bond length is 1.35 Å. The C(22)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(21), one C(22), and one H(10) atom. The C(23)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a water-like geometry to one C(21) and two equivalent H(11,12) atoms. Both C(24)-H(11,12) bond lengths are 0.97 Å. In the sixteenth C site, C(26) is bonded in a water-like geometry to one C(27) and two equivalent H(15,16) atoms. The C(26)-C(27) bond length is 1.50 Å. Both C(26)-H(15,16) bond lengths are 0.97 Å. In the seventeenth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(29) atom. The C(27)-C(28) bond length is 1.34 Å. The C(27)-C(29) bond length is 1.38 Å. In the eighteenth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(31), and one H(17) atom. The C(28)-C(31) bond length is 1.38 Å. The C(28)-H(17) bond length is 0.93 Å. In the nineteenth C site, C(29) is bonded in a single-bond geometry to one C(27), one C(30), and one H(18) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-H(18) bond length is 0.93 Å. In the twentieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one N(2), and one H(19) atom. The C(30)-N(2) bond length is 1.32 Å. The C(30)-H(19) bond length is 0.93 Å. In the twenty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(2), and one H(20) atom. The C(31)-N(2) bond length is 1.34 Å. The C(31)-H(20) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(3), one C(19), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(30), and one C(31) atom. There are eleven inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(11,12) is bonded in a single-bond geometry to one C(24) atom. In the seventh H site, H(15,16) is bonded in a single-bond geometry to one C(26) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(31) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(2), and one C(6) atom. In the fourth O site, O(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(7) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(7) atom. In the seventh O site, O(8) is bonded in a water-like geometry to one C(11) and one C(8) atom. In the eighth O site, O(9) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(3), and one C(12) atom. In the ninth O site, O(10) is bonded in an L-shaped geometry to one Zn(3) and one C(12) atom. In the tenth O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(13) atom. In the eleventh O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(13) atom. In the twelfth O site, O(14) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(18) atom. In the thirteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(18) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)o1 ,2 c1cc(CCCc2ccncc2)ccn1. Metal clusters: 2 O=[C]O[Zn]1O[C]O[Zn]23(O[C]O[Zn](O[C]O2)O[C]O3)O[C]O1. RCSR code: hcb. The MOF has largest included sphere 5.52 A, density 1.35 g/cm3, surface area 3856.59 m2/g, accessible volume 0.35 cm3/g

XAKZUF_clean

Mn3C25N8H15O9(CH)13(CH3)3CH2 is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eighty 02329_fluka molecules, sixteen 02329_fluka molecules, forty-eight 02329_fluka molecules, thirty-two isobutylene molecules, and eight Mn3C25N8H15O9 clusters. In each Mn3C25N8H15O9 cluster, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(7), one O(1), one O(3), and one O(8) atom. The Mn(1)-N(1) bond length is 1.94 Å. The Mn(1)-N(7) bond length is 2.26 Å. The Mn(1)-O(1) bond length is 1.86 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded in a distorted octahedral geometry to one N(2), one N(3), one N(5), one O(2), one O(4), and one O(6) atom. The Mn(2)-N(2) bond length is 2.26 Å. The Mn(2)-N(3) bond length is 1.94 Å. The Mn(2)-N(5) bond length is 2.29 Å. The Mn(2)-O(2) bond length is 1.97 Å. The Mn(2)-O(4) bond length is 1.86 Å. The Mn(2)-O(6) bond length is 1.94 Å. In the third Mn site, Mn(3) is bonded in a distorted octahedral geometry to one N(4), one N(6), one N(8), one O(5), one O(7), and one O(9) atom. The Mn(3)-N(4) bond length is 2.25 Å. The Mn(3)-N(6) bond length is 1.95 Å. The Mn(3)-N(8) bond length is 2.27 Å. The Mn(3)-O(5) bond length is 1.99 Å. The Mn(3)-O(7) bond length is 1.85 Å. The Mn(3)-O(9) bond length is 1.94 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one O(1) atom. The C(1)-C(6) bond length is 1.42 Å. The C(1)-O(1) bond length is 1.30 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.95 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(4) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(4) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.46 Å. In the sixth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one O(2) atom. The C(7)-N(1) bond length is 1.32 Å. The C(7)-O(2) bond length is 1.29 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one O(3) atom. The C(8)-C(9) bond length is 1.51 Å. The C(8)-N(2) bond length is 1.29 Å. The C(8)-O(3) bond length is 1.30 Å. In the eighth C site, C(9) is bonded in a water-like geometry to one C(8), one H(5), and one H(6) atom. The C(9)-H(5) bond length is 0.99 Å. The C(9)-H(6) bond length is 0.99 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(16), and one O(4) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(16) bond length is 1.39 Å. The C(11)-O(4) bond length is 1.33 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(10) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(10) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(11) atom. The C(13)-H(11) bond length is 0.95 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(13) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(13) bond length is 0.95 Å. In the thirteenth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(17) atom. The C(16)-C(17) bond length is 1.47 Å. In the fourteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(3), and one O(5) atom. The C(17)-N(3) bond length is 1.33 Å. The C(17)-O(5) bond length is 1.28 Å. In the fifteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(19), one N(4), and one O(6) atom. The C(18)-C(19) bond length is 1.50 Å. The C(18)-N(4) bond length is 1.29 Å. The C(18)-O(6) bond length is 1.31 Å. In the sixteenth C site, C(19) is bonded in a water-like geometry to one C(18) and two equivalent H(14,15) atoms. Both C(19)-H(14,15) bond lengths are 0.99 Å. In the seventeenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(19) atom. The C(21)-N(5) bond length is 1.32 Å. The C(21)-H(19) bond length is 0.95 Å. In the eighteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(22) atom. The C(25)-N(5) bond length is 1.27 Å. The C(25)-H(22) bond length is 0.95 Å. In the nineteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(32) and one O(7) atom. The C(27)-C(32) bond length is 1.42 Å. The C(27)-O(7) bond length is 1.33 Å. In the twentieth C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(28) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(28) bond length is 0.95 Å. In the twenty-first C site, C(32) is bonded in a trigonal planar geometry to one C(27), one C(31), and one C(33) atom. The C(32)-C(33) bond length is 1.46 Å. In the twenty-second C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(34) atom. The C(37)-N(8) bond length is 1.32 Å. The C(37)-H(34) bond length is 0.95 Å. In the twenty-third C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(37) atom. The C(41)-N(8) bond length is 1.35 Å. The C(41)-H(37) bond length is 0.95 Å. In the twenty-fourth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(6), and one O(8) atom. The C(33)-N(6) bond length is 1.33 Å. The C(33)-O(8) bond length is 1.29 Å. In the twenty-fifth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(7) and one O(9) atom. The C(34)-N(7) bond length is 1.30 Å. The C(34)-O(9) bond length is 1.30 Å. There are eight inequivalent N sites. In the first N site, N(6) is bonded in a distorted trigonal planar geometry to one Mn(3), one C(33), and one N(7) atom. The N(6)-N(7) bond length is 1.41 Å. In the second N site, N(7) is bonded in a 3-coordinate geometry to one Mn(1), one C(34), and one N(6) atom. In the third N site, N(8) is bonded in a trigonal planar geometry to one Mn(3), one C(37), and one C(41) atom. In the fourth N site, N(1) is bonded in a 3-coordinate geometry to one Mn(1), one C(7), and one N(2) atom. The N(1)-N(2) bond length is 1.43 Å. In the fifth N site, N(2) is bonded in a 3-coordinate geometry to one Mn(2), one C(8), and one N(1) atom. In the sixth N site, N(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one C(17), and one N(4) atom. The N(3)-N(4) bond length is 1.41 Å. In the seventh N site, N(4) is bonded in a 3-coordinate geometry to one Mn(3), one C(18), and one N(3) atom. In the eighth N site, N(5) is bonded in a trigonal planar geometry to one Mn(2), one C(21), and one C(25) atom. There are fourteen inequivalent H sites. In the first H site, H(14,15) is bonded in a single-bond geometry to one C(19) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(28) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(22) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(34) is bonded in a single-bond geometry to one C(37) atom. In the fourteenth H site, H(37) is bonded in a single-bond geometry to one C(41) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(11) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(17) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(18) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(27) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(33) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(34) atom. Linkers: 48 CCC(=O)[N][N]C(=O)c1ccccc1[O] ,16 c1cc(CCc2ccncc2)ccn1. Metal clusters: 48 [Mn]. The MOF has largest included sphere 12.15 A, density 0.89 g/cm3, surface area 4679.84 m2/g, accessible volume 0.64 cm3/g

UJUPUM_clean

Zn7H36(CN2)24 crystallizes in the cubic I-43d space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Zn(1)-N(1) bond lengths are 1.97 Å. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to three equivalent N(2) atoms. All Zn(2)-N(2) bond lengths are 2.00 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.35 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1) and three equivalent H(1,2,3) atoms. All C(2)-H(1,2,3) bond lengths are 0.96 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one N(3) atom. The N(1)-N(3) bond length is 1.37 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(1), and one N(4) atom. The N(2)-N(4) bond length is 1.30 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one N(1) and one N(4) atom. The N(3)-N(4) bond length is 1.29 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(2) and one N(3) atom. H(1,2,3) is bonded in a single-bond geometry to one C(2) atom. Linkers: 46 CC1=NN=N[N]1 ,2 CC1=N[N]N=N1. Metal clusters: 28 [Zn]. The MOF has largest included sphere 6.78 A, density 0.86 g/cm3, surface area 4371.70 m2/g, accessible volume 0.80 cm3/g

IDUTUW_clean

CsCdCO3Br2 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent Br(1), and four equivalent Br(2) atoms. The Cs(1)-O(2) bond length is 3.25 Å. There are a spread of Cs(1)-Br(1) bond distances ranging from 3.61-3.94 Å. There are two shorter (3.79 Å) and two longer (3.90 Å) Cs(1)-Br(2) bond lengths. Cd(1) is bonded to one O(2), two equivalent O(1), one Br(1), and two equivalent Br(2) atoms to form corner-sharing CdBr3O3 octahedra. The corner-sharing octahedral tilt angles are 72°. The Cd(1)-O(2) bond length is 2.40 Å. Both Cd(1)-O(1) bond lengths are 2.32 Å. The Cd(1)-Br(1) bond length is 2.63 Å. Both Cd(1)-Br(2) bond lengths are 2.73 Å. C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. Both C(1)-O(1) bond lengths are 1.25 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cs(1) and one Cd(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Cd(1) atom. In the second Br site, Br(2) is bonded in a distorted water-like geometry to four equivalent Cs(1) and two equivalent Cd(1) atoms. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 8 [Cs] ,8 [Cd]. The MOF has largest included sphere 4.96 A, density 3.26 g/cm3, surface area 2137.82 m2/g, accessible volume 0.11 cm3/g

REGMUN_clean

CoC28N7H26O4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one N(1), one N(10), one N(4), one N(6), one O(5), and one O(7) atom. The Co(1)-N(1) bond length is 2.05 Å. The Co(1)-N(10) bond length is 2.09 Å. The Co(1)-N(4) bond length is 2.14 Å. The Co(1)-N(6) bond length is 2.12 Å. The Co(1)-O(5) bond length is 2.14 Å. The Co(1)-O(7) bond length is 2.21 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to one N(12), one N(14), one N(2), one N(8), one O(1), and one O(3) atom. The Co(2)-N(12) bond length is 2.15 Å. The Co(2)-N(14) bond length is 2.13 Å. The Co(2)-N(2) bond length is 2.03 Å. The Co(2)-N(8) bond length is 2.05 Å. The Co(2)-O(1) bond length is 2.21 Å. The Co(2)-O(3) bond length is 2.18 Å. There are fifty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(1)-C(5) 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 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(3)-C(10) bond length is 1.52 Å. The C(3)-O(5) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(4)-C(14) bond length is 1.52 Å. The C(4)-O(7) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(1), one C(6), and one N(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(2) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(1) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(1) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.50 Å. The C(7)-C(8) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(8)-H(2) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one N(2) atom. The C(9)-N(2) bond length is 1.32 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(3), and one N(1) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-N(1) bond length is 1.34 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(3) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-H(3) bond length is 0.95 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(7) atom. The C(12)-C(13) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(4) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(4) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(4), and one N(1) atom. The C(14)-N(1) bond length is 1.34 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(21) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(20) bond length is 1.40 Å. The C(15)-C(21) bond length is 1.51 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(25) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(25) bond length is 1.51 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(26) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(26) bond length is 1.52 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(30) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(30) bond length is 1.50 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(31) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(31) bond length is 1.52 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(35) atom. The C(20)-C(35) bond length is 1.53 Å. In the twenty-first C site, C(21) is bonded in a 3-coordinate geometry to one C(15); one N(3); and two equivalent H(5,6) atoms. The C(21)-N(3) bond length is 1.49 Å. Both C(21)-H(5,6) bond lengths are 0.99 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(7) atom. The C(22)-N(3) bond length is 1.33 Å. The C(22)-N(4) bond length is 1.32 Å. The C(22)-H(7) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(24), one N(4), and one H(8) atom. The C(23)-C(24) bond length is 1.36 Å. The C(23)-N(4) bond length is 1.37 Å. The C(23)-H(8) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(3), and one H(9) atom. The C(24)-N(3) bond length is 1.37 Å. The C(24)-H(9) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(16) and three equivalent H(10,11,12) atoms. All C(25)-H(10,11,12) bond lengths are 0.98 Å. In the twenty-sixth C site, C(26) is bonded in a 3-coordinate geometry to one C(17); one N(5); and two equivalent H(13,14) atoms. The C(26)-N(5) bond length is 1.47 Å. Both C(26)-H(13,14) bond lengths are 0.99 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(15) atom. The C(27)-N(5) bond length is 1.34 Å. The C(27)-N(6) bond length is 1.32 Å. The C(27)-H(15) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a 3-coordinate geometry to one C(29), one N(6), and one H(16) atom. The C(28)-C(29) bond length is 1.36 Å. The C(28)-N(6) bond length is 1.38 Å. The C(28)-H(16) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(5), and one H(17) atom. The C(29)-N(5) bond length is 1.37 Å. The C(29)-H(17) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a trigonal non-coplanar geometry to one C(18), one H(18), one H(19), and one H(20) atom. The C(30)-H(18) bond length is 0.98 Å. The C(30)-H(19) bond length is 0.98 Å. The C(30)-H(20) bond length is 0.98 Å. In the thirty-first C site, C(31) is bonded in a 3-coordinate geometry to one C(19); one N(7); and two equivalent H(21,22) atoms. The C(31)-N(7) bond length is 1.47 Å. Both C(31)-H(21,22) bond lengths are 0.99 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(23) atom. The C(32)-N(7) bond length is 1.34 Å. The C(32)-N(8) bond length is 1.30 Å. The C(32)-H(23) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(24) atom. The C(33)-N(8) bond length is 1.37 Å. The C(33)-H(24) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(25) atom. The C(34)-N(7) bond length is 1.36 Å. The C(34)-H(25) bond length is 0.95 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal non-coplanar geometry to one C(20); one H(28); and two equivalent H(26,27) atoms. The C(35)-H(28) bond length is 0.98 Å. Both C(35)-H(26,27) bond lengths are 0.98 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(37), one C(41), and one C(42) atom. The C(36)-C(37) bond length is 1.41 Å. The C(36)-C(41) bond length is 1.40 Å. The C(36)-C(42) bond length is 1.50 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(46) atom. The C(37)-C(38) bond length is 1.40 Å. The C(37)-C(46) bond length is 1.51 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(47) atom. The C(38)-C(39) bond length is 1.40 Å. The C(38)-C(47) bond length is 1.52 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(51) atom. The C(39)-C(40) bond length is 1.41 Å. The C(39)-C(51) bond length is 1.52 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(52) atom. The C(40)-C(41) bond length is 1.40 Å. The C(40)-C(52) bond length is 1.50 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(36), one C(40), and one C(56) atom. The C(41)-C(56) bond length is 1.51 Å. In the forty-second C site, C(42) is bonded in a 3-coordinate geometry to one C(36); one N(9); and two equivalent H(29,30) atoms. The C(42)-N(9) bond length is 1.48 Å. Both C(42)-H(29,30) bond lengths are 0.99 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one N(10), one N(9), and one H(31) atom. The C(43)-N(10) bond length is 1.32 Å. The C(43)-N(9) bond length is 1.34 Å. The C(43)-H(31) bond length is 0.95 Å. In the forty-fourth C site, C(44) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(32) atom. The C(44)-N(10) bond length is 1.37 Å. The C(44)-H(32) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(33) atom. The C(45)-N(9) bond length is 1.37 Å. The C(45)-H(33) bond length is 0.95 Å. In the forty-sixth C site, C(46) is bonded in a trigonal non-coplanar geometry to one C(37); one H(34); and two equivalent H(35,36) atoms. The C(46)-H(34) bond length is 0.98 Å. Both C(46)-H(35,36) bond lengths are 0.98 Å. In the forty-seventh C site, C(47) is bonded in a 3-coordinate geometry to one C(38); one N(11); and two equivalent H(37,38) atoms. The C(47)-N(11) bond length is 1.48 Å. Both C(47)-H(37,38) bond lengths are 0.99 Å. In the forty-eighth C site, C(48) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(39) atom. The C(48)-N(11) bond length is 1.33 Å. The C(48)-N(12) bond length is 1.33 Å. The C(48)-H(39) bond length is 0.95 Å. In the forty-ninth C site, C(49) is bonded in a distorted trigonal planar geometry to one C(50), one N(12), and one H(40) atom. The C(49)-C(50) bond length is 1.34 Å. The C(49)-N(12) bond length is 1.36 Å. The C(49)-H(40) bond length is 0.95 Å. In the fiftieth C site, C(50) is bonded in a distorted bent 120 degrees geometry to one C(49), one N(11), and one H(41) atom. The C(50)-N(11) bond length is 1.37 Å. The C(50)-H(41) bond length is 0.95 Å. In the fifty-first C site, C(51) is bonded in a trigonal non-coplanar geometry to one C(39) and three equivalent H(42,43,44) atoms. All C(51)-H(42,43,44) bond lengths are 0.98 Å. In the fifty-second C site, C(52) is bonded in a 3-coordinate geometry to one C(40); one N(13); and two equivalent H(45,46) atoms. The C(52)-N(13) bond length is 1.47 Å. Both C(52)-H(45,46) bond lengths are 0.99 Å. In the fifty-third C site, C(53) is bonded in a trigonal planar geometry to one N(13), one N(14), and one H(47) atom. The C(53)-N(13) bond length is 1.33 Å. The C(53)-N(14) bond length is 1.33 Å. The C(53)-H(47) bond length is 0.95 Å. In the fifty-fourth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one N(14) and one H(48) atom. The C(54)-N(14) bond length is 1.36 Å. The C(54)-H(48) bond length is 0.95 Å. In the fifty-fifth C site, C(55) is bonded in a distorted bent 120 degrees geometry to one N(13) and one H(49) atom. The C(55)-N(13) bond length is 1.37 Å. The C(55)-H(49) bond length is 0.95 Å. In the fifty-sixth C site, C(56) is bonded in a trigonal non-coplanar geometry to one C(41); one H(51); and two equivalent H(50,52) atoms. The C(56)-H(51) bond length is 0.98 Å. Both C(56)-H(50,52) bond lengths are 0.98 Å. There are fourteen inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(10), and one C(14) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(5), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(21), one C(22), and one C(24) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Co(1), one C(22), and one C(23) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(26), one C(27), and one C(29) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(27), and one C(28) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(31), one C(32), and one C(34) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Co(2), one C(32), and one C(33) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one C(42), one C(43), and one C(45) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Co(1), one C(43), and one C(44) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one C(47), one C(48), and one C(50) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Co(2), one C(48), and one C(49) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one C(52), one C(53), and one C(55) atom. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one Co(2), one C(53), and one C(54) atom. There are thirty-nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(21) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(10,11,12) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(13,14) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(28) 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(18) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the seventeenth H site, H(21,22) is bonded in a single-bond geometry to one C(31) atom. In the eighteenth H site, H(23) is bonded in a single-bond geometry to one C(32) atom. In the nineteenth H site, H(24) is bonded in a single-bond geometry to one C(33) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(34) atom. In the twenty-first H site, H(26,27) is bonded in a single-bond geometry to one C(35) atom. In the twenty-second H site, H(28) is bonded in a single-bond geometry to one C(35) atom. In the twenty-third H site, H(29,30) is bonded in a single-bond geometry to one C(42) atom. In the twenty-fourth H site, H(31) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fifth H site, H(32) is bonded in a single-bond geometry to one C(44) atom. In the twenty-sixth H site, H(33) is bonded in a single-bond geometry to one C(45) atom. In the twenty-seventh H site, H(34) is bonded in a single-bond geometry to one C(46) atom. In the twenty-eighth H site, H(35,36) is bonded in a single-bond geometry to one C(46) atom. In the twenty-ninth H site, H(37,38) is bonded in a single-bond geometry to one C(47) atom. In the thirtieth H site, H(39) is bonded in a single-bond geometry to one C(48) atom. In the thirty-first H site, H(40) is bonded in a single-bond geometry to one C(49) atom. In the thirty-second H site, H(41) is bonded in a single-bond geometry to one C(50) atom. In the thirty-third H site, H(42,43,44) is bonded in a single-bond geometry to one C(51) atom. In the thirty-fourth H site, H(45,46) is bonded in a single-bond geometry to one C(52) atom. In the thirty-fifth H site, H(47) is bonded in a single-bond geometry to one C(53) atom. In the thirty-sixth H site, H(48) is bonded in a single-bond geometry to one C(54) atom. In the thirty-seventh H site, H(49) is bonded in a single-bond geometry to one C(55) atom. In the thirty-eighth H site, H(50,52) is bonded in a single-bond geometry to one C(56) atom. In the thirty-ninth H site, H(51) is bonded in a single-bond geometry to one C(56) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to 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 single-bond geometry to one C(4) atom. Linkers: 8 Cc1c(Cn2ccnc2)c(C)c(Cn2ccnc2)c(C)c1Cn1ccnc1 ,4 [O]C(=O)c1cc(-c2cc(C([O])=O)nc(C([O])=O)c2)cc(C([O])=O)n1. Metal clusters: 8 [Co]. The MOF has largest included sphere 5.54 A, density 1.21 g/cm3, surface area 4553.83 m2/g, accessible volume 0.31 cm3/g

PIGXUZ_clean

Co2C22H13(NO2)5(C3H2)2(CH)6 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules; eight 2,3-dimethyl-1,3-butadiene molecules; and four Co2C22H13(NO2)5 clusters. In each Co2C22H13(NO2)5 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(2), one O(2), one O(5), one O(9), and two equivalent O(1) atoms to form CoNO5 octahedra that share corners with two equivalent Co(2)NO3 tetrahedra and an edgeedge with one Co(1)NO5 octahedra. The Co(1)-N(2) bond length is 2.11 Å. The Co(1)-O(2) bond length is 2.12 Å. The Co(1)-O(5) bond length is 2.18 Å. The Co(1)-O(9) bond length is 2.10 Å. There is one shorter (2.07 Å) and one longer (2.11 Å) Co(1)-O(1) bond length. In the second Co site, Co(2) is bonded to one N(1), one O(1), one O(4), and one O(8) atom to form corner-sharing CoNO3 tetrahedra. The corner-sharing octahedral tilt angles range from 45-80°. The Co(2)-N(1) bond length is 2.03 Å. The Co(2)-O(1) bond length is 1.94 Å. The Co(2)-O(4) bond length is 1.96 Å. The Co(2)-O(8) bond length is 1.96 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(8)-N(2) bond length is 1.33 Å. The C(8)-H(6) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(9)-N(2) bond length is 1.35 Å. The C(9)-H(7) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(2), and one O(3) atom. The C(11)-C(12) bond length is 1.51 Å. The C(11)-O(2) bond length is 1.27 Å. The C(11)-O(3) bond length is 1.25 Å. In the sixth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(17) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(17) bond length is 1.41 Å. In the seventh C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(13)-H(9) bond length is 0.93 Å. In the eighth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(12) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(12), one C(16), and one N(3) atom. The C(17)-N(3) bond length is 1.41 Å. In the tenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(3) and one O(7) atom. The C(18)-N(3) bond length is 1.33 Å. The C(18)-O(7) bond length is 1.22 Å. In the eleventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(4) and one O(6) atom. The C(19)-N(4) bond length is 1.35 Å. The C(19)-O(6) bond length is 1.22 Å. In the twelfth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one C(25), and one N(4) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(25) bond length is 1.41 Å. The C(20)-N(4) bond length is 1.40 Å. In the thirteenth C site, C(21) is bonded in a 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 fourteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-H(16) bond length is 0.93 Å. In the fifteenth C site, C(25) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(26) atom. The C(25)-C(26) bond length is 1.50 Å. In the sixteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(4), and one O(5) atom. The C(26)-O(4) bond length is 1.28 Å. The C(26)-O(5) bond length is 1.26 Å. In the seventeenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(8), and one O(9) atom. The C(27)-C(28) bond length is 1.49 Å. The C(27)-O(8) bond length is 1.28 Å. The C(27)-O(9) bond length is 1.24 Å. In the eighteenth 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 nineteenth 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 twentieth C site, C(32) is bonded in a distorted single-bond geometry to one C(33) and one H(20) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(33) is bonded in a distorted trigonal planar geometry to one C(28), one C(32), and one N(5) atom. The C(33)-N(5) bond length is 1.40 Å. In the twenty-second C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(5) and one O(10) atom. The C(34)-N(5) bond length is 1.34 Å. The C(34)-O(10) bond length is 1.22 Å. There are five inequivalent N sites. In the first N site, N(3) is bonded in a distorted trigonal planar geometry to one C(17), one C(18), and one H(21) atom. The N(3)-H(21) bond length is 0.86 Å. In the second N site, N(4) is bonded in a trigonal planar geometry to one C(19), one C(20), and one H(22) atom. The N(4)-H(22) bond length is 0.86 Å. In the third N site, N(1) is bonded in a trigonal planar geometry to one Co(2), one C(1), and one C(5) atom. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(8), and one C(9) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one C(33), one C(34), and one H(23) atom. The N(5)-H(23) bond length is 0.86 Å. There are thirteen 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(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(9) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one N(3) atom. In the twelfth H site, H(22) is bonded in a single-bond geometry to one N(4) atom. In the thirteenth H site, H(23) is bonded in a single-bond geometry to one N(5) atom. There are ten inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(11) atom. In the second O site, O(3) is bonded in a single-bond geometry to one C(11) atom. In the third O site, O(1) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(1) atoms. In the fourth O site, O(6) is bonded in a single-bond geometry to one C(19) atom. In the fifth O site, O(7) is bonded in a single-bond geometry to one C(18) atom. In the sixth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one C(27) atom. In the seventh O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(27) atom. In the eighth O site, O(10) is bonded in a single-bond geometry to one C(34) atom. In the ninth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(2) and one C(26) atom. In the tenth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one C(26) atom. Linkers: 4 c1cc(-c2ccncc2)ccn1 ,6 [O]C(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C([O])=O ,2 [O]C(=O)c1[c][c]ccc1NC(=O)C(=O)Nc1ccccc1C([O])=O. Metal clusters: 2 O=[C]O[Co@]12O[C]O[Co](O[C]O1)O[Co@@]1(O[C]=O)O[C]O[Co](O[C]O1)O2. The MOF has largest included sphere 4.57 A, density 1.41 g/cm3, surface area 4335.26 m2/g, accessible volume 0.24 cm3/g

AYUPOZ_clean

Ni2S(OF)4 crystallizes in the tetragonal P4_1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiOF4 square pyramids that share a cornercorner with one S(1)O4 tetrahedra and edges with two equivalent Ni(1)OF4 square pyramids. The Ni(1)-O(1) bond length is 2.06 Å. Both Ni(1)-F(1) bond lengths are 2.03 Å. There is one shorter (2.03 Å) and one longer (2.04 Å) Ni(1)-F(2) bond length. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), two equivalent F(3), and two equivalent F(4) atoms to form NiO2F4 octahedra that share corners with two equivalent S(1)O4 tetrahedra and edges with two equivalent Ni(2)O2F4 octahedra. The Ni(2)-O(2) bond length is 2.04 Å. The Ni(2)-O(3) bond length is 2.10 Å. There is one shorter (1.99 Å) and one longer (2.02 Å) Ni(2)-F(3) bond length. Both Ni(2)-F(4) bond lengths are 2.03 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ni(2)O2F4 octahedra and a cornercorner with one Ni(1)OF4 square pyramid. The corner-sharing octahedral tilt angles are 48°. The S(1)-O(1) bond length is 1.48 Å. The S(1)-O(2) bond length is 1.49 Å. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(4) bond length is 1.46 Å. There are four 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 S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in an L-shaped geometry to two equivalent Ni(2) atoms. In the fourth F site, F(4) is bonded in an L-shaped geometry to two equivalent Ni(2) atoms. Linkers: 4 [O]S([O])(=O)=O. Metal clusters: 8 [Ni]. The MOF has largest included sphere 4.02 A, density 1.83 g/cm3, surface area 2851.76 m2/g, accessible volume 0.22 cm3/g

AJAYIT_clean

Er2Cu3C24H30(NO4)6 crystallizes in the trigonal P3c1 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(5), and three equivalent O(8) atoms. All Er(1)-O(1) bond lengths are 2.33 Å. All Er(1)-O(5) bond lengths are 2.63 Å. All Er(1)-O(8) bond lengths are 2.25 Å. In the second Er site, Er(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(7) atoms. All Er(2)-O(3) bond lengths are 2.35 Å. All Er(2)-O(7) bond lengths are 2.30 Å. Cu(1) is bonded in a distorted octahedral geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 1.98 Å. The Cu(1)-N(2) bond length is 2.01 Å. The Cu(1)-O(1) bond length is 2.40 Å. The Cu(1)-O(2) bond length is 1.97 Å. The Cu(1)-O(3) bond length is 2.44 Å. The Cu(1)-O(4) bond length is 1.93 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(8) atom. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(8) bond length is 1.20 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(7) atom. The C(2)-O(4) bond length is 1.26 Å. The C(2)-O(7) bond length is 1.27 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one H(3), and one H(4) atom. The C(3)-N(1) bond length is 1.37 Å. The C(3)-H(3) bond length is 0.97 Å. The C(3)-H(4) bond length is 0.97 Å. In the fourth C site, C(4) is bonded in a 2-coordinate geometry to one N(2) and two equivalent H(5,6) atoms. The C(4)-N(2) bond length is 1.60 Å. Both C(4)-H(5,6) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one N(1), one H(7), and one H(8) atom. The C(5)-N(1) bond length is 1.46 Å. The C(5)-H(7) bond length is 0.97 Å. The C(5)-H(8) bond length is 0.97 Å. In the sixth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(9,10) atoms. The C(6)-N(2) bond length is 1.49 Å. Both C(6)-H(9,10) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(5) atom. The C(7)-O(1) bond length is 1.23 Å. The C(7)-O(5) bond length is 1.31 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(6) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(6) bond length is 1.17 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cu(1), one C(3), one C(5), and one H(1) atom to form distorted corner-sharing NCuHC2 tetrahedra. The N(1)-H(1) bond length is 0.91 Å. In the second N site, N(2) is bonded to one Cu(1), one C(4), one C(6), and one H(2) atom to form distorted corner-sharing NCuHC2 tetrahedra. The N(2)-H(2) bond length is 0.91 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(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(3) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(9,10) 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 distorted single-bond geometry to one Er(1), one Cu(1), and one C(7) 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 distorted single-bond geometry to one Er(2), one Cu(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(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Er(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Er(2) and one C(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Er(1) and one C(1) atom. Linkers: 12 [O]C(=O)CNCC([O])=O. Metal clusters: 4 [Er] ,6 [Cu]. The MOF has largest included sphere 7.13 A, density 1.98 g/cm3, surface area 2609.09 m2/g, accessible volume 0.20 cm3/g

LUPHIN_clean

Fe4P4N(O8F)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(2), one O(3), one O(4), one F(1), and one F(2) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(2)O4F square pyramid, a cornercorner with one Fe(4)O4F square pyramid, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)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 2.00 Å. The Fe(1)-O(4) bond length is 2.01 Å. The Fe(1)-F(1) bond length is 1.99 Å. The Fe(1)-F(2) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), one O(7), one O(8), and one F(1) atom to form FeO4F square pyramids that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Fe(2)-O(5) bond length is 1.93 Å. The Fe(2)-O(6) bond length is 1.98 Å. The Fe(2)-O(7) bond length is 1.98 Å. The Fe(2)-O(8) bond length is 1.99 Å. The Fe(2)-F(1) bond length is 2.01 Å. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(12), and one O(9) atom. The Fe(3)-O(10) bond length is 1.93 Å. The Fe(3)-O(11) bond length is 1.95 Å. The Fe(3)-O(12) bond length is 1.96 Å. The Fe(3)-O(9) bond length is 1.93 Å. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(14), one O(15), one O(16), and one F(2) atom to form FeO4F square pyramids that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The Fe(4)-O(13) bond length is 1.95 Å. The Fe(4)-O(14) bond length is 1.95 Å. The Fe(4)-O(15) bond length is 1.96 Å. The Fe(4)-O(16) bond length is 2.01 Å. The Fe(4)-F(2) bond length is 1.99 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one N(1), one O(10), one O(14), one O(5), and one O(6) atom. The P(1)-N(1) bond length is 1.19 Å. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(14) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(15), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra, a cornercorner with one Fe(2)O4F square pyramid, and a cornercorner with one Fe(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 40-52°. The P(2)-O(15) bond length is 1.53 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(1), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one Fe(2)O4F square pyramid, and a cornercorner with one Fe(4)O4F square pyramid. The corner-sharing octahedral tilt angles are 51°. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(11), one O(16), one O(3), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O4F2 octahedra and a cornercorner with one Fe(4)O4F square pyramid. The corner-sharing octahedral tilt angles are 54°. The P(4)-O(11) bond length is 1.53 Å. The P(4)-O(16) bond length is 1.53 Å. The P(4)-O(3) bond length is 1.55 Å. The P(4)-O(9) bond length is 1.51 Å. N(1) is bonded in a distorted L-shaped geometry to one P(1), one O(10), and one O(5) atom. The N(1)-O(10) bond length is 1.75 Å. The N(1)-O(5) bond length is 0.84 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(2), one P(1), and one N(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(3), one P(1), and one N(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one P(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(4) atom. Linkers: 2 [O].[O].[O]N([O])[P] ,2 [O].[O].[O].[O][N][P]. Metal clusters: 16 [Fe]. The MOF has largest included sphere 5.13 A, density 2.12 g/cm3, surface area 2137.38 m2/g, accessible volume 0.23 cm3/g

VAFWAB_clean

Zn3P4(HO3)4 crystallizes in the monoclinic P2_1/c space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(14), one O(18), and one O(4) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(5)HO3 tetrahedra, and a cornercorner with one P(6)HO3 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(14) bond length is 1.94 Å. The Zn(1)-O(18) bond length is 1.92 Å. The Zn(1)-O(4) bond length is 1.91 Å. In the second Zn site, Zn(2) is bonded to one O(10), one O(2), one O(24), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, a cornercorner with one P(4)HO3 tetrahedra, and a cornercorner with one P(8)HO3 tetrahedra. The Zn(2)-O(10) bond length is 1.94 Å. The Zn(2)-O(2) bond length is 1.95 Å. The Zn(2)-O(24) bond length is 1.96 Å. The Zn(2)-O(7) bond length is 1.89 Å. In the third Zn site, Zn(3) is bonded to one O(12), one O(20), one O(6), 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, a cornercorner with one P(4)HO3 tetrahedra, and a cornercorner with one P(7)HO3 tetrahedra. The Zn(3)-O(12) bond length is 1.91 Å. The Zn(3)-O(20) bond length is 1.94 Å. The Zn(3)-O(6) bond length is 1.93 Å. The Zn(3)-O(9) bond length is 1.94 Å. In the fourth Zn site, Zn(4) is bonded to one O(13), one O(16), one O(19), and one O(5) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(5)HO3 tetrahedra, a cornercorner with one P(6)HO3 tetrahedra, and a cornercorner with one P(7)HO3 tetrahedra. The Zn(4)-O(13) bond length is 1.91 Å. The Zn(4)-O(16) bond length is 1.92 Å. The Zn(4)-O(19) bond length is 1.94 Å. The Zn(4)-O(5) bond length is 1.95 Å. In the fifth Zn site, Zn(5) is bonded to one O(15), one O(17), one O(22), and one O(3) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(5)HO3 tetrahedra, a cornercorner with one P(6)HO3 tetrahedra, and a cornercorner with one P(8)HO3 tetrahedra. The Zn(5)-O(15) bond length is 1.96 Å. The Zn(5)-O(17) bond length is 1.92 Å. The Zn(5)-O(22) bond length is 1.90 Å. The Zn(5)-O(3) bond length is 1.94 Å. In the sixth Zn site, Zn(6) is bonded to one O(11), one O(21), one O(23), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one P(3)HO3 tetrahedra, a cornercorner with one P(4)HO3 tetrahedra, a cornercorner with one P(7)HO3 tetrahedra, and a cornercorner with one P(8)HO3 tetrahedra. The Zn(6)-O(11) bond length is 1.94 Å. The Zn(6)-O(21) bond length is 1.94 Å. The Zn(6)-O(23) bond length is 1.93 Å. The Zn(6)-O(8) bond length is 1.94 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(1)-H(1) bond length is 1.32 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.52 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(4)O4 tetrahedra. The P(2)-H(2) bond length is 1.32 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.51 Å. In the third P site, P(3) is bonded to one H(3), one O(7), one O(8), and one O(9) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(6)O4 tetrahedra. The P(3)-H(3) bond length is 1.32 Å. The P(3)-O(7) bond length is 1.50 Å. The P(3)-O(8) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.50 Å. In the fourth P site, P(4) is bonded to one H(4), one O(10), one O(11), and one O(12) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(6)O4 tetrahedra. The P(4)-H(4) bond length is 1.32 Å. The P(4)-O(10) bond length is 1.52 Å. The P(4)-O(11) bond length is 1.51 Å. The P(4)-O(12) bond length is 1.50 Å. In the fifth P site, P(5) is bonded to one H(5), one O(13), one O(14), and one O(15) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(5)-H(5) bond length is 1.32 Å. The P(5)-O(13) bond length is 1.50 Å. The P(5)-O(14) bond length is 1.53 Å. The P(5)-O(15) bond length is 1.51 Å. In the sixth P site, P(6) is bonded to one H(6), one O(16), one O(17), and one O(18) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(6)-H(6) bond length is 1.32 Å. The P(6)-O(16) bond length is 1.51 Å. The P(6)-O(17) bond length is 1.51 Å. The P(6)-O(18) bond length is 1.51 Å. In the seventh P site, P(7) is bonded to one H(7), one O(19), one O(20), and one O(21) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and a cornercorner with one Zn(6)O4 tetrahedra. The P(7)-H(7) bond length is 1.32 Å. The P(7)-O(19) bond length is 1.51 Å. The P(7)-O(20) bond length is 1.51 Å. The P(7)-O(21) bond length is 1.51 Å. In the eighth P site, P(8) is bonded to one H(8), one O(22), one O(23), and one O(24) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, and a cornercorner with one Zn(6)O4 tetrahedra. The P(8)-H(8) bond length is 1.32 Å. The P(8)-O(22) bond length is 1.51 Å. The P(8)-O(23) bond length is 1.51 Å. The P(8)-O(24) bond length is 1.52 Å. There are eight 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. In the third H site, H(3) is bonded in a single-bond geometry to one P(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one P(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one P(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one P(8) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(6) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(6) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Zn(4) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Zn(5) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one P(7) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(7) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Zn(6) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Zn(5) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Zn(6) and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(8) atom. Linkers: 32 [O][PH]([O])=O. Metal clusters: 24 [Zn]. The MOF has largest included sphere 5.23 A, density 1.69 g/cm3, surface area 3195.77 m2/g, accessible volume 0.36 cm3/g

MAPCIP_clean

Ga4P5O23 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(3), one O(5), one O(9), and two equivalent O(8) atoms to form GaO6 octahedra that share corners with two equivalent Ga(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. The Ga(1)-O(1) bond length is 1.93 Å. The Ga(1)-O(3) bond length is 1.91 Å. The Ga(1)-O(5) bond length is 1.89 Å. The Ga(1)-O(9) bond length is 1.92 Å. There is one shorter (2.14 Å) and one longer (2.15 Å) Ga(1)-O(8) bond length. In the second Ga site, Ga(2) is bonded to one O(11), one O(12), one O(2), one O(4), one O(7), and one O(8) atom to form GaO6 octahedra that share a cornercorner with one Ga(2)O6 octahedra, corners with two equivalent Ga(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Ga(2)-O(11) bond length is 1.95 Å. The Ga(2)-O(12) bond length is 1.94 Å. The Ga(2)-O(2) bond length is 1.97 Å. The Ga(2)-O(4) bond length is 1.96 Å. The Ga(2)-O(7) bond length is 1.94 Å. The Ga(2)-O(8) bond length is 2.12 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(11), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Ga(2)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(10) bond length is 1.52 Å. The P(1)-O(11) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O6 octahedra and corners with two equivalent Ga(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. 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(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.58 Å. In the third P site, P(3) is bonded to two equivalent O(7) and two equivalent O(9) atoms to form PO4 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra and corners with two equivalent Ga(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. Both P(3)-O(7) bond lengths are 1.53 Å. Both P(3)-O(9) bond lengths are 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to two equivalent Ga(2) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the seventh O site, O(6) is bonded in a single-bond geometry to one P(2) atom. In the eighth O site, O(7) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ga(2) and two equivalent Ga(1) atoms. In the tenth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the eleventh O site, O(10) is bonded in a single-bond geometry to one P(1) atom. In the twelfth O site, O(11) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. Linkers: 40 [O]P([O])([O])=O. Metal clusters: 32 [Ga]. The MOF has largest included sphere 9.54 A, density 1.58 g/cm3, surface area 2138.99 m2/g, accessible volume 0.37 cm3/g

CUWROC_clean

CuH4(C2N)2(C4H3)2 is Indium-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of thirty-two isobutylene molecules and sixteen CuH4(C2N)2 clusters. In each CuH4(C2N)2 cluster, Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Cu(1)-N(1) bond lengths are 1.87 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) 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(4) is bonded in a single-bond geometry to one C(5) atom. Linkers: 12 C(=C/c1ccncc1)\c1ccncc1. Metal clusters: 16 [Cu]. The MOF has largest included sphere 4.64 A, density 1.07 g/cm3, surface area 4644.12 m2/g, accessible volume 0.48 cm3/g

UXOZIS02_clean

CuH8(C2N)4 is alpha Po structured and crystallizes in the tetragonal P4/nbm space group. The structure is zero-dimensional and consists of two CuH8(C2N)4 clusters. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.05 Å. 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. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 4 c1cnccn1. Metal clusters: 2 [Cu]. The MOF has largest included sphere 5.15 A, density 0.96 g/cm3, surface area 4600.26 m2/g, accessible volume 0.65 cm3/g

CUQKOQ_clean

UC5P2H4O6CH crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of eight 02329_fluka molecules inside a UC5P2H4O6 framework. In the UC5P2H4O6 framework, there are two inequivalent U sites. In the first U site, U(1) is bonded in a rectangular see-saw-like geometry to one O(11), one O(3), one O(4), and one O(7) atom. The U(1)-O(11) bond length is 2.30 Å. The U(1)-O(3) bond length is 2.29 Å. The U(1)-O(4) bond length is 2.28 Å. The U(1)-O(7) bond length is 2.29 Å. In the second U site, U(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(2), one O(6), and one O(8) atom. The U(2)-O(10) bond length is 2.29 Å. The U(2)-O(2) bond length is 2.28 Å. The U(2)-O(6) bond length is 2.29 Å. The U(2)-O(8) bond length is 2.29 Å. There are ten 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 P(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.37 Å. The C(1)-P(1) bond length is 1.80 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(3) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(3) 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 C(4), and one P(2) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-P(2) bond length is 1.80 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(6) atom. The C(6)-H(6) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one P(3) atom. The C(7)-C(12) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.37 Å. The C(7)-P(3) bond length is 1.80 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(7) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(7) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one P(4) atom. The C(9)-C(10) bond length is 1.42 Å. The C(9)-P(4) bond length is 1.81 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(10)-H(8) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(7) and one H(10) atom. The C(12)-H(10) bond length is 0.93 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one C(1), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one C(3), one O(4), one O(5), and one O(6) atom. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded in a distorted tetrahedral geometry to one C(7), one O(7), one O(8), and one O(9) atom. The P(3)-O(7) bond length is 1.51 Å. The P(3)-O(8) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one C(9), one O(10), one O(11), and one O(12) atom. The P(4)-O(10) bond length is 1.51 Å. The P(4)-O(11) bond length is 1.52 Å. The P(4)-O(12) bond length is 1.52 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one 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 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(6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(12) 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 single-bond geometry to one U(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one U(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one U(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one P(2) and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one U(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one U(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one P(3) and one H(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one U(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one U(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(4) atom. Linkers: 8 [O]P([O])(=O)c1cccc(P([O])(=O)O)c1. Metal clusters: 8 [U]. The MOF has largest included sphere 5.93 A, density 1.76 g/cm3, surface area 2389.00 m2/g, accessible volume 0.30 cm3/g

AHUTIH01_clean

LaC5H4O8 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The La(1)-O(1) bond length is 2.51 Å. The La(1)-O(2) bond length is 2.56 Å. The La(1)-O(3) bond length is 2.66 Å. The La(1)-O(4) bond length is 2.59 Å. The La(1)-O(5) bond length is 2.49 Å. The La(1)-O(6) bond length is 2.49 Å. The La(1)-O(7) bond length is 2.55 Å. The La(1)-O(8) bond length is 2.60 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one H(3) and one O(3) atom. The C(2)-H(3) bond length is 0.98 Å. The C(2)-O(3) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one H(4) and one O(4) atom. The C(3)-H(4) bond length is 0.98 Å. The C(3)-O(4) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(4)-O(5) bond length is 1.25 Å. The C(4)-O(6) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(5)-O(7) bond length is 1.26 Å. The C(5)-O(8) bond length is 1.24 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.83 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. The H(2)-O(4) bond length is 0.79 Å. 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(3) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one La(1), one C(2), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one La(1), one C(3), and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one La(1) and one C(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(5) atom. Linkers: 2 [O]C(=O)[C@@H](O)[C@H](O)C([O])=O ,2 [O]C(=O)[C@H](O)[C@@H](O)C([O])=O ,2 [O]C(=O)C([O])=O. Metal clusters: 4 [La]. The MOF has largest included sphere 4.18 A, density 2.06 g/cm3, surface area 2397.45 m2/g, accessible volume 0.19 cm3/g

TOFQEM_clean

CdC12H8(NO2)2 is Indium-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four CdC12H8(NO2)2 clusters. Cd(1) is bonded in a distorted pentagonal pyramidal geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.36 Å. The Cd(1)-N(2) bond length is 2.34 Å. The Cd(1)-O(1) bond length is 2.37 Å. The Cd(1)-O(2) bond length is 2.46 Å. The Cd(1)-O(3) bond length is 2.37 Å. The Cd(1)-O(4) bond length is 2.47 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one 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 single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) 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 C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.38 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) and one H(3) atom. The C(4)-H(3) 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 1.31 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.24 Å. The C(6)-O(2) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth 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 1.36 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(11)-N(2) bond length is 1.30 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.26 Å. The C(12)-O(4) 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 Cd(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 Cd(1), one C(11), 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(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(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(11) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(6) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cd(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1) and one C(12) atom. Linkers: 8 [O]C(=O)c1ccncc1. Metal clusters: 4 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 4.70 A, density 1.26 g/cm3, surface area 4350.05 m2/g, accessible volume 0.37 cm3/g

GISZUF_clean

(C4H3)6Cd3C24H22S2(NO)8 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four isobutylene molecules and four Cd3C24H22S2(NO)8 clusters. In each Cd3C24H22S2(NO)8 cluster, there are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(1), one N(2), one N(5), one N(6), one O(1), and one O(5) atom to form CdN4O2 octahedra that share a cornercorner with one S(1)O4 tetrahedra and a cornercorner with one S(2)O4 tetrahedra. The Cd(1)-N(1) bond length is 2.37 Å. The Cd(1)-N(2) bond length is 2.34 Å. The Cd(1)-N(5) bond length is 2.37 Å. The Cd(1)-N(6) bond length is 2.33 Å. The Cd(1)-O(1) bond length is 2.33 Å. The Cd(1)-O(5) bond length is 2.31 Å. In the second Cd site, Cd(2) is bonded in a T-shaped geometry to one N(3), one N(4), and one O(4) atom. The Cd(2)-N(3) bond length is 2.32 Å. The Cd(2)-N(4) bond length is 2.32 Å. The Cd(2)-O(4) bond length is 2.30 Å. In the third Cd site, Cd(3) is bonded in a T-shaped geometry to one N(7), one N(8), and one O(6) atom. The Cd(3)-N(7) bond length is 2.31 Å. The Cd(3)-N(8) bond length is 2.32 Å. The Cd(3)-O(6) bond length is 2.27 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 N(1) and one H(1,21) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1,21) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4,24) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4,24) bond length is 0.93 Å. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(7)-N(2) bond length is 1.32 Å. The C(7)-H(6) bond length is 0.93 Å. In the fourth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(9) bond length is 0.93 Å. In the fifth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(11) atom. The C(13)-N(3) bond length is 1.33 Å. The C(13)-H(11) bond length is 0.93 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(12) bond length is 0.93 Å. In the seventh 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 1.49 Å. In the eighth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(13) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(13) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(3), and one H(14) atom. The C(17)-N(3) bond length is 1.33 Å. The C(17)-H(14) bond length is 0.93 Å. In the tenth C site, C(18) is bonded in a single-bond geometry to one C(15) and one H(15) atom. The C(18)-H(15) bond length is 0.98 Å. In the eleventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(19)-N(4) bond length is 1.34 Å. The C(19)-H(16) bond length is 0.93 Å. In the twelfth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(19) atom. The C(23)-N(4) bond length is 1.34 Å. The C(23)-H(19) bond length is 0.93 Å. In the thirteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(1,21) atom. The C(25)-N(5) bond length is 1.33 Å. The C(25)-H(1,21) bond length is 0.93 Å. In the fourteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(4,24) atom. The C(29)-N(5) bond length is 1.33 Å. The C(29)-H(4,24) bond length is 0.93 Å. In the fifteenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(26) atom. The C(31)-N(6) bond length is 1.33 Å. The C(31)-H(26) bond length is 0.93 Å. In the sixteenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(29) atom. The C(35)-N(6) bond length is 1.33 Å. The C(35)-H(29) bond length is 0.93 Å. In the seventeenth C site, C(37) is bonded in a distorted trigonal planar geometry to one C(38), one N(7), and one H(31) atom. The C(37)-C(38) bond length is 1.38 Å. The C(37)-N(7) bond length is 1.33 Å. The C(37)-H(31) bond length is 0.93 Å. In the eighteenth C site, C(38) is bonded in a distorted single-bond geometry to one C(37), one C(39), and one H(32) atom. The C(38)-C(39) bond length is 1.39 Å. The C(38)-H(32) bond length is 0.93 Å. In the nineteenth 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 1.37 Å. The C(39)-C(42) bond length is 1.50 Å. In the twentieth C site, C(40) is bonded in a distorted single-bond geometry to one C(39), one C(41), and one H(33) atom. The C(40)-C(41) bond length is 1.38 Å. The C(40)-H(33) bond length is 0.93 Å. In the twenty-first C site, C(41) is bonded in a distorted trigonal planar geometry to one C(40), one N(7), and one H(34) atom. The C(41)-N(7) bond length is 1.33 Å. The C(41)-H(34) bond length is 0.93 Å. In the twenty-second C site, C(42) is bonded in a single-bond geometry to one C(39) and one H(35) atom. The C(42)-H(35) bond length is 0.98 Å. In the twenty-third C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(36) atom. The C(43)-N(8) bond length is 1.33 Å. The C(43)-H(36) bond length is 0.93 Å. In the twenty-fourth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(39) atom. The C(47)-N(8) bond length is 1.34 Å. The C(47)-H(39) bond length is 0.93 Å. There are eight inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Cd(2), one C(19), and one C(23) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(11), and one C(7) atom. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one Cd(2), one C(13), and one C(17) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cd(1), one C(25), and one C(29) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cd(1), one C(31), and one C(35) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cd(3), one C(37), and one C(41) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cd(3), one C(43), and one C(47) atom. There are twenty inequivalent H sites. In the first H site, H(1,21) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4,24) 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(7) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(26) is bonded in a single-bond geometry to one C(31) atom. In the twelfth H site, H(29) is bonded in a single-bond geometry to one C(35) atom. In the thirteenth H site, H(31) is bonded in a single-bond geometry to one C(37) atom. In the fourteenth H site, H(32) is bonded in a single-bond geometry to one C(38) atom. In the fifteenth H site, H(34) is bonded in a single-bond geometry to one C(41) atom. In the sixteenth H site, H(33) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(35) is bonded in a single-bond geometry to one C(42) atom. In the eighteenth H site, H(36) is bonded in a single-bond geometry to one C(43) atom. In the nineteenth H site, H(39) is bonded in a single-bond geometry to one C(47) atom. In the twentieth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Cd(1)N4O2 octahedra. The corner-sharing octahedral tilt angles are 16°. The S(1)-O(1) bond length is 1.46 Å. The S(1)-O(2) bond length is 1.43 Å. The S(1)-O(3) bond length is 1.43 Å. The S(1)-O(4) bond length is 1.49 Å. In the second S site, S(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form SO4 tetrahedra that share a cornercorner with one Cd(1)N4O2 octahedra. The corner-sharing octahedral tilt angles are 26°. The S(2)-O(5) bond length is 1.46 Å. The S(2)-O(6) bond length is 1.44 Å. The S(2)-O(7) bond length is 1.44 Å. The S(2)-O(8) bond length is 1.43 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Cd(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Cd(2) and one S(1) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one Cd(1) and one S(2) atom. In the fifth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cd(3) and one S(2) atom. In the sixth O site, O(7) is bonded in a single-bond geometry to one S(2) atom. In the seventh O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(2) atom. Linkers: 8 c1cc([C@H]2[C@H](c3ccncc3)[C@@H](c3ccncc3)[C@@H]2c2ccncc2)ccn1. Metal clusters: 4 [O]S([O])(O[Cd])O[Cd]OS([O])([O])O[Cd]. The MOF has largest included sphere 5.99 A, density 1.31 g/cm3, surface area 4218.62 m2/g, accessible volume 0.30 cm3/g

FELWAW_clean

CaLuH12(C4O5)3 crystallizes in the cubic Fd-3c space group. Ca(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. All Ca(1)-O(2) bond lengths are 2.33 Å. Lu(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Lu(1)-O(3) bond lengths are 2.41 Å. All Lu(1)-O(1) bond lengths are 2.32 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.24 Å. In the second C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(1,2) and one O(3) atom. Both C(1)-H(1,2) bond lengths are 0.97 Å. The C(1)-O(3) bond length is 1.40 Å. H(1,2) is bonded in a single-bond geometry to one C(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Lu(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Lu(1) and two equivalent C(1) atoms. Linkers: 24 [O]C(=O)COCC([O])=O. Metal clusters: 8 [Ca] ,8 [Lu]. The MOF has largest included sphere 5.89 A, density 1.78 g/cm3, surface area 3096.45 m2/g, accessible volume 0.23 cm3/g

RIYBAE_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(2), one N(9), one I(3), and one I(4) atom. The Zn(2)-N(2) bond length is 2.06 Å. The Zn(2)-N(9) bond length is 2.07 Å. The Zn(2)-I(3) bond length is 2.54 Å. The Zn(2)-I(4) bond length is 2.56 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(16), one C(2), and one C(4) atom. The C(3)-C(16) bond length is 1.49 Å. The C(3)-C(4) bond length is 1.38 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 bent 120 degrees geometry to one C(7), one N(2), and one H(5) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.95 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one H(6) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(6) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one C(17), one C(7), and one C(9) atom. The C(8)-C(17) bond length is 1.45 Å. The C(8)-C(9) bond length is 1.38 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 0.95 Å. In the eighth 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 1.33 Å. The C(10)-H(8) bond length is 0.95 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(10) bond length is 0.95 Å. In the tenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(18) bond length is 1.47 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(3), one N(4), and one N(6) atom. The C(16)-N(4) bond length is 1.32 Å. The C(16)-N(6) bond length is 1.33 Å. In the thirteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one N(5) atom. The C(17)-N(4) bond length is 1.35 Å. The C(17)-N(5) bond length is 1.34 Å. In the fourteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one N(5), and one N(6) atom. The C(18)-N(5) bond length is 1.34 Å. The C(18)-N(6) bond length is 1.35 Å. In the fifteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(29)-N(9) bond length is 1.35 Å. The C(29)-H(21) bond length is 0.95 Å. In the sixteenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(24) atom. The C(33)-N(9) bond length is 1.35 Å. The C(33)-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(2), one C(10), and one C(6) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(16) and one C(17) atom. In the third N site, N(5) is bonded in a bent 120 degrees geometry to one C(17) and one C(18) atom. In the fourth N site, N(6) is bonded in a bent 120 degrees geometry to one C(16) and one C(18) atom. In the fifth N site, N(9) is bonded in a trigonal planar geometry to one Zn(2), one C(29), and one C(33) 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(6) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(24) is bonded in a single-bond geometry to one C(33) 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(3), one N(7), one I(5), and one I(6) atom. The Zn(3)-N(3) bond length is 2.07 Å. The Zn(3)-N(7) bond length is 2.07 Å. The Zn(3)-I(5) bond length is 2.55 Å. The Zn(3)-I(6) bond length is 2.55 Å. There are sixteen inequivalent C sites. In the first 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 1.33 Å. The C(11)-H(9) bond length is 0.95 Å. In the second 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 1.34 Å. The C(15)-H(12) bond length is 0.95 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(7), and one H(13) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(7) bond length is 1.35 Å. The C(19)-H(13) bond length is 0.95 Å. In the fourth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(14) atom. The C(20)-C(21) bond length is 1.35 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(34) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(34) bond length is 1.48 Å. In the sixth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. 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 N(7) and one H(16) atom. The C(23)-N(7) bond length is 1.34 Å. The C(23)-H(16) bond length is 0.95 Å. In the eighth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(18,19) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-H(18,19) bond length is 0.95 Å. In the ninth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(35) atom. The C(26)-C(27) bond length is 1.35 Å. The C(26)-C(35) bond length is 1.51 Å. In the tenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(18,19) atom. The C(27)-H(18,19) bond length is 0.95 Å. In the eleventh C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(22) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-H(22) bond length is 0.95 Å. In the twelfth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(36) bond length is 1.50 Å. In the thirteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(23) atom. The C(32)-H(23) bond length is 0.95 Å. In the fourteenth C site, C(34) is bonded in a trigonal planar geometry to one C(21), one N(10), and one N(12) atom. The C(34)-N(10) bond length is 1.36 Å. The C(34)-N(12) bond length is 1.34 Å. In the fifteenth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(26), one N(10), and one N(11) atom. The C(35)-N(10) bond length is 1.33 Å. The C(35)-N(11) bond length is 1.32 Å. In the sixteenth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(31), one N(11), and one N(12) atom. The C(36)-N(11) bond length is 1.33 Å. The C(36)-N(12) bond length is 1.36 Å. There are five inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(3), one C(11), and one C(15) 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(34) and one C(35) atom. In the fourth N site, N(11) is bonded in a bent 120 degrees geometry to one C(35) and one C(36) atom. In the fifth N site, N(12) is bonded in a bent 120 degrees geometry to one C(34) and one C(36) atom. There are nine inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(12) is bonded in a single-bond geometry to one C(15) 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(18,19) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the ninth H site, H(23) is bonded in a single-bond geometry to one C(32) 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(8), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(8) bond length is 2.05 Å. The Zn(1)-I(1) bond length is 2.56 Å. The Zn(1)-I(2) bond length is 2.55 Å. There are four inequivalent C sites. In the first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(17) atom. The C(24)-N(8) bond length is 1.33 Å. The C(24)-H(17) bond length is 0.95 Å. In the second C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(20) atom. The C(28)-N(8) bond length is 1.32 Å. The C(28)-H(20) 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 1.33 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 1.32 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(8) is bonded in a trigonal planar geometry to one Zn(1), one C(24), and one C(28) atom. There are four inequivalent H sites. In the first H site, H(17) is bonded in a single-bond geometry to one C(24) atom. In the second H site, H(20) is bonded in a single-bond geometry to one C(28) 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(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.18 A, density 1.22 g/cm3, surface area 3297.75 m2/g, accessible volume 0.47 cm3/g

FIHLOZ_clean

Co4C43H30(N2O5)4(C3H2O2)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twelve dimethoxymethane molecules inside a Co4C43H30(N2O5)4 framework. In the Co4C43H30(N2O5)4 framework, there are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(7), one O(1), one O(10), one O(24), and one O(3) atom to form distorted corner-sharing CoNO4 square pyramids. The corner-sharing octahedral tilt angles are 64°. The Co(1)-N(7) bond length is 2.12 Å. The Co(1)-O(1) bond length is 2.06 Å. The Co(1)-O(10) bond length is 2.14 Å. The Co(1)-O(24) bond length is 2.19 Å. The Co(1)-O(3) bond length is 2.10 Å. In the second Co site, Co(2) is bonded to one N(1), one N(2), one O(2), one O(3), one O(4), and one O(9) atom to form corner-sharing CoN2O4 octahedra. The Co(2)-N(1) bond length is 2.15 Å. The Co(2)-N(2) bond length is 2.15 Å. The Co(2)-O(2) bond length is 2.12 Å. The Co(2)-O(3) bond length is 2.11 Å. The Co(2)-O(4) bond length is 2.11 Å. The Co(2)-O(9) bond length is 2.08 Å. In the third Co site, Co(3) is bonded to one N(3), one N(8), one O(11), one O(13), one O(15), and one O(17) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 65°. The Co(3)-N(3) bond length is 2.16 Å. The Co(3)-N(8) bond length is 2.15 Å. The Co(3)-O(11) bond length is 2.04 Å. The Co(3)-O(13) bond length is 2.10 Å. The Co(3)-O(15) bond length is 2.17 Å. The Co(3)-O(17) bond length is 2.01 Å. In the fourth Co site, Co(4) is bonded to one N(4), one N(6), one O(14), one O(15), one O(16), and one O(19) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 65°. The Co(4)-N(4) bond length is 2.12 Å. The Co(4)-N(6) bond length is 2.17 Å. The Co(4)-O(14) bond length is 2.12 Å. The Co(4)-O(15) bond length is 2.12 Å. The Co(4)-O(16) bond length is 2.14 Å. The Co(4)-O(19) bond length is 2.13 Å. There are forty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(1), and one O(2) atom. The C(1)-C(20) 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 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(5) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-O(4) bond length is 1.26 Å. The C(2)-O(5) bond length is 1.26 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 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(5) atom. The C(4)-H(5) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(4), and one H(6) atom. The C(6)-N(4) bond length is 1.34 Å. The C(6)-H(6) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(7)-N(1) bond length is 1.34 Å. The C(7)-H(7) bond length is 0.95 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(10) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(10) bond length is 0.95 Å. In the eighth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.50 Å. The C(11)-C(13) bond length is 1.38 Å. In the ninth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(11), and one O(12) atom. The C(12)-O(11) bond length is 1.27 Å. The C(12)-O(12) bond length is 1.25 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(1), and one H(11) atom. The C(13)-N(1) bond length is 1.34 Å. The C(13)-H(11) bond length is 0.95 Å. In the eleventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(2), and one H(12) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-N(2) bond length is 1.34 Å. The C(14)-H(12) 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 1.51 Å. The C(15)-C(17) bond length is 1.40 Å. In the thirteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(10), and one O(9) atom. The C(16)-O(10) bond length is 1.26 Å. The C(16)-O(9) bond length is 1.26 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15) and one H(13) atom. The C(17)-H(13) bond length is 0.95 Å. In the fifteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(19)-N(2) bond length is 1.34 Å. The C(19)-H(14) bond length is 0.95 Å. In the sixteenth C site, C(20) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(47) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(47) bond length is 1.39 Å. In the seventeenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(3), and one H(15) atom. The C(21)-N(3) bond length is 1.33 Å. The C(21)-H(15) bond length is 0.95 Å. In the eighteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(13), and one O(14) atom. The C(22)-C(35) bond length is 1.51 Å. The C(22)-O(13) bond length is 1.26 Å. The C(22)-O(14) bond length is 1.26 Å. In the nineteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(23)-N(4) bond length is 1.34 Å. The C(23)-H(16) bond length is 0.95 Å. In the twentieth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(16), and one O(17) atom. The C(24)-C(25) bond length is 1.51 Å. The C(24)-O(16) bond length is 1.25 Å. The C(24)-O(17) bond length is 1.26 Å. In the twenty-first C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(30) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(30) bond length is 1.38 Å. In the twenty-second C site, C(26) is bonded in a single-bond geometry to one C(25) and one H(17) atom. The C(26)-H(17) bond length is 0.95 Å. In the twenty-third C site, C(27) is bonded in a distorted single-bond geometry to one C(29) and one O(18) atom. The C(27)-C(29) bond length is 1.39 Å. The C(27)-O(18) bond length is 1.39 Å. In the twenty-fourth C site, C(28) is bonded in a tetrahedral geometry to one H(18), one H(19), one O(18), and one O(23) atom. The C(28)-H(18) bond length is 0.99 Å. The C(28)-H(19) bond length is 0.99 Å. The C(28)-O(18) bond length is 1.41 Å. The C(28)-O(23) bond length is 1.41 Å. In the twenty-fifth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(27), one N(5), and one H(20) atom. The C(29)-N(5) bond length is 1.33 Å. The C(29)-H(20) bond length is 0.95 Å. In the twenty-sixth C site, C(30) is bonded in a 3-coordinate geometry to one C(25), one N(5), and one H(21) atom. The C(30)-N(5) bond length is 1.34 Å. The C(30)-H(21) bond length is 0.95 Å. In the twenty-seventh C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(19), and one O(20) atom. The C(31)-C(32) bond length is 1.51 Å. The C(31)-O(19) bond length is 1.27 Å. The C(31)-O(20) bond length is 1.26 Å. In the twenty-eighth C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(43), and one C(44) atom. The C(32)-C(43) bond length is 1.39 Å. The C(32)-C(44) bond length is 1.39 Å. In the twenty-ninth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(22) atom. The C(33)-N(6) bond length is 1.34 Å. The C(33)-H(22) bond length is 0.95 Å. In the thirtieth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(49), one N(6), and one H(23) atom. The C(34)-C(49) bond length is 1.39 Å. The C(34)-N(6) bond length is 1.34 Å. The C(34)-H(23) bond length is 0.95 Å. In the thirty-first C site, C(35) is bonded in a trigonal planar geometry to one C(22), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-C(40) bond length is 1.40 Å. In the thirty-second C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(7), and one H(24) atom. The C(36)-N(7) bond length is 1.34 Å. The C(36)-H(24) bond length is 0.95 Å. In the thirty-third C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(25) atom. The C(37)-N(7) bond length is 1.34 Å. The C(37)-H(25) bond length is 0.95 Å. In the thirty-fourth C site, C(40) is bonded in a distorted single-bond geometry to one C(35) and one H(28) atom. The C(40)-H(28) bond length is 0.95 Å. In the thirty-fifth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(29) atom. The C(41)-N(8) bond length is 1.34 Å. The C(41)-H(29) bond length is 0.95 Å. In the thirty-sixth C site, C(43) is bonded in a distorted single-bond geometry to one C(32) and one H(30) atom. The C(43)-H(30) bond length is 0.95 Å. In the thirty-seventh C site, C(44) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(8), and one H(31) atom. The C(44)-N(8) bond length is 1.34 Å. The C(44)-H(31) bond length is 0.95 Å. In the thirty-eighth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(32) atom. The C(45)-N(3) bond length is 1.34 Å. The C(45)-H(32) bond length is 0.95 Å. In the thirty-ninth C site, C(46) is bonded in a distorted single-bond geometry to one O(23) atom. The C(46)-O(23) bond length is 1.38 Å. In the fortieth C site, C(47) is bonded in a distorted single-bond geometry to one C(20) and one H(33) atom. The C(47)-H(33) bond length is 0.95 Å. In the forty-first C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(49), one O(24), and one O(25) atom. The C(48)-C(49) bond length is 1.51 Å. The C(48)-O(24) bond length is 1.25 Å. The C(48)-O(25) bond length is 1.26 Å. In the forty-second C site, C(49) is bonded in a trigonal planar geometry to one C(34), one C(48), and one C(50) atom. The C(49)-C(50) bond length is 1.39 Å. In the forty-third C site, C(50) is bonded in a distorted single-bond geometry to one C(49) and one H(34) atom. The C(50)-H(34) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(2), one C(13), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(14), and one C(19) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(3), one C(21), and one C(45) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(4), one C(23), and one C(6) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(29) and one C(30) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(4), one C(33), and one C(34) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Co(1), one C(36), and one C(37) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Co(3), one C(41), and one C(44) atom. There are thirty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.81 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.81 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(15) atom. The H(3)-O(15) bond length is 0.82 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(15) atom. The H(4)-O(15) bond length is 0.80 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(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(10) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(28) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(29) atom. In the nineteenth H site, H(21) is bonded in a single-bond geometry to one C(30) atom. In the twentieth H site, H(22) is bonded in a single-bond geometry to one C(33) atom. In the twenty-first H site, H(23) is bonded in a single-bond geometry to one C(34) atom. In the twenty-second H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In the twenty-third H site, H(25) is bonded in a single-bond geometry to one C(37) atom. In the twenty-fourth H site, H(28) is bonded in a single-bond geometry to one C(40) atom. In the twenty-fifth H site, H(29) is bonded in a single-bond geometry to one C(41) atom. In the twenty-sixth H site, H(30) is bonded in a single-bond geometry to one C(43) atom. In the twenty-seventh H site, H(31) is bonded in a single-bond geometry to one C(44) atom. In the twenty-eighth H site, H(32) is bonded in a single-bond geometry to one C(45) atom. In the twenty-ninth H site, H(33) is bonded in a single-bond geometry to one C(47) atom. In the thirtieth H site, H(34) is bonded in a single-bond geometry to one C(50) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Co(1), one Co(2), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one C(2) atom. In the sixth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(16) atom. In the seventh O site, O(10) is bonded in a bent 120 degrees geometry to one Co(1) and one C(16) atom. In the eighth O site, O(11) is bonded in a bent 120 degrees geometry to one Co(3) and one C(12) atom. In the ninth O site, O(12) is bonded in a single-bond geometry to one C(12) atom. In the tenth O site, O(13) is bonded in a bent 120 degrees geometry to one Co(3) and one C(22) atom. In the eleventh O site, O(14) is bonded in a bent 120 degrees geometry to one Co(4) and one C(22) atom. In the twelfth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Co(3), one Co(4), one H(3), and one H(4) atom. In the thirteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one C(24) atom. In the fourteenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(24) atom. In the fifteenth O site, O(18) is bonded in a bent 120 degrees geometry to one C(27) and one C(28) atom. In the sixteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Co(4) and one C(31) atom. In the seventeenth O site, O(20) is bonded in a single-bond geometry to one C(31) atom. In the eighteenth O site, O(23) is bonded in a bent 120 degrees geometry to one C(28) and one C(46) atom. In the nineteenth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(48) atom. In the twentieth O site, O(25) is bonded in a distorted single-bond geometry to one C(48) atom. Linkers: 16 [O]C(=O)c1cncc(OCOc2cncc(C([O])=O)c2)c1. Metal clusters: 8 O.O=[C]O[Co]1O[C]O[Co](O[C]=O)O[C]O1. RCSR code: sql. The MOF has largest included sphere 5.07 A, density 1.49 g/cm3, surface area 3624.27 m2/g, accessible volume 0.20 cm3/g

GUXSEY_clean

EuC12H4(NO4)2(CH)2 crystallizes in the orthorhombic Fddd space group. The structure consists of thirty-two 02329_fluka molecules inside a EuC12H4(NO4)2 framework. In the EuC12H4(NO4)2 framework, Eu(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Eu(1)-N(1) bond lengths are 2.58 Å. Both Eu(1)-O(1) bond lengths are 2.32 Å. Both Eu(1)-O(2) bond lengths are 2.42 Å. Both Eu(1)-O(3) bond lengths are 2.38 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(4) bond length is 1.34 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(1) atom. The C(3)-N(1) bond length is 1.33 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one N(1) atom. The C(6)-N(1) bond length is 1.31 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(4) bond length is 1.23 Å. N(1) is bonded in a trigonal planar geometry to one Eu(1), one C(3), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(7) atom. Linkers: 32 [O]C(=O)c1ccc(C([O])=O)nc1. Metal clusters: 16 [Eu]. The MOF has largest included sphere 6.25 A, density 1.50 g/cm3, surface area 3187.76 m2/g, accessible volume 0.31 cm3/g

BASTAS_clean

GdAgC18H8(NO2)4 crystallizes in the orthorhombic Pccn space group. The structure consists of a GdAgC18H8(NO2)4 framework. Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(2) atoms. The Gd(1)-O(1) bond length is 2.32 Å. The Gd(1)-O(3) bond length is 2.43 Å. The Gd(1)-O(4) bond length is 2.34 Å. The Gd(1)-O(5) bond length is 2.34 Å. The Gd(1)-O(6) bond length is 2.35 Å. The Gd(1)-O(8) bond length is 2.35 Å. There is one shorter (2.48 Å) and one longer (2.58 Å) Gd(1)-O(2) bond length. Ag(1) is bonded in a linear geometry to one N(2) and one N(3) atom. The Ag(1)-N(2) bond length is 2.12 Å. The Ag(1)-N(3) bond length is 2.12 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(14) atom. The C(2)-C(12) bond length is 1.38 Å. The C(2)-C(14) bond length is 1.43 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(6) atom. The C(3)-C(13) bond length is 1.38 Å. The C(3)-C(4) bond length is 1.51 Å. The C(3)-C(6) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(4) atom. The C(4)-O(1) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(5), and one O(8) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-O(5) bond length is 1.26 Å. The C(5)-O(8) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(15), one C(6), and one H(1) atom. The C(7)-C(15) bond length is 1.38 Å. The C(7)-H(1) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(14), one C(9), and one H(2) atom. The C(8)-C(14) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(17), one C(8), and one N(3) atom. The C(9)-C(17) bond length is 1.40 Å. The C(9)-N(3) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(6), and one O(7) atom. The C(10)-C(14) bond length is 1.51 Å. The C(10)-O(6) bond length is 1.28 Å. The C(10)-O(7) bond length is 1.23 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(11)-N(1) bond length is 1.33 Å. The C(11)-N(2) bond length is 1.32 Å. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(17), one C(2), and one H(5) atom. The C(12)-C(17) bond length is 1.40 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(16), one C(3), and one H(6) atom. The C(13)-C(16) bond length is 1.40 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(8) atom. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one C(7), and one N(2) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-N(2) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one N(1) atom. The C(16)-N(1) bond length is 1.38 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one N(4) atom. The C(17)-N(4) bond length is 1.37 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(7) atom. The C(18)-N(3) bond length is 1.31 Å. The C(18)-N(4) bond length is 1.33 Å. The C(18)-H(7) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(11), one C(16), and one H(3) atom. The N(1)-H(3) bond length is 0.86 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(11), and one C(15) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(18), and one C(9) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(17), one C(18), and one H(8) atom. The N(4)-H(8) bond length is 0.86 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) 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(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(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Gd(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Gd(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Gd(1) and one C(5) atom. Linkers: 16 [O]C(=O)c1cc2nc[nH]c2cc1C([O])=O. Metal clusters: 8 [Gd] ,8 [Ag]. The MOF has largest included sphere 4.07 A, density 2.32 g/cm3, surface area 2587.82 m2/g, accessible volume 0.12 cm3/g

XEHSEJ_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 63-64°. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(11) bond length is 2.10 Å. The Mg(1)-O(3) bond length is 2.10 Å. The Mg(1)-O(5) bond length is 2.08 Å. The Mg(1)-O(7) bond length is 2.12 Å. The Mg(1)-O(9) bond length is 2.07 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 2.07 Å. The Mg(2)-O(11) bond length is 2.12 Å. The Mg(2)-O(3) bond length is 2.09 Å. The Mg(2)-O(6) bond length is 2.03 Å. The Mg(2)-O(7) bond length is 2.09 Å. The Mg(2)-O(8) bond length is 2.02 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 63°. 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 2.13 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 64°. Both Mg(4)-O(10) bond lengths are 2.03 Å. Both Mg(4)-O(12) bond lengths are 2.05 Å. Both Mg(4)-O(5) bond lengths are 2.12 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 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.95 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.23 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 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 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 5.24 A, density 1.33 g/cm3, surface area 3587.70 m2/g, accessible volume 0.36 cm3/g

LAVZUG_clean

U3P4H6(C7O8)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent U sites. In the first U site, U(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(16), one O(2), and one O(3) atom. The U(1)-O(1) bond length is 2.28 Å. The U(1)-O(11) bond length is 2.31 Å. The U(1)-O(16) bond length is 2.35 Å. The U(1)-O(2) bond length is 2.45 Å. The U(1)-O(3) bond length is 2.47 Å. In the second U site, U(2) is bonded in a distorted T-shaped geometry to one O(10), one O(12), and one O(8) atom. The U(2)-O(10) bond length is 2.31 Å. The U(2)-O(12) bond length is 2.30 Å. The U(2)-O(8) bond length is 2.29 Å. In the third U site, U(3) is bonded in a rectangular see-saw-like geometry to one O(13), one O(14), one O(4), and one O(5) atom. The U(3)-O(13) bond length is 2.25 Å. The U(3)-O(14) bond length is 2.29 Å. The U(3)-O(4) bond length is 2.28 Å. The U(3)-O(5) bond length is 2.28 Å. 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 O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 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 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one P(1) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-P(1) bond length is 1.81 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 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 P(2) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-P(2) bond length is 1.80 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one O(6), and one O(7) atom. The C(8)-C(9) bond length is 1.54 Å. The C(8)-O(6) bond length is 1.23 Å. The C(8)-O(7) bond length is 1.30 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-C(14) bond length is 1.40 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 1.41 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one P(3) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-P(3) bond length is 1.78 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 1.40 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one P(4) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-P(4) bond length is 1.78 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. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one C(4), one O(11), one O(12), and one O(13) atom. The P(1)-O(11) bond length is 1.50 Å. The P(1)-O(12) bond length is 1.52 Å. The P(1)-O(13) bond length is 1.53 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one C(6), one O(14), one O(15), and one O(16) atom. The P(2)-O(14) bond length is 1.52 Å. The P(2)-O(15) bond length is 1.54 Å. The P(2)-O(16) bond length is 1.51 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one C(11), one O(1), one O(4), and one O(5) atom. The P(3)-O(1) bond length is 1.51 Å. The P(3)-O(4) bond length is 1.53 Å. The P(3)-O(5) bond length is 1.50 Å. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one C(13), one O(10), one O(8), and one O(9) atom. The P(4)-O(10) bond length is 1.49 Å. The P(4)-O(8) bond length is 1.49 Å. The P(4)-O(9) bond length is 1.55 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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 sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one U(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one U(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one U(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(3) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one U(3) and one P(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one U(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one U(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one U(2) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one U(3) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one U(3) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one P(2) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one U(1) and one P(2) atom. Linkers: 8 [O]C(=O)c1cc(P([O])([O])=O)cc(P([O])([O])=O)c1. Metal clusters: 12 [U]. The MOF has largest included sphere 9.32 A, density 1.54 g/cm3, surface area 2193.80 m2/g, accessible volume 0.46 cm3/g

UMODEH08_clean

CuC21H12O5CH3 crystallizes in the trigonal R-3m space group. The structure consists of eighteen 02329_fluka molecules inside a CuC21H12O5 framework. In the CuC21H12O5 framework, Cu(1) is bonded in a 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 1.97 Å. There are twelve inequivalent C sites. In the first C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.48 Å. Both C(10)-C(9) bond lengths are 1.40 Å. In the second C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. Both C(11)-C(8) bond lengths are 1.40 Å. The C(11)-O(3) bond length is 1.38 Å. In the third C site, C(12) is bonded in a 2-coordinate geometry to two equivalent H(6) and one O(3) atom. Both C(12)-H(6) bond lengths are 0.97 Å. The C(12)-O(3) bond length is 1.46 Å. In the fourth 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 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the fifth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.35 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the seventh C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(2) bond length is 0.93 Å. In the eighth 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 1.37 Å. The C(5)-C(8) bond length is 1.50 Å. In the ninth 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 0.93 Å. In the tenth 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. In the eleventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(9) bond length is 1.38 Å. In the twelfth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. Linkers: 9 CCOc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OCC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. 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 7.53 A, density 0.65 g/cm3, surface area 4548.35 m2/g, accessible volume 1.00 cm3/g

HABZEQ_clean

Co3C18H6O13 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(12), one O(13), one O(5), and one O(7) atom to form edge-sharing CoO5 square pyramids. The Co(1)-O(10) bond length is 2.05 Å. The Co(1)-O(12) bond length is 2.17 Å. The Co(1)-O(13) bond length is 2.08 Å. The Co(1)-O(5) bond length is 2.11 Å. The Co(1)-O(7) bond length is 2.06 Å. In the second Co site, Co(2) is bonded to one O(1), one O(13), one O(4), one O(5), and one O(8) atom to form a mixture of edge and corner-sharing CoO5 square pyramids. The Co(2)-O(1) bond length is 2.04 Å. The Co(2)-O(13) bond length is 2.04 Å. The Co(2)-O(4) bond length is 2.07 Å. The Co(2)-O(5) bond length is 2.11 Å. The Co(2)-O(8) bond length is 2.15 Å. In the third Co site, Co(3) is bonded to one O(12), one O(13), one O(2), one O(6), and one O(9) atom to form a mixture of edge and corner-sharing CoO5 square pyramids. The Co(3)-O(12) bond length is 2.24 Å. The Co(3)-O(13) bond length is 2.03 Å. The Co(3)-O(2) bond length is 2.04 Å. The Co(3)-O(6) bond length is 2.11 Å. The Co(3)-O(9) bond length is 2.13 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(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 1.41 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.52 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(11), and one O(12) atom. The C(7)-O(11) bond length is 1.25 Å. The C(7)-O(12) bond length is 1.28 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(10), and one O(9) atom. The C(8)-O(10) bond length is 1.26 Å. The C(8)-O(9) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(7), and one O(8) atom. The C(9)-O(7) bond length is 1.27 Å. The C(9)-O(8) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(16) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.40 Å. The C(10)-C(16) bond length is 1.51 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(17) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(17) bond length is 1.53 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 1.39 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(18) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(18) 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 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(10), 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 1.25 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(11), one O(3), and one O(4) atom. The C(17)-O(3) bond length is 1.25 Å. The C(17)-O(4) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(1), and one O(2) atom. The C(18)-O(1) bond length is 1.25 Å. The C(18)-O(2) bond length is 1.27 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(15) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(18) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(18) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(17) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(17) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(16) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(3) and one C(16) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one C(9) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(8) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(1) and one C(8) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(7) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one C(7) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)c(C([O])=O)c1. Metal clusters: 6 [Co]. The MOF has largest included sphere 4.22 A, density 1.66 g/cm3, surface area 3126.06 m2/g, accessible volume 0.24 cm3/g

QQQGTA03_clean

CdCH2C2O4 crystallizes in the trigonal R-3 space group. Cd(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CdO6 pentagonal pyramids. The Cd(1)-O(3) bond length is 2.31 Å. The Cd(1)-O(4) bond length is 2.32 Å. There is one shorter (2.29 Å) and one longer (2.55 Å) Cd(1)-O(1) bond length. There is one shorter (2.29 Å) and one longer (2.53 Å) Cd(1)-O(2) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one O(1), and one O(3) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one O(2), and one O(4) atom. The C(2)-C(3) bond length is 1.53 Å. The C(2)-O(2) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(1); one C(2); and two equivalent H(1,2) atoms. Both C(3)-H(1,2) bond lengths are 0.97 Å. H(1,2) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cd(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(2) atom. Linkers: 6 [O]C(=O)CC([O])=O. Metal clusters: 6 [Cd]. The MOF has largest included sphere 4.88 A, density 2.04 g/cm3, surface area 2722.91 m2/g, accessible volume 0.23 cm3/g

IROVAO_clean

U5P8H8(CO6)4 crystallizes in the triclinic P-1 space group. There are three inequivalent U sites. In the first U site, U(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(7), one O(9), and two equivalent O(6) atoms. The U(1)-O(1) bond length is 2.57 Å. The U(1)-O(2) bond length is 2.36 Å. The U(1)-O(3) bond length is 2.25 Å. The U(1)-O(5) bond length is 2.27 Å. The U(1)-O(7) bond length is 2.25 Å. The U(1)-O(9) bond length is 2.37 Å. There is one shorter (2.39 Å) and one longer (2.66 Å) U(1)-O(6) bond length. In the second U site, U(2) is bonded in a distorted pentagonal planar geometry to one O(1), one O(10), one O(8), and two equivalent O(4) atoms. The U(2)-O(1) bond length is 2.63 Å. The U(2)-O(10) bond length is 2.27 Å. The U(2)-O(8) bond length is 2.27 Å. There is one shorter (2.43 Å) and one longer (2.49 Å) U(2)-O(4) bond length. In the third U site, U(3) is bonded in a square co-planar geometry to two equivalent O(11) and two equivalent O(12) atoms. Both U(3)-O(11) bond lengths are 2.31 Å. Both U(3)-O(12) bond lengths are 2.30 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one P(1); one P(2); and two equivalent H(1,2) atoms. The C(1)-P(1) bond length is 1.81 Å. The C(1)-P(2) bond length is 1.80 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one P(3), one P(4), one H(3), and one H(4) atom. The C(2)-P(3) bond length is 1.83 Å. The C(2)-P(4) bond length is 1.78 Å. The C(2)-H(3) bond length is 0.97 Å. The C(2)-H(4) bond length is 0.97 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(11), one O(6), and one O(9) atom to form corner-sharing PCO3 tetrahedra. The P(1)-O(11) bond length is 1.50 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one C(1), one O(1), one O(2), and one O(4) atom to form corner-sharing PCO3 tetrahedra. The P(2)-O(1) bond length is 1.56 Å. The P(2)-O(2) bond length is 1.50 Å. The P(2)-O(4) bond length is 1.55 Å. In the third P site, P(3) is bonded to one C(2), one O(10), one O(7), and one O(8) atom to form distorted corner-sharing PCO3 tetrahedra. The P(3)-O(10) bond length is 1.51 Å. The P(3)-O(7) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one C(2), one O(12), one O(3), and one O(5) atom to form corner-sharing PCO3 tetrahedra. The P(4)-O(12) bond length is 1.51 Å. The P(4)-O(3) bond length is 1.53 Å. The P(4)-O(5) bond length is 1.53 Å. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(2) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one U(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one U(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent U(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one U(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent U(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one U(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one U(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one U(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one U(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one U(3) and one P(4) atom. Linkers: 4 [O]P([O])(=O)CP([O])([O])=O. Metal clusters: 5 [U]. The MOF has largest included sphere 6.12 A, density 2.89 g/cm3, surface area 1500.48 m2/g, accessible volume 0.18 cm3/g

NAYPIM_clean

Al3P3O12F crystallizes in the triclinic P-1 space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(11), one O(2), and one O(3) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.74 Å. The Al(1)-O(11) bond length is 1.72 Å. The Al(1)-O(2) bond length is 1.74 Å. The Al(1)-O(3) bond length is 1.73 Å. In the second Al site, Al(2) is bonded to one O(5), one O(6), one O(8), one O(9), and two equivalent F(1) atoms to form AlO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Al(2)O4F2 octahedra. The Al(2)-O(5) bond length is 1.82 Å. The Al(2)-O(6) bond length is 1.87 Å. The Al(2)-O(8) bond length is 1.90 Å. The Al(2)-O(9) bond length is 1.82 Å. There is one shorter (1.85 Å) and one longer (1.89 Å) Al(2)-F(1) bond length. In the third Al site, Al(3) is bonded to one O(10), one O(12), one O(4), and one O(7) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Al(3)-O(10) bond length is 1.74 Å. The Al(3)-O(12) bond length is 1.73 Å. The Al(3)-O(4) bond length is 1.72 Å. The Al(3)-O(7) bond length is 1.73 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4F2 octahedra, a cornercorner with one Al(3)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Al(2)O4F2 octahedra, a cornercorner with one Al(1)O4 tetrahedra, and a cornercorner with one Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4F2 octahedra, a cornercorner with one Al(1)O4 tetrahedra, and corners with two equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.51 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. F(1) is bonded in a water-like geometry to two equivalent Al(2) atoms. Linkers: 6 [O]P([O])([O])=O. Metal clusters: 6 [Al]. The MOF has largest included sphere 5.77 A, density 1.68 g/cm3, surface area 2502.29 m2/g, accessible volume 0.31 cm3/g

HOHMEX_manual

CuC20NH12O5 crystallizes in the triclinic P1 space group. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one O(1), one O(12), one O(18), and one O(27) atom. The Cu(1)-N(1) bond length is 2.04 Å. The Cu(1)-O(1) bond length is 1.85 Å. The Cu(1)-O(12) bond length is 1.86 Å. The Cu(1)-O(18) bond length is 1.86 Å. The Cu(1)-O(27) bond length is 1.85 Å. In the second Cu site, Cu(2) is bonded in a distorted square pyramidal geometry to one N(2), one O(10), one O(20), one O(25), and one O(3) atom. The Cu(2)-N(2) bond length is 2.04 Å. The Cu(2)-O(10) bond length is 1.86 Å. The Cu(2)-O(20) bond length is 1.86 Å. The Cu(2)-O(25) bond length is 1.85 Å. The Cu(2)-O(3) bond length is 1.85 Å. In the third Cu site, Cu(3) is bonded in a distorted square pyramidal geometry to one N(3); one O(14); one O(21,29); one O(22,30); and one O(5) atom. The Cu(3)-N(3) bond length is 2.03 Å. The Cu(3)-O(14) bond length is 1.86 Å. The Cu(3)-O(21,29) bond length is 1.85 Å. The Cu(3)-O(22,30) bond length is 1.86 Å. The Cu(3)-O(5) bond length is 1.85 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square pyramidal geometry to one N(4), one O(16), one O(24), one O(31), and one O(7) atom. The Cu(4)-N(4) bond length is 2.03 Å. The Cu(4)-O(16) bond length is 1.86 Å. The Cu(4)-O(24) bond length is 1.86 Å. The Cu(4)-O(31) bond length is 1.85 Å. The Cu(4)-O(7) bond length is 1.85 Å. In the fifth Cu site, Cu(5) is bonded in a distorted square pyramidal geometry to one N(5), one O(19), one O(26), one O(4), and one O(9) atom. The Cu(5)-N(5) bond length is 2.04 Å. The Cu(5)-O(19) bond length is 1.85 Å. The Cu(5)-O(26) bond length is 1.86 Å. The Cu(5)-O(4) bond length is 1.85 Å. The Cu(5)-O(9) bond length is 1.85 Å. In the sixth Cu site, Cu(6) is bonded in a distorted square pyramidal geometry to one N(6), one O(11), one O(17), one O(2), and one O(28) atom. The Cu(6)-N(6) bond length is 2.04 Å. The Cu(6)-O(11) bond length is 1.85 Å. The Cu(6)-O(17) bond length is 1.85 Å. The Cu(6)-O(2) bond length is 1.86 Å. The Cu(6)-O(28) bond length is 1.85 Å. In the seventh Cu site, Cu(7) is bonded in a distorted square pyramidal geometry to one N(7); one O(13); one O(21,29); one O(22,30); and one O(6) atom. The Cu(7)-N(7) bond length is 2.03 Å. The Cu(7)-O(13) bond length is 1.85 Å. The Cu(7)-O(21,29) bond length is 1.85 Å. The Cu(7)-O(22,30) bond length is 1.86 Å. The Cu(7)-O(6) bond length is 1.86 Å. In the eighth Cu site, Cu(8) is bonded in a distorted square pyramidal geometry to one N(8), one O(15), one O(23), one O(32), and one O(8) atom. The Cu(8)-N(8) bond length is 2.03 Å. The Cu(8)-O(15) bond length is 1.85 Å. The Cu(8)-O(23) bond length is 1.85 Å. The Cu(8)-O(32) bond length is 1.86 Å. The Cu(8)-O(8) bond length is 1.86 Å. There are one hundred and sixteen inequivalent C sites. In the first C site, C(1,118) is bonded in a distorted bent 120 degrees geometry to one C(2,119); one N(1); and one H(65,67,89,91) atom. The C(1,118)-C(2,119) bond length is 1.41 Å. The C(1,118)-N(1) bond length is 1.36 Å. The C(1,118)-H(65,67,89,91) bond length is 1.08 Å. In the second C site, C(2,119) is bonded in a distorted trigonal planar geometry to one C(1,118); one C(145); and one H(66,92) atom. The C(2,119)-C(145) bond length is 1.42 Å. The C(2,119)-H(66,92) bond length is 1.08 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(3)-C(4) bond length is 1.48 Å. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(2) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3); one C(5,113); and one C(9,117) atom. The C(4)-C(5,113) bond length is 1.41 Å. The C(4)-C(9,117) bond length is 1.41 Å. In the fifth C site, C(5,113) is bonded in a distorted trigonal planar geometry to one C(4); one C(6); and one H(1,29,33,53,57,61) atom. The C(5,113)-C(6) bond length is 1.40 Å. The C(5,113)-H(1,29,33,53,57,61) bond length is 1.08 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5,113); one C(7); and one H(2,50) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(2,50) bond length is 1.08 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(153), one C(6), and one C(8) atom. The C(7)-C(153) bond length is 1.48 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7); one C(9,117); and one H(3,7,35,39,43,51,55) atom. The C(8)-C(9,117) bond length is 1.40 Å. The C(8)-H(3,7,35,39,43,51,55) bond length is 1.08 Å. In the ninth C site, C(9,117) is bonded in a distorted trigonal planar geometry to one C(4); one C(8); and one H(4,40,56) atom. The C(9,117)-H(4,40,56) bond length is 1.08 Å. In the tenth C site, C(10,109) is bonded in a distorted bent 120 degrees geometry to one C(11,110); one N(2); and one H(65,67,89,91) atom. The C(10,109)-C(11,110) bond length is 1.41 Å. The C(10,109)-N(2) bond length is 1.36 Å. The C(10,109)-H(65,67,89,91) bond length is 1.08 Å. In the eleventh C site, C(11,110) is bonded in a distorted trigonal planar geometry to one C(10,109); one C(146); and one H(68,90) atom. The C(11,110)-C(146) bond length is 1.42 Å. The C(11,110)-H(68,90) bond length is 1.08 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(12)-C(13) bond length is 1.48 Å. The C(12)-O(3) bond length is 1.27 Å. The C(12)-O(4) bond length is 1.27 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(18) bond length is 1.41 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one H(5) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(5) bond length is 1.08 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14); one C(16); and one H(6,34) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(6,34) bond length is 1.08 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(154), and one C(17) atom. The C(16)-C(154) bond length is 1.48 Å. The C(16)-C(17) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16); one C(18); and one H(3,7,35,39,43,51,55) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-H(3,7,35,39,43,51,55) bond length is 1.08 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13); one C(17); and one H(8,12,24,36,52) atom. The C(18)-H(8,12,24,36,52) bond length is 1.08 Å. In the nineteenth C site, C(19,136) is bonded in a distorted bent 120 degrees geometry to one C(20); one N(3); and one H(69,77,79) atom. The C(19,136)-C(20) bond length is 1.41 Å. The C(19,136)-N(3) bond length is 1.36 Å. The C(19,136)-H(69,77,79) bond length is 1.08 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(147); one C(19,136); and one H(70,84,96) atom. The C(20)-C(147) bond length is 1.42 Å. The C(20)-H(70,84,96) bond length is 1.08 Å. In the twenty-first C site, C(21) is bonded in a bent 120 degrees geometry to one C(22), one O(5), and one O(6) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-O(5) bond length is 1.27 Å. The C(21)-O(6) bond length is 1.27 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.41 Å. The C(22)-C(27) bond length is 1.41 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22); one C(24,51,114); and one H(9,13,17,21,37,45,49) atom. The C(23)-C(24,51,114) bond length is 1.40 Å. The C(23)-H(9,13,17,21,37,45,49) bond length is 1.08 Å. In the twenty-fourth C site, C(24,51,114) is bonded in a distorted trigonal planar geometry to one C(23); one C(25); and one H(10,26) atom. The C(24,51,114)-C(25) bond length is 1.41 Å. The C(24,51,114)-H(10,26) bond length is 1.08 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(155); one C(24,51,114); and one C(26,53,116) atom. The C(25)-C(155) bond length is 1.48 Å. The C(25)-C(26,53,116) bond length is 1.40 Å. In the twenty-sixth C site, C(26,53,116) is bonded in a distorted single-bond geometry to one C(25); one C(27); and one H(11,15,47) atom. The C(26,53,116)-C(27) bond length is 1.40 Å. The C(26,53,116)-H(11,15,47) bond length is 1.08 Å. In the twenty-seventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(22); one C(26,53,116); and one H(8,12,24,36,52) atom. The C(27)-H(8,12,24,36,52) bond length is 1.08 Å. In the twenty-eighth C site, C(28,127) is bonded in a distorted bent 120 degrees geometry to one C(29); one N(4); and one H(71,85,87,93) atom. The C(28,127)-C(29) bond length is 1.41 Å. The C(28,127)-N(4) bond length is 1.44 Å. The C(28,127)-H(71,85,87,93) bond length is 1.08 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(148); one C(28,127); and one H(72,94) atom. The C(29)-C(148) bond length is 1.42 Å. The C(29)-H(72,94) bond length is 1.08 Å. In the thirtieth C site, C(30,102) is bonded in a bent 120 degrees geometry to one C(31), one O(7), and one O(8) atom. The C(30,102)-C(31) bond length is 1.48 Å. The C(30,102)-O(7) bond length is 1.27 Å. The C(30,102)-O(8) bond length is 1.27 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30,102); one C(32); and one C(36) atom. The C(31)-C(32) bond length is 1.41 Å. The C(31)-C(36) bond length is 1.41 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31); one C(33,42,105); and one H(9,13,17,21,37,45,49) atom. The C(32)-C(33,42,105) bond length is 1.40 Å. The C(32)-H(9,13,17,21,37,45,49) bond length is 1.08 Å. In the thirty-third C site, C(33,42,105) is bonded in a distorted trigonal planar geometry to one C(32); one C(34); and one H(14,18,22,30,42,58,62) atom. The C(33,42,105)-C(34) bond length is 1.41 Å. The C(33,42,105)-H(14,18,22,30,42,58,62) bond length is 1.08 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(156); one C(33,42,105); and one C(35,44,107) atom. The C(34)-C(156) bond length is 1.48 Å. The C(34)-C(35,44,107) bond length is 1.40 Å. In the thirty-fifth C site, C(35,44,107) is bonded in a distorted single-bond geometry to one C(34); one C(36); and one H(11,15,47) atom. The C(35,44,107)-C(36) bond length is 1.40 Å. The C(35,44,107)-H(11,15,47) bond length is 1.08 Å. In the thirty-sixth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(31); one C(35,44,107); and one H(16,20,48,60) atom. The C(36)-H(16,20,48,60) bond length is 1.08 Å. In the thirty-seventh C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(38), one N(5), and one H(73) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-N(5) bond length is 1.44 Å. The C(37)-H(73) bond length is 1.08 Å. In the thirty-eighth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(149), one C(37), and one H(74) atom. The C(38)-C(149) bond length is 1.42 Å. The C(38)-H(74) bond length is 1.08 Å. In the thirty-ninth C site, C(39,84) is bonded in a bent 120 degrees geometry to one C(40), one O(10), and one O(9) atom. The C(39,84)-C(40) bond length is 1.48 Å. The C(39,84)-O(10) bond length is 1.27 Å. The C(39,84)-O(9) bond length is 1.27 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(39,84); one C(41,95,131); and one C(45,99,135) atom. The C(40)-C(41,95,131) bond length is 1.41 Å. The C(40)-C(45,99,135) bond length is 1.41 Å. In the forty-first C site, C(41,95,131) is bonded in a distorted trigonal planar geometry to one C(33,42,105); one C(40); and one H(9,13,17,21,37,45,49) atom. The C(41,95,131)-C(33,42,105) bond length is 1.40 Å. The C(41,95,131)-H(9,13,17,21,37,45,49) bond length is 1.08 Å. In the forty-second C site, C(43,52,124) is bonded in a trigonal planar geometry to one C(156); one C(33,42,105); and one C(35,44,107) atom. The C(43,52,124)-C(156) bond length is 1.48 Å. The C(43,52,124)-C(33,42,105) bond length is 1.40 Å. The C(43,52,124)-C(35,44,107) bond length is 1.40 Å. In the forty-third C site, C(45,99,135) is bonded in a distorted trigonal planar geometry to one C(35,44,107); one C(40); and one H(16,20,48,60) atom. The C(45,99,135)-C(35,44,107) bond length is 1.40 Å. The C(45,99,135)-H(16,20,48,60) bond length is 1.08 Å. In the forty-fourth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(47,74); one N(6); and one H(75,81) atom. The C(46)-C(47,74) bond length is 1.41 Å. The C(46)-N(6) bond length is 1.36 Å. The C(46)-H(75,81) bond length is 1.08 Å. In the forty-fifth C site, C(47,74) is bonded in a distorted trigonal planar geometry to one C(150), one C(46), and one H(76) atom. The C(47,74)-C(150) bond length is 1.42 Å. The C(47,74)-H(76) bond length is 1.08 Å. In the forty-sixth C site, C(48,75,120) is bonded in a bent 120 degrees geometry to one C(49,112); one O(11); and one O(12) atom. The C(48,75,120)-C(49,112) bond length is 1.48 Å. The C(48,75,120)-O(11) bond length is 1.27 Å. The C(48,75,120)-O(12) bond length is 1.27 Å. In the forty-seventh C site, C(49,112) is bonded in a trigonal planar geometry to one C(48,75,120); one C(50,68,122); and one C(54,72,126) atom. The C(49,112)-C(50,68,122) bond length is 1.41 Å. The C(49,112)-C(54,72,126) bond length is 1.41 Å. In the forty-eighth C site, C(50,68,122) is bonded in a distorted trigonal planar geometry to one C(24,51,114); one C(49,112); and one H(9,13,17,21,37,45,49) atom. The C(50,68,122)-C(24,51,114) bond length is 1.40 Å. The C(50,68,122)-H(9,13,17,21,37,45,49) bond length is 1.08 Å. In the forty-ninth C site, C(54,72,126) is bonded in a distorted trigonal planar geometry to one C(26,53,116); one C(49,112); and one H(8,12,24,36,52) atom. The C(54,72,126)-C(26,53,116) bond length is 1.40 Å. The C(54,72,126)-H(8,12,24,36,52) bond length is 1.08 Å. In the fiftieth C site, C(55,64) is bonded in a distorted bent 120 degrees geometry to one C(56,65); one N(7); and one H(69,77,79) atom. The C(55,64)-C(56,65) bond length is 1.41 Å. The C(55,64)-N(7) bond length is 1.36 Å. The C(55,64)-H(69,77,79) bond length is 1.08 Å. In the fifty-first C site, C(56,65) is bonded in a distorted trigonal planar geometry to one C(151,152); one C(55,64); and one H(78,80) atom. The C(56,65)-C(151,152) bond length is 1.42 Å. The C(56,65)-H(78,80) bond length is 1.08 Å. In the fifty-second C site, C(57) is bonded in a bent 120 degrees geometry to one C(58), one O(13), and one O(14) atom. The C(57)-C(58) bond length is 1.48 Å. The C(57)-O(13) bond length is 1.27 Å. The C(57)-O(14) bond length is 1.27 Å. In the fifty-third C site, C(58) is bonded in a trigonal planar geometry to one C(57), one C(59), and one C(63) atom. The C(58)-C(59) bond length is 1.41 Å. The C(58)-C(63) bond length is 1.41 Å. In the fifty-fourth C site, C(59) is bonded in a distorted trigonal planar geometry to one C(58), one C(60), and one H(25) atom. The C(59)-C(60) bond length is 1.40 Å. The C(59)-H(25) bond length is 1.08 Å. In the fifty-fifth C site, C(60) is bonded in a distorted trigonal planar geometry to one C(59); one C(61); and one H(10,26) atom. The C(60)-C(61) bond length is 1.40 Å. The C(60)-H(10,26) bond length is 1.08 Å. In the fifty-sixth C site, C(61) is bonded in a trigonal planar geometry to one C(154), one C(60), and one C(62) atom. The C(61)-C(154) bond length is 1.48 Å. The C(61)-C(62) bond length is 1.40 Å. In the fifty-seventh C site, C(62) is bonded in a distorted single-bond geometry to one C(61); one C(63); and one H(19,23,27,31,59) atom. The C(62)-C(63) bond length is 1.40 Å. The C(62)-H(19,23,27,31,59) bond length is 1.08 Å. In the fifty-eighth C site, C(63) is bonded in a distorted trigonal planar geometry to one C(58), one C(62), and one H(28) atom. The C(63)-H(28) bond length is 1.08 Å. In the fifty-ninth C site, C(66,138) is bonded in a bent 120 degrees geometry to one C(67), one O(15), and one O(16) atom. The C(66,138)-C(67) bond length is 1.48 Å. The C(66,138)-O(15) bond length is 1.27 Å. The C(66,138)-O(16) bond length is 1.27 Å. In the sixtieth C site, C(67) is bonded in a trigonal planar geometry to one C(50,68,122); one C(54,72,126); and one C(66,138) atom. The C(67)-C(50,68,122) bond length is 1.41 Å. The C(67)-C(54,72,126) bond length is 1.41 Å. In the sixty-first C site, C(69,141) is bonded in a distorted trigonal planar geometry to one C(50,68,122); one C(70,97,133,142); and one H(14,18,22,30,42,58,62) atom. The C(69,141)-C(50,68,122) bond length is 1.40 Å. The C(69,141)-C(70,97,133,142) bond length is 1.41 Å. The C(69,141)-H(14,18,22,30,42,58,62) bond length is 1.08 Å. In the sixty-second C site, C(70,97,133,142) is bonded in a trigonal planar geometry to one C(153); one C(69,141); and one C(71,143) atom. The C(70,97,133,142)-C(153) bond length is 1.48 Å. The C(70,97,133,142)-C(71,143) bond length is 1.40 Å. In the sixty-third C site, C(71,143) is bonded in a distorted single-bond geometry to one C(54,72,126); one C(70,97,133,142); and one H(19,23,27,31,59) atom. The C(71,143)-C(54,72,126) bond length is 1.40 Å. The C(71,143)-H(19,23,27,31,59) bond length is 1.08 Å. In the sixty-fourth C site, C(73) is bonded in a distorted bent 120 degrees geometry to one C(47,74); one N(6); and one H(75,81) atom. The C(73)-C(47,74) bond length is 1.41 Å. The C(73)-N(6) bond length is 1.36 Å. The C(73)-H(75,81) bond length is 1.08 Å. In the sixty-fifth C site, C(76) is bonded in a trigonal planar geometry to one C(48,75,120); one C(77); and one C(81) atom. The C(76)-C(48,75,120) bond length is 1.48 Å. The C(76)-C(77) bond length is 1.41 Å. The C(76)-C(81) bond length is 1.41 Å. In the sixty-sixth C site, C(77) is bonded in a distorted trigonal planar geometry to one C(76); one C(78); and one H(1,29,33,53,57,61) atom. The C(77)-C(78) bond length is 1.40 Å. The C(77)-H(1,29,33,53,57,61) bond length is 1.08 Å. In the sixty-seventh C site, C(78) is bonded in a distorted trigonal planar geometry to one C(77); one C(79); and one H(6,34) atom. The C(78)-C(79) bond length is 1.40 Å. The C(78)-H(6,34) bond length is 1.08 Å. In the sixty-eighth C site, C(79) is bonded in a trigonal planar geometry to one C(157), one C(78), and one C(80) atom. The C(79)-C(157) bond length is 1.48 Å. The C(79)-C(80) bond length is 1.40 Å. In the sixty-ninth C site, C(80) is bonded in a distorted single-bond geometry to one C(79); one C(81); and one H(3,7,35,39,43,51,55) atom. The C(80)-C(81) bond length is 1.40 Å. The C(80)-H(3,7,35,39,43,51,55) bond length is 1.08 Å. In the seventieth C site, C(81) is bonded in a distorted trigonal planar geometry to one C(76); one C(80); and one H(8,12,24,36,52) atom. The C(81)-H(8,12,24,36,52) bond length is 1.08 Å. In the seventy-first C site, C(82) is bonded in a distorted bent 120 degrees geometry to one C(83), one N(5), and one H(83) atom. The C(82)-C(83) bond length is 1.41 Å. The C(82)-N(5) bond length is 1.36 Å. The C(82)-H(83) bond length is 1.08 Å. In the seventy-second C site, C(83) is bonded in a distorted trigonal planar geometry to one C(149); one C(82); and one H(70,84,96) atom. The C(83)-C(149) bond length is 1.42 Å. The C(83)-H(70,84,96) bond length is 1.08 Å. In the seventy-third C site, C(85) is bonded in a trigonal planar geometry to one C(39,84); one C(86); and one C(90) atom. The C(85)-C(39,84) bond length is 1.48 Å. The C(85)-C(86) bond length is 1.41 Å. The C(85)-C(90) bond length is 1.41 Å. In the seventy-fourth C site, C(86) is bonded in a distorted trigonal planar geometry to one C(85); one C(87); and one H(9,13,17,21,37,45,49) atom. The C(86)-C(87) bond length is 1.40 Å. The C(86)-H(9,13,17,21,37,45,49) bond length is 1.08 Å. In the seventy-fifth C site, C(87) is bonded in a distorted trigonal planar geometry to one C(86); one C(88); and one H(38,46,54) atom. The C(87)-C(88) bond length is 1.40 Å. The C(87)-H(38,46,54) bond length is 1.08 Å. In the seventy-sixth C site, C(88) is bonded in a trigonal planar geometry to one C(158), one C(87), and one C(89) atom. The C(88)-C(158) bond length is 1.48 Å. The C(88)-C(89) bond length is 1.40 Å. In the seventy-seventh C site, C(89) is bonded in a distorted single-bond geometry to one C(88); one C(90); and one H(3,7,35,39,43,51,55) atom. The C(89)-C(90) bond length is 1.40 Å. The C(89)-H(3,7,35,39,43,51,55) bond length is 1.08 Å. In the seventy-eighth C site, C(90) is bonded in a distorted trigonal planar geometry to one C(85); one C(89); and one H(4,40,56) atom. The C(90)-H(4,40,56) bond length is 1.08 Å. In the seventy-ninth C site, C(91,100) is bonded in a distorted bent 120 degrees geometry to one C(92,101); one N(7); and one H(71,85,87,93) atom. The C(91,100)-C(92,101) bond length is 1.41 Å. The C(91,100)-N(7) bond length is 1.44 Å. The C(91,100)-H(71,85,87,93) bond length is 1.08 Å. In the eightieth C site, C(92,101) is bonded in a distorted trigonal planar geometry to one C(151,152); one C(91,100); and one H(86,88) atom. The C(92,101)-C(151,152) bond length is 1.42 Å. The C(92,101)-H(86,88) bond length is 1.08 Å. In the eighty-first C site, C(93,129) is bonded in a bent 120 degrees geometry to one C(94); one O(21,29); and one O(22,30) atom. The C(93,129)-C(94) bond length is 1.48 Å. The C(93,129)-O(21,29) bond length is 1.27 Å. The C(93,129)-O(22,30) bond length is 1.27 Å. In the eighty-second C site, C(94) is bonded in a trigonal planar geometry to one C(41,95,131); one C(45,99,135); and one C(93,129) atom. The C(94)-C(41,95,131) bond length is 1.41 Å. The C(94)-C(45,99,135) bond length is 1.41 Å. In the eighty-third C site, C(96) is bonded in a distorted trigonal planar geometry to one C(41,95,131); one C(70,97,133,142); and one H(14,18,22,30,42,58,62) atom. The C(96)-C(41,95,131) bond length is 1.40 Å. The C(96)-C(70,97,133,142) bond length is 1.40 Å. The C(96)-H(14,18,22,30,42,58,62) bond length is 1.08 Å. In the eighty-fourth C site, C(98) is bonded in a distorted single-bond geometry to one C(45,99,135); one C(70,97,133,142); and one H(3,7,35,39,43,51,55) atom. The C(98)-C(45,99,135) bond length is 1.40 Å. The C(98)-C(70,97,133,142) bond length is 1.40 Å. The C(98)-H(3,7,35,39,43,51,55) bond length is 1.08 Å. In the eighty-fifth C site, C(103) is bonded in a trigonal planar geometry to one C(104); one C(108); and one C(30,102) atom. The C(103)-C(104) bond length is 1.41 Å. The C(103)-C(108) bond length is 1.41 Å. The C(103)-C(30,102) bond length is 1.48 Å. In the eighty-sixth C site, C(104) is bonded in a distorted trigonal planar geometry to one C(103); one C(33,42,105); and one H(9,13,17,21,37,45,49) atom. The C(104)-C(33,42,105) bond length is 1.40 Å. The C(104)-H(9,13,17,21,37,45,49) bond length is 1.08 Å. In the eighty-seventh C site, C(106) is bonded in a trigonal planar geometry to one C(160); one C(33,42,105); and one C(35,44,107) atom. The C(106)-C(160) bond length is 1.48 Å. The C(106)-C(33,42,105) bond length is 1.41 Å. The C(106)-C(35,44,107) bond length is 1.40 Å. In the eighty-eighth C site, C(108) is bonded in a distorted trigonal planar geometry to one C(103); one C(35,44,107); and one H(16,20,48,60) atom. The C(108)-C(35,44,107) bond length is 1.40 Å. The C(108)-H(16,20,48,60) bond length is 1.08 Å. In the eighty-ninth C site, C(111) is bonded in a bent 120 degrees geometry to one C(49,112); one O(25); and one O(26) atom. The C(111)-C(49,112) bond length is 1.48 Å. The C(111)-O(25) bond length is 1.27 Å. The C(111)-O(26) bond length is 1.27 Å. In the ninetieth C site, C(115) is bonded in a trigonal planar geometry to one C(160); one C(24,51,114); and one C(26,53,116) atom. The C(115)-C(160) bond length is 1.48 Å. The C(115)-C(24,51,114) bond length is 1.40 Å. The C(115)-C(26,53,116) bond length is 1.40 Å. In the ninety-first C site, C(121) is bonded in a trigonal planar geometry to one C(48,75,120); one C(50,68,122); and one C(54,72,126) atom. The C(121)-C(48,75,120) bond length is 1.48 Å. The C(121)-C(50,68,122) bond length is 1.41 Å. The C(121)-C(54,72,126) bond length is 1.41 Å. In the ninety-second C site, C(123) is bonded in a distorted trigonal planar geometry to one C(43,52,124); one C(50,68,122); and one H(38,46,54) atom. The C(123)-C(43,52,124) bond length is 1.40 Å. The C(123)-C(50,68,122) bond length is 1.40 Å. The C(123)-H(38,46,54) bond length is 1.08 Å. In the ninety-third C site, C(125) is bonded in a distorted single-bond geometry to one C(43,52,124); one C(54,72,126); and one H(3,7,35,39,43,51,55) atom. The C(125)-C(43,52,124) bond length is 1.40 Å. The C(125)-C(54,72,126) bond length is 1.40 Å. The C(125)-H(3,7,35,39,43,51,55) bond length is 1.08 Å. In the ninety-fourth C site, C(128) is bonded in a distorted trigonal planar geometry to one C(147); one C(28,127); and one H(72,94) atom. The C(128)-C(147) bond length is 1.42 Å. The C(128)-C(28,127) bond length is 1.41 Å. The C(128)-H(72,94) bond length is 1.08 Å. In the ninety-fifth C site, C(130) is bonded in a trigonal planar geometry to one C(41,95,131); one C(45,99,135); and one C(93,129) atom. The C(130)-C(41,95,131) bond length is 1.41 Å. The C(130)-C(45,99,135) bond length is 1.41 Å. The C(130)-C(93,129) bond length is 1.48 Å. In the ninety-sixth C site, C(132) is bonded in a distorted trigonal planar geometry to one C(41,95,131); one C(70,97,133,142); and one H(14,18,22,30,42,58,62) atom. The C(132)-C(41,95,131) bond length is 1.40 Å. The C(132)-C(70,97,133,142) bond length is 1.40 Å. The C(132)-H(14,18,22,30,42,58,62) bond length is 1.08 Å. In the ninety-seventh C site, C(134) is bonded in a distorted single-bond geometry to one C(45,99,135); one C(70,97,133,142); and one H(19,23,27,31,59) atom. The C(134)-C(45,99,135) bond length is 1.40 Å. The C(134)-C(70,97,133,142) bond length is 1.40 Å. The C(134)-H(19,23,27,31,59) bond length is 1.08 Å. In the ninety-eighth C site, C(137) is bonded in a distorted trigonal planar geometry to one C(148); one C(19,136); and one H(70,84,96) atom. The C(137)-C(148) bond length is 1.42 Å. The C(137)-C(19,136) bond length is 1.41 Å. The C(137)-H(70,84,96) bond length is 1.08 Å. In the ninety-ninth C site, C(139) is bonded in a trigonal planar geometry to one C(140); one C(144); and one C(66,138) atom. The C(139)-C(140) bond length is 1.41 Å. The C(139)-C(144) bond length is 1.41 Å. The C(139)-C(66,138) bond length is 1.48 Å. In the one hundredth C site, C(140) is bonded in a distorted trigonal planar geometry to one C(139); one C(69,141); and one H(1,29,33,53,57,61) atom. The C(140)-C(69,141) bond length is 1.40 Å. The C(140)-H(1,29,33,53,57,61) bond length is 1.08 Å. In the one hundred and first C site, C(144) is bonded in a distorted trigonal planar geometry to one C(139); one C(71,143); and one H(32,44,64) atom. The C(144)-C(71,143) bond length is 1.40 Å. The C(144)-H(32,44,64) bond length is 1.08 Å. In the one hundred and second C site, C(145) is bonded in a trigonal planar geometry to one C(146) and two equivalent C(2,119) atoms. The C(145)-C(146) bond length is 1.54 Å. In the one hundred and third C site, C(146) is bonded in a trigonal planar geometry to one C(145) and two equivalent C(11,110) atoms. In the one hundred and fourth C site, C(147) is bonded in a trigonal planar geometry to one C(128), one C(148), and one C(20) atom. The C(147)-C(148) bond length is 1.54 Å. In the one hundred and fifth C site, C(148) is bonded in a trigonal planar geometry to one C(137), one C(147), and one C(29) atom. In the one hundred and sixth C site, C(149) is bonded in a trigonal planar geometry to one C(150), one C(38), and one C(83) atom. The C(149)-C(150) bond length is 1.54 Å. In the one hundred and seventh C site, C(150) is bonded in a trigonal planar geometry to one C(149) and two equivalent C(47,74) atoms. In the one hundred and eighth C site, C(151,152) is bonded in a trigonal planar geometry to one C(151,152); one C(56,65); and one C(92,101) atom. The C(151,152)-C(151,152) bond length is 1.54 Å. In the one hundred and ninth C site, C(153) is bonded in a distorted trigonal planar geometry to one C(7); one C(70,97,133,142); and one O(33,37,38,39) atom. The C(153)-O(33,37,38,39) bond length is 1.22 Å. In the one hundred and tenth C site, C(154) is bonded in a distorted trigonal planar geometry to one C(16), one C(61), and one O(34) atom. The C(154)-O(34) bond length is 1.22 Å. In the one hundred and eleventh C site, C(155) is bonded in a distorted trigonal planar geometry to one C(25); one C(43,52,124); and one O(35,36,40) atom. The C(155)-C(43,52,124) bond length is 1.48 Å. The C(155)-O(35,36,40) bond length is 1.22 Å. In the one hundred and twelfth C site, C(156) is bonded in a distorted trigonal planar geometry to one C(34); one C(43,52,124); and one O(35,36,40) atom. The C(156)-O(35,36,40) bond length is 1.22 Å. In the one hundred and thirteenth C site, C(157) is bonded in a distorted trigonal planar geometry to one C(70,97,133,142); one C(79); and one O(33,37,38,39) atom. The C(157)-C(70,97,133,142) bond length is 1.48 Å. The C(157)-O(33,37,38,39) bond length is 1.22 Å. In the one hundred and fourteenth C site, C(158) is bonded in a distorted trigonal planar geometry to one C(70,97,133,142); one C(88); and one O(33,37,38,39) atom. The C(158)-C(70,97,133,142) bond length is 1.48 Å. The C(158)-O(33,37,38,39) bond length is 1.22 Å. In the one hundred and fifteenth C site, C(159) is bonded in a distorted trigonal planar geometry to one C(43,52,124); one C(70,97,133,142); and one O(33,37,38,39) atom. The C(159)-C(43,52,124) bond length is 1.48 Å. The C(159)-C(70,97,133,142) bond length is 1.48 Å. The C(159)-O(33,37,38,39) bond length is 1.22 Å. In the one hundred and sixteenth C site, C(160) is bonded in a distorted trigonal planar geometry to one C(106); one C(115); and one O(35,36,40) atom. The C(160)-O(35,36,40) bond length is 1.22 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(1,118) atoms. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent C(10,109) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(3); one C(19,136); and one C(28,127) atom. The N(3)-C(28,127) bond length is 1.44 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(4); one C(19,136); and one C(28,127) atom. The N(4)-C(19,136) bond length is 1.36 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(5), one C(37), and one C(82) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(6), one C(46), and one C(73) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(7); one C(55,64); and one C(91,100) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(8); one C(55,64); and one C(91,100) atom. The N(8)-C(55,64) bond length is 1.36 Å. The N(8)-C(91,100) bond length is 1.44 Å. There are thirty-five inequivalent H sites. In the first H site, H(1,29,33,53,57,61) is bonded in a single-bond geometry to one C(5,113) atom. In the second H site, H(2,50) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3,7,35,39,43,51,55) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4,40,56) is bonded in a single-bond geometry to one C(9,117) 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(6,34) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(8,12,24,36,52) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(9,13,17,21,37,45,49) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(10,26) is bonded in a single-bond geometry to one C(24,51,114) atom. In the tenth H site, H(11,15,47) is bonded in a single-bond geometry to one C(26,53,116) atom. In the eleventh H site, H(14,18,22,30,42,58,62) is bonded in a single-bond geometry to one C(33,42,105) atom. In the twelfth H site, H(16,20,48,60) is bonded in a single-bond geometry to one C(36) atom. In the thirteenth H site, H(19,23,27,31,59) is bonded in a single-bond geometry to one C(35,44,107) atom. The H(19,23,27,31,59)-C(35,44,107) bond length is 1.08 Å. In the fourteenth H site, H(25) is bonded in a single-bond geometry to one C(59) atom. In the fifteenth H site, H(28) is bonded in a single-bond geometry to one C(63) atom. In the sixteenth H site, H(32,44,64) is bonded in a single-bond geometry to one C(54,72,126) atom. The H(32,44,64)-C(54,72,126) bond length is 1.08 Å. In the seventeenth H site, H(38,46,54) is bonded in a single-bond geometry to one C(87) atom. In the eighteenth H site, H(41) is bonded in a single-bond geometry to one C(41,95,131) atom. The H(41)-C(41,95,131) bond length is 1.08 Å. In the nineteenth H site, H(63) is bonded in a single-bond geometry to one C(71,143) atom. The H(63)-C(71,143) bond length is 1.08 Å. In the twentieth H site, H(65,67,89,91) is bonded in a single-bond geometry to one C(1,118) atom. In the twenty-first H site, H(66,92) is bonded in a single-bond geometry to one C(2,119) atom. In the twenty-second H site, H(68,90) is bonded in a single-bond geometry to one C(11,110) atom. In the twenty-third H site, H(69,77,79) is bonded in a single-bond geometry to one C(19,136) atom. In the twenty-fourth H site, H(70,84,96) is bonded in a single-bond geometry to one C(20) atom. In the twenty-fifth H site, H(71,85,87,93) is bonded in a single-bond geometry to one C(28,127) atom. In the twenty-sixth H site, H(72,94) is bonded in a single-bond geometry to one C(29) atom. In the twenty-seventh H site, H(73) is bonded in a single-bond geometry to one C(37) atom. In the twenty-eighth H site, H(74) is bonded in a single-bond geometry to one C(38) atom. In the twenty-ninth H site, H(75,81) is bonded in a single-bond geometry to one C(46) atom. In the thirtieth H site, H(76) is bonded in a single-bond geometry to one C(47,74) atom. In the thirty-first H site, H(78,80) is bonded in a single-bond geometry to one C(56,65) atom. In the thirty-second H site, H(82) is bonded in a single-bond geometry to one C(47,74) atom. The H(82)-C(47,74) bond length is 1.08 Å. In the thirty-third H site, H(83) is bonded in a single-bond geometry to one C(82) atom. In the thirty-fourth H site, H(86,88) is bonded in a single-bond geometry to one C(92,101) atom. In the thirty-fifth H site, H(95) is bonded in a single-bond geometry to one C(19,136) atom. The H(95)-C(19,136) bond length is 1.08 Å. There are thirty-three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(6) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(12) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(21) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(7) and one C(21) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(30,102) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(8) and one C(30,102) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(39,84) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(39,84) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cu(6) and one C(48,75,120) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(48,75,120) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Cu(7) and one C(57) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(57) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Cu(8) and one C(66,138) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(66,138) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Cu(6) and one C(48,75,120) atom. The O(17)-C(48,75,120) bond length is 1.27 Å. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(48,75,120) atom. The O(18)-C(48,75,120) bond length is 1.27 Å. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(39,84) atom. The O(19)-C(39,84) bond length is 1.27 Å. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(39,84) atom. The O(20)-C(39,84) bond length is 1.27 Å. In the twenty-first O site, O(21,29) is bonded in a bent 120 degrees geometry to one Cu(7) and one C(93,129) atom. In the twenty-second O site, O(22,30) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(93,129) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Cu(8) and one C(30,102) atom. The O(23)-C(30,102) bond length is 1.27 Å. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(30,102) atom. The O(24)-C(30,102) bond length is 1.27 Å. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(111) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(111) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(48,75,120) atom. The O(27)-C(48,75,120) bond length is 1.27 Å. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one Cu(6) and one C(48,75,120) atom. The O(28)-C(48,75,120) bond length is 1.27 Å. In the twenty-ninth O site, O(31) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(66,138) atom. The O(31)-C(66,138) bond length is 1.27 Å. In the thirtieth O site, O(32) is bonded in a bent 120 degrees geometry to one Cu(8) and one C(66,138) atom. The O(32)-C(66,138) bond length is 1.27 Å. In the thirty-first O site, O(33,37,38,39) is bonded in a single-bond geometry to one C(153) atom. In the thirty-second O site, O(34) is bonded in a single-bond geometry to one C(154) atom. In the thirty-third O site, O(35,36,40) is bonded in a single-bond geometry to one C(155) atom. Linkers: 8 [O]C(=O)c1ccc(C(=O)c2ccc(C([O])=O)cc2)cc1 ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 18.78 A, density 0.32 g/cm3, surface area 4714.33 m2/g, accessible volume 2.82 cm3/g

SROXAL01_clean

SrC2H4O5 crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to one O(3), two equivalent O(1), and four equivalent O(2) atoms to form distorted edge-sharing SrO7 pentagonal bipyramids. The Sr(1)-O(3) bond length is 2.55 Å. Both Sr(1)-O(1) bond lengths are 2.49 Å. There are two shorter (2.54 Å) and two longer (2.58 Å) Sr(1)-O(2) bond lengths. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.29 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 1.04 Å. In the second H site, H(2) is bonded in a distorted T-shaped geometry to two equivalent H(2) and one O(3) atom. There is one shorter (0.60 Å) and one longer (0.74 Å) H(2)-H(2) bond length. The H(2)-O(3) bond length is 1.14 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent H(1), and two equivalent H(2) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Sr(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one C(1) atom. Linkers: 8 [O]C(=O)C([O])=O. Metal clusters: 8 [Sr]. The MOF has largest included sphere 5.25 A, density 2.12 g/cm3, surface area 2653.51 m2/g, accessible volume 0.13 cm3/g

RAKCUC_clean

ZnC16N5H10I2(ZnC4H4(NI)2)2(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(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 1.36 Å. The C(20)-H(14) bond length is 0.95 Å. In the second 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 1.38 Å. The C(21)-C(24) bond length is 1.49 Å. In the third C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(22)-H(15) bond length is 0.95 Å. In the fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(21), one N(10), and one N(8) atom. The C(24)-N(10) bond length is 1.33 Å. The C(24)-N(8) bond length is 1.33 Å. In the fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(27), one N(8), and one N(9) atom. The C(25)-C(27) bond length is 1.48 Å. The C(25)-N(8) bond length is 1.36 Å. The C(25)-N(9) bond length is 1.32 Å. In the sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(32), one N(10), and one N(9) atom. The C(26)-C(32) bond length is 1.51 Å. The C(26)-N(10) bond length is 1.34 Å. The C(26)-N(9) bond length is 1.33 Å. In the seventh C site, C(27) is bonded in a trigonal planar geometry to one C(25), one C(28), and one C(31) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-C(31) bond length is 1.37 Å. In the eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(17) atom. The C(28)-H(17) bond length is 0.95 Å. In the ninth C site, C(31) is bonded in a distorted single-bond geometry to one C(27) and one H(20) atom. The C(31)-H(20) bond length is 0.95 Å. In the tenth C site, C(32) is bonded in a trigonal planar geometry to one C(26), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(36) bond length is 1.38 Å. In the eleventh 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 twelfth 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 three inequivalent N sites. In the first N site, N(8) is bonded in a bent 120 degrees geometry to one C(24) and one C(25) atom. In the second N site, N(9) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) 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. There are six inequivalent H sites. In the first H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the third H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(20) is bonded in a single-bond geometry to one C(31) atom. In the fifth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the sixth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In each ZnC16N5H10I2 cluster, Zn(1) is bonded in a distorted tetrahedral geometry to one N(1), one N(12), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(12) bond length is 2.07 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 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 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 1.33 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(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.37 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 C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(6) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 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 1.32 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one N(4) atom. The C(6)-N(2) bond length is 1.33 Å. The C(6)-N(4) bond length is 1.36 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one N(3) atom. The C(7)-C(9) bond length is 1.49 Å. The C(7)-N(2) bond length is 1.36 Å. The C(7)-N(3) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one N(4) atom. The C(8)-C(14) bond length is 1.47 Å. The C(8)-N(3) bond length is 1.32 Å. The C(8)-N(4) bond length is 1.34 Å. In the ninth 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 1.39 Å. The C(9)-C(13) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) 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 1.37 Å. The C(14)-C(18) bond length is 1.42 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(34) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(22) atom. The C(34)-N(12) bond length is 1.32 Å. The C(34)-H(22) bond length is 0.95 Å. In the sixteenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(23) atom. The C(35)-N(12) bond length is 1.36 Å. The C(35)-H(23) bond length is 0.95 Å. There are five 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(2) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. In the third N site, N(3) 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(12) is bonded in a trigonal planar geometry to one Zn(1), one C(34), and one C(35) 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(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(10) 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(22) is bonded in a single-bond geometry to one C(34) atom. In the tenth H site, H(23) is bonded in a single-bond geometry to one C(35) 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. In each ZnC4H4(NI)2 cluster, Zn(2) is bonded in a tetrahedral geometry to one N(6), one N(7), one I(3), and one I(4) atom. The Zn(2)-N(6) bond length is 2.07 Å. The Zn(2)-N(7) bond length is 2.05 Å. The Zn(2)-I(3) bond length is 2.56 Å. The Zn(2)-I(4) bond length is 2.54 Å. There are four inequivalent C sites. In the first C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(10) atom. The C(16)-N(6) bond length is 1.34 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(6) and one H(11) atom. The C(17)-N(6) bond length is 1.31 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 1.31 Å. The C(19)-H(13) bond length is 0.95 Å. In the fourth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(16) atom. The C(23)-N(7) bond length is 1.36 Å. The C(23)-H(16) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), 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(2), one C(19), and one C(23) atom. There are four inequivalent H sites. In the first H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(16) 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(16) is bonded in a single-bond geometry to one C(23) 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. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.65 A, density 1.19 g/cm3, surface area 3297.30 m2/g, accessible volume 0.45 cm3/g

UVINAP_clean

CoH20(C3N)8 is Indium-like structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of two CoH20(C3N)8 clusters. Co(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Co(1)-N(1) bond lengths are 1.97 Å. There are six 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(6) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-C(3) bond length is 1.35 Å. The C(1)-C(6) bond length is 1.47 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(1) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(6), one N(1), and one H(3) atom. The C(4)-C(6) bond length is 1.36 Å. The C(4)-N(1) bond length is 1.43 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-N(2) 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 single-bond geometry to one C(1), one C(4), and one N(2) atom. The C(6)-N(2) bond length is 1.35 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(4), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(5), one C(6), and one H(5) atom. The N(2)-H(5) bond length is 0.86 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one 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(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 N(2) atom. Linkers: 5 c1ncc(-c2ccc(-c3cnc[nH]3)cc2)[nH]1. Metal clusters: 2 [Co]. The MOF has largest included sphere 4.33 A, density 1.24 g/cm3, surface area 5139.42 m2/g, accessible volume 0.29 cm3/g

GEGGEG01_clean

Co2C16H6O9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), one O(8), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing CoO5 square pyramids. The Co(1)-O(1) bond length is 2.11 Å. The Co(1)-O(5) bond length is 2.10 Å. The Co(1)-O(8) bond length is 2.05 Å. There is one shorter (2.04 Å) and one longer (2.11 Å) Co(1)-O(9) bond length. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing CoO5 square pyramids. The Co(2)-O(2) bond length is 2.08 Å. The Co(2)-O(3) bond length is 2.08 Å. The Co(2)-O(6) bond length is 2.14 Å. The Co(2)-O(7) bond length is 2.11 Å. The Co(2)-O(9) bond length is 2.02 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 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one 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(9) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a 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 seventh 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 1.52 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(4) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(14) bond length is 1.40 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 1.39 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(15) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(15) bond length is 1.51 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 1.39 Å. The C(12)-C(16) 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) and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to 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(11), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.26 Å. The C(15)-O(6) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.25 Å. The C(16)-O(8) bond length is 1.26 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) 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(14) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Co(2) and two equivalent Co(1) atoms. Linkers: 4 [O]C(=O)c1ccc(-c2ccc(C([O])=O)c(C([O])=O)c2)cc1C([O])=O. Metal clusters: 2 O=[C]O[Co]123O[C]O[Co](O[C]O1)(O[C]O[Co]14(O[C]=O)O[C]O[Co](O[C]O1)(O[C]O2)O4)O3. RCSR code: scu. The MOF has largest included sphere 4.47 A, density 1.51 g/cm3, surface area 3283.88 m2/g, accessible volume 0.27 cm3/g

BINROH_clean

CuH14(C13O2)2 crystallizes in the cubic Pn-3n space group. The structure consists of a CuH14(C13O2)2 framework. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.98 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. There are thirteen 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 1.54 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(3), and one C(7) atom. The C(2)-C(3) bond length is 1.29 Å. The C(2)-C(7) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.45 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 1.38 Å. The C(4)-C(8) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(11), one C(4), and one C(6) atom. The C(5)-C(11) bond length is 1.45 Å. The C(5)-C(6) bond length is 1.38 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) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(4), one C(9), and one H(4) atom. The C(8)-C(9) bond length is 1.36 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-H(5) 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(12), and one C(9) atom. The C(10)-C(11) bond length is 1.33 Å. The C(10)-C(12) bond length is 1.47 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(5), and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(13) atoms. There is one shorter (1.39 Å) and one longer (1.42 Å) C(12)-C(13) bond length. In the thirteenth C site, C(13) is bonded in a single-bond geometry to two equivalent C(12) and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. 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 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(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. 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 single-bond geometry to one Cu(1) and one C(1) atom. Linkers: 16 [O]C(=O)c1ccc2cc(-c3cc(-c4ccc5cc(C([O])=O)ccc5c4)cc(-c4ccc5cc(C([O])=O)ccc5c4)c3)ccc2c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: pto. The MOF has largest included sphere 21.32 A, density 0.50 g/cm3, surface area 4601.91 m2/g, accessible volume 1.59 cm3/g

IXAMIE_clean

FePO4 crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 1.94 Å. Both Fe(1)-O(1) bond lengths are 1.92 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 trigonal pyramids. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.50 Å. Both P(1)-O(1) bond lengths are 1.52 Å. 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 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(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Fe]. The MOF has largest included sphere 4.41 A, density 1.97 g/cm3, surface area 2243.42 m2/g, accessible volume 0.24 cm3/g

IGUCET_clean

ZnPO4 crystallizes in the orthorhombic Pnn2 space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(10), one O(12), one O(17), and one O(20) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Zn(1)-O(10) bond length is 1.96 Å. The Zn(1)-O(12) bond length is 1.92 Å. The Zn(1)-O(17) bond length is 1.95 Å. The Zn(1)-O(20) bond length is 1.91 Å. In the second Zn site, Zn(2) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Zn(2)-O(2) bond length is 1.93 Å. The Zn(2)-O(3) bond length is 1.93 Å. The Zn(2)-O(4) bond length is 1.91 Å. The Zn(2)-O(9) bond length is 1.97 Å. In the third Zn site, Zn(3) is bonded to one O(13), one O(19), one O(7), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Zn(3)-O(13) bond length is 1.95 Å. The Zn(3)-O(19) bond length is 1.93 Å. The Zn(3)-O(7) bond length is 1.94 Å. The Zn(3)-O(8) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded to one O(1), one O(15), one O(16), and one O(5) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Zn(4)-O(1) bond length is 1.92 Å. The Zn(4)-O(15) bond length is 1.95 Å. The Zn(4)-O(16) bond length is 1.95 Å. The Zn(4)-O(5) bond length is 1.92 Å. In the fifth Zn site, Zn(5) is bonded to one O(11), one O(14), one O(18), and one O(6) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The Zn(5)-O(11) bond length is 1.95 Å. The Zn(5)-O(14) bond length is 1.94 Å. The Zn(5)-O(18) bond length is 1.95 Å. The Zn(5)-O(6) bond length is 1.95 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(14) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(11), one O(20), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(20) bond length is 1.52 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(12), one O(13), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(6) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(16), one O(18), one O(19), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and a cornercorner with one Zn(5)O4 tetrahedra. The P(4)-O(16) bond length is 1.53 Å. The P(4)-O(18) bond length is 1.53 Å. The P(4)-O(19) bond length is 1.52 Å. The P(4)-O(2) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(15), one O(17), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(4)O4 tetrahedra. The P(5)-O(15) bond length is 1.54 Å. The P(5)-O(17) bond length is 1.52 Å. The P(5)-O(4) bond length is 1.53 Å. The P(5)-O(8) bond length is 1.54 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. Linkers: 20 [O]P([O])([O])=O. Metal clusters: 20 [Zn]. The MOF has largest included sphere 4.78 A, density 2.07 g/cm3, surface area 2695.67 m2/g, accessible volume 0.21 cm3/g

VOHQEO_clean

Ga3(PO4)3F crystallizes in the triclinic P-1 space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2), one O(6), one O(7), one O(9), and two equivalent F(1) atoms to form GaO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Ga(1)O4F2 octahedra. The Ga(1)-O(2) bond length is 1.90 Å. The Ga(1)-O(6) bond length is 1.93 Å. The Ga(1)-O(7) bond length is 1.89 Å. The Ga(1)-O(9) bond length is 1.95 Å. There is one shorter (1.96 Å) and one longer (1.98 Å) Ga(1)-F(1) bond length. In the second Ga site, Ga(2) is bonded to one O(10), one O(11), one O(3), and one O(5) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.78 Å. The Ga(2)-O(11) bond length is 1.81 Å. The Ga(2)-O(3) bond length is 1.81 Å. The Ga(2)-O(5) bond length is 1.81 Å. In the third Ga site, Ga(3) is bonded to one O(1), one O(12), one O(4), and one O(8) atom to form GaO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ga(3)-O(1) bond length is 1.82 Å. The Ga(3)-O(12) bond length is 1.81 Å. The Ga(3)-O(4) bond length is 1.82 Å. The Ga(3)-O(8) bond length is 1.80 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(12), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and corners with two equivalent Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(10) bond length is 1.51 Å. The P(1)-O(12) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(11), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4 tetrahedra, and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The P(2)-O(11) bond length is 1.53 Å. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(3) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(4), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and a cornercorner with one Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The P(3)-O(4) bond length is 1.55 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(6) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.53 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 Ga(3) 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 120 degrees geometry to one Ga(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Ga(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(1) atom. F(1) is bonded in a water-like geometry to two equivalent Ga(1) atoms. Linkers: 6 [O]P([O])([O])=O. Metal clusters: 6 [Ga]. The MOF has largest included sphere 5.91 A, density 2.19 g/cm3, surface area 2053.40 m2/g, accessible volume 0.22 cm3/g

TUMRUQ_clean

CuC15N5H9O4 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a distorted trigonal bipyramidal geometry to one N(2), one N(3), one N(4), one O(2), and one O(3) atom. The Cu(1)-N(2) bond length is 1.98 Å. The Cu(1)-N(3) bond length is 2.26 Å. The Cu(1)-N(4) bond length is 2.02 Å. The Cu(1)-O(2) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 2.03 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.51 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 distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.51 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(5) bond length is 1.41 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 C(6) atom. The C(4)-C(6) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(7) atom. The C(5)-C(7) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(2) atom. The C(6)-C(8) bond length is 1.39 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(5), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(6), one C(7), and one N(1) atom. The C(8)-N(1) bond length is 1.44 Å. In the ninth C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(10) and three equivalent H(4,5,6) atoms. The C(9)-C(10) bond length is 1.48 Å. All C(9)-H(4,5,6) bond lengths are 0.98 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one N(2) atom. The C(10)-N(1) bond length is 1.37 Å. The C(10)-N(2) bond length is 1.33 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(1), and one N(3) atom. The C(11)-C(12) bond length is 1.47 Å. The C(11)-N(1) bond length is 1.38 Å. The C(11)-N(3) bond length is 1.30 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one N(5) atom. The C(12)-N(4) bond length is 1.34 Å. The C(12)-N(5) bond length is 1.32 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(5), and one H(7) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-N(5) bond length is 1.35 Å. The C(13)-H(7) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(8) atom. The C(14)-H(8) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(9) atom. The C(15)-N(4) bond length is 1.34 Å. The C(15)-H(9) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(10), and one N(3) atom. The N(2)-N(3) bond length is 1.38 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(1), one C(11), and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(12), and one C(15) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(13) 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 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(4,5,6) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a 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 single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(2) atom. Linkers: 4 Cc1nnc(-c2ncccn2)n1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Cu]1(O[C]=O)[N][N][Cu](O[C]=O)(O[C]=O)[N][N]1. The MOF has largest included sphere 4.45 A, density 1.25 g/cm3, surface area 4000.77 m2/g, accessible volume 0.36 cm3/g

LUXDUE_clean

Zn7C30H6(NO2)12 crystallizes in the cubic Fm-3 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent O(1) atoms. All Zn(1)-N(1) bond lengths are 2.05 Å. All Zn(1)-O(1) bond lengths are 2.23 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Zn(2)-O(2) bond lengths are 2.08 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.37 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.23 Å. The C(2)-O(2) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to two equivalent N(1) and one H(1) atom. Both C(3)-N(1) bond lengths are 1.33 Å. The C(3)-H(1) bond length is 0.95 Å. N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one C(3) atom. H(1) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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 120 degrees geometry to one Zn(2) and one C(2) atom. Linkers: 26 [O]C(=O)C1=C(C([O])=O)N=C[N]1 ,22 [O]C(=O)[C]1N=CN=C1C([O])=O. Metal clusters: 56 [Zn]. The MOF has largest included sphere 13.67 A, density 1.04 g/cm3, surface area 3246.96 m2/g, accessible volume 0.68 cm3/g

RAZXIA04_clean

KCo3(C4O9)2(CH2)4 crystallizes in the tetragonal I-42d space group. The structure consists of thirty-two 02329_fluka molecules inside a KCo3(C4O9)2 framework. In the KCo3(C4O9)2 framework, K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. Both K(1)-O(1) bond lengths are 2.74 Å. Both K(1)-O(4) bond lengths are 2.68 Å. Both K(1)-O(6) bond lengths are 2.99 Å. Both K(1)-O(8) bond lengths are 2.78 Å. Both K(1)-O(9) bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(6), and three equivalent O(3) atoms to form edge-sharing CoO6 octahedra. The Co(1)-O(1) bond length is 2.14 Å. The Co(1)-O(4) bond length is 2.06 Å. The Co(1)-O(6) bond length is 2.02 Å. There are a spread of Co(1)-O(3) bond distances ranging from 2.07-2.21 Å. In the second Co site, Co(2) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(2) and two equivalent O(7) atoms. Both Co(2)-O(2) bond lengths are 1.96 Å. Both Co(2)-O(7) bond lengths are 1.99 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one O(3) atom. The C(3)-O(3) bond length is 1.39 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(5)-O(6) bond length is 1.29 Å. The C(5)-O(7) 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(4) and one O(5) atom. The C(6)-O(4) bond length is 1.26 Å. The C(6)-O(5) bond length is 1.20 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one K(1), one Co(1), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Co(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Co(1), and one C(6) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one K(1), one Co(1), and one C(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(2) and one C(5) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one K(1) and one O(9) atom. The O(8)-O(9) bond length is 0.82 Å. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one K(1) and one O(8) atom. Linkers: 16 [O]C(=O)CC([O])(CC([O])=O)C([O])=O. Metal clusters: 8 [K] ,24 [Co]. The MOF has largest included sphere 4.36 A, density 1.81 g/cm3, surface area 2254.80 m2/g, accessible volume 0.19 cm3/g

WEMHED_clean

CdC24N9H23O4(CH)2 crystallizes in the monoclinic C2/c space group. The structure consists of sixteen 02329_fluka molecules inside a CdC24N9H23O4 framework. In the CdC24N9H23O4 framework, Cd(1) is bonded in a distorted octahedral geometry to one N(1), one N(4), one N(9), one O(1), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.31 Å. The Cd(1)-N(4) bond length is 2.34 Å. The Cd(1)-N(9) bond length is 2.31 Å. The Cd(1)-O(1) bond length is 2.28 Å. The Cd(1)-O(3) bond length is 2.57 Å. The Cd(1)-O(4) 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 O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.41 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) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted 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 fifth 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 1.50 Å. In the sixth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.24 Å. The C(8)-O(4) bond length is 1.26 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(5) atom. The C(9)-N(1) bond length is 1.36 Å. The C(9)-N(2) bond length is 1.30 Å. The C(9)-H(5) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(6) atom. The C(10)-N(1) bond length is 1.31 Å. The C(10)-N(3) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a 3-coordinate geometry to one C(12), one N(3), one H(7), and one H(8) atom. The C(11)-C(12) bond length is 1.52 Å. The C(11)-N(3) bond length is 1.47 Å. The C(11)-H(7) bond length is 0.97 Å. The C(11)-H(8) bond length is 0.97 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(18) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(18) bond length is 1.39 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-C(15) bond length is 1.40 Å. In the twelfth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(13); one H(10); and two equivalent H(9,11) atoms. The C(14)-H(10) bond length is 0.96 Å. Both C(14)-H(9,11) bond lengths are 0.96 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(21) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(21) bond length is 1.52 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(20) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(20) bond length is 1.51 Å. In the fifteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(24) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-C(24) bond length is 1.50 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(12), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.52 Å. In the seventeenth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(18) and three equivalent H(12,13,14) atoms. All C(19)-H(12,13,14) bond lengths are 0.96 Å. In the eighteenth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(16); one H(17); and two equivalent H(15,16) atoms. The C(20)-H(17) bond length is 0.96 Å. Both C(20)-H(15,16) bond lengths are 0.96 Å. In the nineteenth C site, C(21) is bonded in a 3-coordinate geometry to one C(15), one N(6), one H(18), and one H(19) atom. The C(21)-N(6) bond length is 1.48 Å. The C(21)-H(18) bond length is 0.97 Å. The C(21)-H(19) bond length is 0.97 Å. In the twentieth C site, C(22) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(20) atom. The C(22)-N(4) bond length is 1.35 Å. The C(22)-N(5) bond length is 1.32 Å. The C(22)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(23) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(21) atom. The C(23)-N(4) bond length is 1.32 Å. The C(23)-N(6) bond length is 1.29 Å. The C(23)-H(21) bond length is 0.93 Å. In the twenty-second C site, C(24) is bonded in a 3-coordinate geometry to one C(17); one N(7); and two equivalent H(22,23) atoms. The C(24)-N(7) bond length is 1.46 Å. Both C(24)-H(22,23) bond lengths are 0.97 Å. In the twenty-third C site, C(25) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(24) atom. The C(25)-N(7) bond length is 1.33 Å. The C(25)-N(9) bond length is 1.30 Å. The C(25)-H(24) bond length is 0.93 Å. In the twenty-fourth C site, C(26) is bonded in a trigonal planar geometry to one N(8), one N(9), and one H(25) atom. The C(26)-N(8) bond length is 1.33 Å. The C(26)-N(9) bond length is 1.33 Å. The C(26)-H(25) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a water-like geometry to one C(9) and one N(3) atom. The N(2)-N(3) bond length is 1.35 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one C(10), one C(11), and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(22), and one C(23) atom. In the fifth N site, N(5) is bonded in a water-like geometry to one C(22) and one N(6) atom. The N(5)-N(6) bond length is 1.36 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one N(5) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one C(24), one C(25), 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 water-like geometry to one C(26) and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cd(1), one C(25), and one C(26) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) 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(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(9,11) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(12,13,14) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(15,16) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(22) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(22,23) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(25) is bonded in a single-bond geometry to one C(26) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cd(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1) and one C(8) atom. Linkers: 4 Cc1c(CN2[CH]N=C[N]2)c(C)c(Cn2cncn2)c(C)c1CN1[CH]N=C[N]1 ,4 [O]C(=O)c1ccccc1C([O])=O. Metal clusters: 4 O=[C]O[Cd]O[C]=O. The MOF has largest included sphere 4.38 A, density 1.34 g/cm3, surface area 4615.66 m2/g, accessible volume 0.25 cm3/g

AQIXUV_clean

(NiC17H11(NO3)2)2NiC20H14(NO2)2(CH)22(C4H3)4(C5H5O)12(H3(C2O)2)4 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-two 02329_fluka molecules, four isobutylene molecules, four methacrylic acid molecules, four schembl9685153 molecules, two NiC17H11(NO3)2 clusters, and one NiC20H14(NO2)2 cluster. In each NiC17H11(NO3)2 cluster, Ni(1) is bonded in a square pyramidal geometry to one N(2), one N(3), one O(2), one O(3), and one O(4) atom. The Ni(1)-N(2) bond length is 2.09 Å. The Ni(1)-N(3) bond length is 2.09 Å. The Ni(1)-O(2) bond length is 2.03 Å. The Ni(1)-O(3) bond length is 2.12 Å. The Ni(1)-O(4) bond length is 2.09 Å. There are seventeen inequivalent C sites. In the first C site, C(7) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(9) atom. The C(7)-C(15) bond length is 1.40 Å. The C(7)-C(17) bond length is 1.36 Å. The C(7)-C(9) bond length is 1.50 Å. In the second C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(2), and one O(9) atom. The C(9)-O(2) bond length is 1.27 Å. The C(9)-O(9) bond length is 1.25 Å. In the third C site, C(11) is bonded in a bent 120 degrees geometry to one C(36), one O(3), and one O(6) atom. The C(11)-C(36) bond length is 1.47 Å. The C(11)-O(3) bond length is 1.23 Å. The C(11)-O(6) bond length is 1.33 Å. In the fourth 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 1.32 Å. The C(13)-H(5) bond length is 0.93 Å. In the fifth C site, C(17) is bonded in a distorted single-bond geometry to one C(7) and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(54) atom. The C(14)-C(24) bond length is 1.36 Å. The C(14)-C(25) bond length is 1.49 Å. The C(14)-C(54) bond length is 1.36 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a distorted single-bond geometry to one C(14) and one H(13) atom. The C(24)-H(13) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(12), and one O(4) atom. The C(25)-O(12) bond length is 1.24 Å. The C(25)-O(4) bond length is 1.25 Å. In the tenth C site, C(36) is bonded in a trigonal planar geometry to one C(11), one C(43), and one C(56) atom. The C(36)-C(43) bond length is 1.40 Å. The C(36)-C(56) bond length is 1.38 Å. In the eleventh C site, C(39) is bonded in a distorted single-bond geometry to one C(43) and one H(26) atom. The C(39)-C(43) bond length is 1.41 Å. The C(39)-H(26) bond length is 0.93 Å. In the twelfth C site, C(44) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(28) atom. The C(44)-N(2) bond length is 1.32 Å. The C(44)-H(28) bond length is 0.93 Å. In the thirteenth C site, C(43) is bonded in a distorted trigonal planar geometry to one C(36), one C(39), and one H(27) atom. The C(43)-H(27) bond length is 0.93 Å. In the fourteenth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(29) atom. The C(46)-N(3) bond length is 1.33 Å. The C(46)-H(29) bond length is 0.93 Å. In the fifteenth C site, C(54) is bonded in a distorted single-bond geometry to one C(14) and one H(36) atom. The C(54)-H(36) bond length is 0.93 Å. In the sixteenth C site, C(56) is bonded in a single-bond geometry to one C(36) and one H(40) atom. The C(56)-H(40) bond length is 0.93 Å. In the seventeenth C site, C(63) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(47) atom. The C(63)-N(3) bond length is 1.34 Å. The C(63)-H(47) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(13), and one C(44) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(46), and one C(63) atom. There are eleven inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the fifth H site, H(26) is bonded in a single-bond geometry to one C(39) atom. In the sixth H site, H(28) is bonded in a single-bond geometry to one C(44) atom. In the seventh H site, H(29) is bonded in a single-bond geometry to one C(46) atom. In the eighth H site, H(27) is bonded in a single-bond geometry to one C(43) atom. In the ninth H site, H(36) is bonded in a single-bond geometry to one C(54) atom. In the tenth H site, H(40) is bonded in a single-bond geometry to one C(56) atom. In the eleventh H site, H(47) is bonded in a single-bond geometry to one C(63) atom. There are six inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(9) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(11) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(25) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one C(11) atom. In the fifth O site, O(9) is bonded in a single-bond geometry to one C(9) atom. In the sixth O site, O(12) is bonded in a single-bond geometry to one C(25) atom. In the NiC20H14(NO2)2 cluster, Ni(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Ni(2)-N(1) bond lengths are 2.15 Å. Both Ni(2)-O(1) bond lengths are 2.07 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.32 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(10), one C(4), and one C(6) atom. The C(2)-C(10) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.51 Å. The C(2)-C(6) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(27), one N(1), and one H(2) atom. The C(3)-C(27) bond length is 1.37 Å. The C(3)-N(1) bond length is 1.33 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(2), one O(1), and one O(7) atom. The C(4)-O(1) bond length is 1.23 Å. The C(4)-O(7) bond length is 1.29 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(16), one C(19), and one C(27) atom. The C(5)-C(16) bond length is 1.46 Å. The C(5)-C(19) bond length is 1.39 Å. The C(5)-C(27) 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) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the eighth C site, C(16) is bonded in a distorted single-bond geometry to one C(5) and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the ninth C site, C(19) is bonded in a distorted single-bond geometry to one C(5) and one H(10) atom. The C(19)-H(10) bond length is 0.93 Å. In the tenth C site, C(27) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(16) atom. The C(27)-H(16) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Ni(2), one C(1), and one C(3) atom. There are seven 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(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(7) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one C(27) 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 Ni(2) and one C(4) atom. In the second O site, O(7) is bonded in a single-bond geometry to one C(4) atom. Linkers: 1 [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]=CC(=[CH])[C][O].[CH][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].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C][CH].[C]=[C][CH][C]=[CH].[C]C.[C]C.[C]C(=[CH])[O].[C]C(=[C])C=[CH].[C]N([CH])[Ni].[C]N=[C].[C]O[C].[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][N].[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].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[Ni].[Ni].[Ni].[Ni].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Ni].[O][Ni]. Metal clusters: 1 [Ni]. The MOF has largest included sphere 8.65 A, density 0.93 g/cm3, surface area 5343.03 m2/g, accessible volume 0.58 cm3/g

IJIGOX_clean

Co2Ga3(PO4)5 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Co(1)-O(13) bond length is 1.86 Å. The Co(1)-O(14) bond length is 1.84 Å. The Co(1)-O(15) bond length is 1.86 Å. The Co(1)-O(16) bond length is 1.87 Å. In the second Co site, Co(2) is bonded to one O(17), one O(18), one O(19), and one O(20) atom to form CoO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Co(2)-O(17) bond length is 1.82 Å. The Co(2)-O(18) bond length is 1.84 Å. The Co(2)-O(19) bond length is 1.86 Å. The Co(2)-O(20) bond length is 1.83 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form GaO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ga(1)-O(1) bond length is 1.84 Å. The Ga(1)-O(2) bond length is 1.84 Å. The Ga(1)-O(3) bond length is 1.85 Å. The Ga(1)-O(4) bond length is 1.84 Å. In the second Ga site, Ga(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The Ga(2)-O(5) bond length is 1.85 Å. The Ga(2)-O(6) bond length is 1.84 Å. The Ga(2)-O(7) bond length is 1.82 Å. The Ga(2)-O(8) bond length is 1.87 Å. In the third Ga site, Ga(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(3)-O(10) bond length is 1.87 Å. The Ga(3)-O(11) bond length is 1.81 Å. The Ga(3)-O(12) bond length is 1.86 Å. The Ga(3)-O(9) bond length is 1.87 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(2)O4 tetrahedra, a cornercorner with one Ga(3)O4 tetrahedra, and corners with two equivalent Ga(1)O4 tetrahedra. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(13), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one Ga(1)O4 tetrahedra, and corners with two equivalent Ga(3)O4 tetrahedra. The P(2)-O(10) bond length is 1.50 Å. The P(2)-O(11) bond length is 1.50 Å. The P(2)-O(13) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(15), one O(16), one O(20), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra, a cornercorner with one Ga(2)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The P(3)-O(15) bond length is 1.51 Å. The P(3)-O(16) bond length is 1.52 Å. The P(3)-O(20) bond length is 1.51 Å. The P(3)-O(8) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(1), one O(12), one O(17), and one O(19) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra, a cornercorner with one Ga(3)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The P(4)-O(1) bond length is 1.51 Å. The P(4)-O(12) bond length is 1.51 Å. The P(4)-O(17) bond length is 1.52 Å. The P(4)-O(19) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(14), one O(18), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one Co(2)O4 tetrahedra, and corners with two equivalent Ga(2)O4 tetrahedra. The P(5)-O(14) bond length is 1.50 Å. The P(5)-O(18) bond length is 1.52 Å. The P(5)-O(5) bond length is 1.53 Å. The P(5)-O(6) bond length is 1.52 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(4) atom. In the second O site, O(2) is bonded in a bent 120 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 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 150 degrees geometry to one Ga(2) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(5) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Ga(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Co(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Co(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(4) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(3) atom. Linkers: 10 [O]P([O])([O])=O. Metal clusters: 6 [Ga] ,4 [Co]. The MOF has largest included sphere 6.17 A, density 2.02 g/cm3, surface area 2150.63 m2/g, accessible volume 0.24 cm3/g

POLBUN_clean

Ga3P3(O6F)2 crystallizes in the orthorhombic Pbca space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(11), one O(12), one O(4), one O(6), one F(1), and one F(2) atom to form GaO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The Ga(1)-O(11) bond length is 1.96 Å. The Ga(1)-O(12) bond length is 1.96 Å. The Ga(1)-O(4) bond length is 1.95 Å. The Ga(1)-O(6) bond length is 1.96 Å. The Ga(1)-F(1) bond length is 1.97 Å. The Ga(1)-F(2) bond length is 1.94 Å. In the second Ga site, Ga(2) is bonded to one O(10), one O(3), one O(5), one O(8), and one F(1) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. The Ga(2)-O(10) bond length is 1.86 Å. The Ga(2)-O(3) bond length is 1.84 Å. The Ga(2)-O(5) bond length is 1.83 Å. The Ga(2)-O(8) bond length is 1.98 Å. The Ga(2)-F(1) bond length is 1.99 Å. In the third Ga site, Ga(3) is bonded to one O(1), one O(2), one O(7), one O(9), and one F(2) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Ga(3)-O(1) bond length is 1.86 Å. The Ga(3)-O(2) bond length is 1.94 Å. The Ga(3)-O(7) bond length is 1.87 Å. The Ga(3)-O(9) bond length is 1.88 Å. The Ga(3)-F(2) bond length is 1.98 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and corners with two equivalent Ga(3)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4F trigonal bipyramid, and corners with two equivalent Ga(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-52°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.55 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(3) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 24 [Ga]. The MOF has largest included sphere 4.31 A, density 2.40 g/cm3, surface area 1875.01 m2/g, accessible volume 0.19 cm3/g

LACYOG_clean

Na2Zn3In4C80H38(NO5)6 crystallizes in the tetragonal P4/mbm space group. Na(1) is bonded in a distorted square pyramidal geometry to one O(8), two equivalent O(1), and two equivalent O(4) atoms. The Na(1)-O(8) bond length is 2.47 Å. Both Na(1)-O(1) bond lengths are 2.38 Å. Both Na(1)-O(4) bond lengths are 2.36 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Zn(2), two equivalent N(2), and two equivalent N(3) atoms. The Zn(1)-Zn(2) bond length is 0.75 Å. Both Zn(1)-N(2) bond lengths are 2.05 Å. Both Zn(1)-N(3) bond lengths are 2.08 Å. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Zn(1), two equivalent N(2), and two equivalent N(3) atoms. Both Zn(2)-N(2) bond lengths are 2.06 Å. Both Zn(2)-N(3) bond lengths are 2.08 Å. In the third Zn site, Zn(3) is bonded in a single-bond geometry to one Zn(3), two equivalent N(1), and two equivalent N(4) atoms. The Zn(3)-Zn(3) bond length is 0.79 Å. Both Zn(3)-N(1) bond lengths are 2.10 Å. Both Zn(3)-N(4) bond lengths are 2.08 Å. In(1) is bonded in a 8-coordinate geometry to one H(7), one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The In(1)-H(7) bond length is 1.71 Å. The In(1)-O(1) bond length is 2.36 Å. The In(1)-O(2) bond length is 2.22 Å. The In(1)-O(3) bond length is 2.12 Å. The In(1)-O(5) bond length is 2.17 Å. The In(1)-O(6) bond length is 2.20 Å. The In(1)-O(7) bond length is 2.42 Å. The In(1)-O(8) bond length is 2.09 Å. There are twenty-four inequivalent C sites. In the first C site, C(18) is bonded in a distorted trigonal planar geometry to one C(20), one C(21), and one N(1) atom. The C(18)-C(20) bond length is 1.40 Å. The C(18)-C(21) bond length is 1.42 Å. The C(18)-N(1) bond length is 1.36 Å. In the second C site, C(17) is bonded in a trigonal planar geometry to one C(20) and two equivalent C(14) atoms. The C(17)-C(20) bond length is 1.50 Å. Both C(17)-C(14) bond lengths are 1.39 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(8) atom. The C(1)-C(11) bond length is 1.50 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(8) bond length is 1.39 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(6) atom. The C(2)-C(10) bond length is 1.39 Å. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(6) bond length is 1.51 Å. In the fifth 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 0.95 Å. In the sixth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(12), one C(6), and one N(2) atom. The C(4)-C(12) bond length is 1.44 Å. The C(4)-C(6) bond length is 1.43 Å. The C(4)-N(2) bond length is 1.37 Å. In the seventh C site, C(5) is bonded in a distorted trigonal planar geometry to one C(13), one C(6), and one N(3) atom. The C(5)-C(13) bond length is 1.45 Å. The C(5)-C(6) bond length is 1.38 Å. The C(5)-N(3) bond length is 1.37 Å. In the eighth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. In the ninth C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(8), and one C(9) atom. The C(7)-C(10) bond length is 1.38 Å. The C(7)-C(8) bond length is 1.38 Å. The C(7)-C(9) bond length is 1.49 Å. In the tenth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(1), one C(7), and one H(2) atom. The C(8)-H(2) bond length is 0.95 Å. In the eleventh C site, C(9) is bonded in a bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.27 Å. The C(9)-O(2) bond length is 1.26 Å. In the twelfth C site, C(10) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(3) atom. The C(10)-H(3) bond length is 0.95 Å. In the thirteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(11)-O(3) bond length is 1.29 Å. The C(11)-O(4) bond length is 1.24 Å. In the fourteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(12)-H(4) bond length is 0.95 Å. In the fifteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(13)-H(5) bond length is 0.95 Å. In the sixteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(6) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(6) bond length is 0.95 Å. In the seventeenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(23) atom. The C(15)-C(16) bond length is 1.48 Å. The C(15)-C(23) bond length is 1.38 Å. In the eighteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(15), one O(6), and one O(7) atom. The C(16)-O(6) bond length is 1.28 Å. The C(16)-O(7) bond length is 1.24 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one N(4) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(22) bond length is 1.41 Å. The C(19)-N(4) bond length is 1.37 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(19) atom. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(18) and one H(8) atom. The C(21)-H(8) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(19) and one H(9) atom. The C(22)-H(9) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to two equivalent C(15) and one H(10) atom. The C(23)-H(10) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one H(12) and two equivalent O(5) atoms. The C(24)-H(12) bond length is 0.95 Å. Both C(24)-O(5) bond lengths are 1.24 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a 4-coordinate geometry to one Zn(1), one Zn(2), and two equivalent C(4) atoms. In the second N site, N(3) is bonded in a 4-coordinate geometry to one Zn(1), one Zn(2), and two equivalent C(5) atoms. In the third N site, N(4) is bonded in a 4-coordinate geometry to two equivalent Zn(3) and two equivalent C(19) atoms. In the fourth N site, N(1) is bonded in a distorted water-like geometry to two equivalent Zn(3) and two equivalent C(18) atoms. There are twelve inequivalent H sites. In the first H site, H(8) is bonded in a single-bond geometry to one C(21) atom. In the second H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(7) is bonded in a distorted single-bond geometry to one In(1) and one O(8) atom. The H(7)-O(8) bond length is 0.84 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 0.84 Å. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), two equivalent In(1), one H(11), and two equivalent H(7) atoms. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one In(1), and one C(9) atom. In the third O site, O(2) is bonded in an L-shaped geometry to one In(1) and one C(9) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one In(1) and one C(11) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(11) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one In(1) and one C(24) atom. In the seventh O site, O(6) is bonded in an L-shaped geometry to one In(1) and one C(16) atom. In the eighth O site, O(7) is bonded in a distorted single-bond geometry to one In(1) and one C(16) atom. Linkers: 6 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=C/C(=C(\c4cc(C([O])=O)cc(C([O])=O)c4)C4=N/C(=C(/c5cc(C([O])=O)cc(C([O])=O)c5)C5=CC=C([N]5)/C(c5cc(C([O])=O)cc(C([O])=O)c5)=C5/C=CC2=N5)C=C4)[N]3)c1. Metal clusters: 4 O.O=[C]O[In]O[CH]O[In]O[C]O[Na].[H].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O ,3 O.O=[C]O[In](O[C]O[Na])O[CH]O[In](O[C]=O)O[C]=O.[H].[O][C]=O.[O][C]=O ,1 O.O=[C]O[In](O[C]=O)O[CH]O[In]O[C]O[Na].[H].[O][C]=O.[O][C]=O.[O][C]=O ,4 [N][Zn]([N])[Zn]([N])[N] ,2 [N][Zn][Zn]([N])([N])[N]. RCSR code: msq. The MOF has largest included sphere 9.45 A, density 1.01 g/cm3, surface area 3337.60 m2/g, accessible volume 0.62 cm3/g

NAXLII_clean

Zn2C18P2H17(N3O4)2(CH2)3(CH)6 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules, six 02329_fluka molecules, and one Zn2C18P2H17(N3O4)2 cluster. In the Zn2C18P2H17(N3O4)2 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(5), one O(2), and one O(8) atom to form ZnN2O2 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra and a cornercorner with one P(2)O4 tetrahedra. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-N(5) bond length is 2.01 Å. The Zn(1)-O(2) bond length is 1.92 Å. The Zn(1)-O(8) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded in a trigonal non-coplanar geometry to one N(3), one O(4), and one O(7) atom. The Zn(2)-N(3) bond length is 2.01 Å. The Zn(2)-O(4) bond length is 1.95 Å. The Zn(2)-O(7) bond length is 1.96 Å. There are eighteen 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(3) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.36 Å. The C(1)-H(3) bond length is 0.95 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(4,5,14) atoms. The C(2)-N(2) bond length is 1.49 Å. Both C(2)-H(4,5,14) bond lengths are 0.99 Å. In the third 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 1.39 Å. The C(4)-N(2) bond length is 1.38 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-N(1) bond length is 1.41 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(8) atom. The C(6)-H(8) bond length is 0.95 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(11) atom. The C(9)-H(11) bond length is 0.95 Å. In the seventh C site, C(10) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(12) atom. The C(10)-N(3) bond length is 1.31 Å. The C(10)-N(4) bond length is 1.34 Å. The C(10)-H(12) bond length is 0.95 Å. In the eighth C site, C(11) is bonded in a 3-coordinate geometry to one N(4); one H(13); and one H(4,5,14) atom. The C(11)-N(4) bond length is 1.46 Å. The C(11)-H(13) bond length is 0.99 Å. The C(11)-H(4,5,14) bond length is 0.99 Å. In the ninth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one N(4) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.40 Å. The C(13)-N(4) bond length is 1.39 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(17) atom. The C(14)-H(17) bond length is 0.95 Å. In the eleventh C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(20) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-H(20) bond length is 0.95 Å. In the twelfth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one C(17), and one N(3) atom. The C(18)-N(3) bond length is 1.39 Å. In the thirteenth C site, C(19) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(21) atom. The C(19)-N(5) bond length is 1.32 Å. The C(19)-N(6) bond length is 1.36 Å. The C(19)-H(21) bond length is 0.95 Å. In the fourteenth C site, C(20) is bonded in a 3-coordinate geometry to one N(6) and two equivalent H(22,23) atoms. The C(20)-N(6) bond length is 1.47 Å. Both C(20)-H(22,23) bond lengths are 0.99 Å. In the fifteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(23), one C(27), and one N(6) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-C(27) bond length is 1.40 Å. The C(22)-N(6) bond length is 1.38 Å. In the sixteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(26) atom. The C(23)-H(26) bond length is 0.95 Å. In the seventeenth C site, C(26) is bonded in a distorted single-bond geometry to one C(27) and one H(29) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-H(29) bond length is 0.95 Å. In the eighteenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(22), one C(26), and one N(5) atom. The C(27)-N(5) bond length is 1.40 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)N2O2 tetrahedra. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)N2O2 tetrahedra. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.52 Å. There are six 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(2) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(10), and one C(18) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(13) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(19), and one C(27) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(22) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.67 Å. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(6) atom. The H(2)-O(3) bond length is 1.57 Å. The H(2)-O(6) bond length is 0.94 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4,5,14) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(22,23) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(26) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(29) is bonded in a single-bond geometry to one C(26) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one H(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. Linkers: 5 c1ccc2c(c1)ncn2CCCCn1cnc2ccccc21 ,2 [CH]c1ncn(CCCCn2cnc3ccccc32)c1[CH]. Metal clusters: 1 O=[P@]1(O)O[Zn]O[P@](=O)(O)O[Zn]O[P@](=O)(O)O[Zn]O[P@@](=O)(O)O[Zn]O1. The MOF has largest included sphere 5.87 A, density 1.23 g/cm3, surface area 4666.16 m2/g, accessible volume 0.36 cm3/g

HABKOM_clean

VGa2(PO4)3 crystallizes in the monoclinic P2_1/c space group. V(1) is bonded in a square co-planar geometry to one O(1), one O(12), one O(3), and one O(6) atom. The V(1)-O(1) bond length is 1.98 Å. The V(1)-O(12) bond length is 1.98 Å. The V(1)-O(3) bond length is 1.97 Å. The V(1)-O(6) bond length is 1.98 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(1)-O(4) bond length is 1.80 Å. The Ga(1)-O(5) bond length is 1.81 Å. The Ga(1)-O(7) bond length is 1.83 Å. The Ga(1)-O(9) bond length is 1.83 Å. In the second Ga site, Ga(2) is bonded to one O(10), one O(11), one O(2), and one O(8) atom to form GaO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.82 Å. The Ga(2)-O(11) bond length is 1.83 Å. The Ga(2)-O(2) bond length is 1.83 Å. The Ga(2)-O(8) bond length is 1.90 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra and a cornercorner with one Ga(2)O4 trigonal pyramid. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4 tetrahedra and a cornercorner with one Ga(2)O4 trigonal pyramid. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra and corners with two equivalent Ga(2)O4 trigonal pyramids. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.50 Å. The P(3)-O(9) bond length is 1.54 Å. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the second O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the third O site, O(11) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the ninth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the tenth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the eleventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the twelfth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. Linkers: 12 [O]P([O])([O])=O. Metal clusters: 4 [V] ,8 [Ga]. The MOF has largest included sphere 4.47 A, density 2.18 g/cm3, surface area 2257.13 m2/g, accessible volume 0.21 cm3/g

SEHMIC_clean

Yb2Ru2C23H11(N9O5)2CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a Yb2Ru2C23H11(N9O5)2 framework. In the Yb2Ru2C23H11(N9O5)2 framework, there are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one N(11), one N(9), one O(1), one O(2), one O(3), one O(4), and one O(8) atom. The Yb(1)-N(11) bond length is 2.32 Å. The Yb(1)-N(9) bond length is 2.32 Å. The Yb(1)-O(1) bond length is 2.36 Å. The Yb(1)-O(2) bond length is 2.37 Å. The Yb(1)-O(3) bond length is 2.26 Å. The Yb(1)-O(4) bond length is 2.34 Å. The Yb(1)-O(8) bond length is 2.43 Å. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to one N(10), one N(12), one N(14), one N(15), one O(5), and one O(6) atom. The Yb(2)-N(10) bond length is 2.31 Å. The Yb(2)-N(12) bond length is 2.35 Å. The Yb(2)-N(14) bond length is 2.35 Å. The Yb(2)-N(15) bond length is 2.37 Å. The Yb(2)-O(5) bond length is 2.36 Å. The Yb(2)-O(6) bond length is 2.50 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in an octahedral geometry to one C(17), one C(18), one C(19), one C(20), one N(1), and one N(3) atom. The Ru(1)-C(17) bond length is 2.03 Å. The Ru(1)-C(18) bond length is 1.96 Å. The Ru(1)-C(19) bond length is 1.98 Å. The Ru(1)-C(20) bond length is 2.02 Å. The Ru(1)-N(1) bond length is 2.11 Å. The Ru(1)-N(3) bond length is 2.10 Å. In the second Ru site, Ru(2) is bonded in an octahedral geometry to one C(21), one C(22), one C(23), one C(24), one N(5), and one N(7) atom. The Ru(2)-C(21) bond length is 2.03 Å. The Ru(2)-C(22) bond length is 1.98 Å. The Ru(2)-C(23) bond length is 1.95 Å. The Ru(2)-C(24) bond length is 2.03 Å. The Ru(2)-N(5) bond length is 2.10 Å. The Ru(2)-N(7) bond length is 2.11 Å. There are twenty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(3)-N(2) bond length is 1.32 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one N(1) and one N(2) atom. The C(4)-N(1) bond length is 1.36 Å. The C(4)-N(2) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(3), and one H(4) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(3) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(6) atom. The C(7)-N(4) bond length is 1.35 Å. The C(7)-H(6) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(3) and one N(4) atom. The C(8)-N(3) bond length is 1.34 Å. The C(8)-N(4) bond length is 1.32 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(7) atom. The C(9)-N(5) bond length is 1.34 Å. The C(9)-H(7) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(9) atom. The C(11)-N(6) bond length is 1.28 Å. The C(11)-H(9) bond length is 0.95 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(16), one N(5), and one N(6) atom. The C(12)-C(16) bond length is 1.47 Å. The C(12)-N(5) bond length is 1.35 Å. The C(12)-N(6) bond length is 1.32 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(7), and one H(10) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-N(7) bond length is 1.35 Å. The C(13)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(11) atom. The C(14)-C(15) bond length is 1.29 Å. The C(14)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one N(8), and one H(12) atom. The C(15)-N(8) bond length is 1.36 Å. The C(15)-H(12) bond length is 0.95 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(12), one N(7), and one N(8) atom. The C(16)-N(7) bond length is 1.31 Å. The C(16)-N(8) bond length is 1.34 Å. In the sixteenth C site, C(17) is bonded in a linear geometry to one Ru(1) and one N(9) atom. The C(17)-N(9) bond length is 1.17 Å. In the seventeenth C site, C(18) is bonded in a linear geometry to one Ru(1) and one N(10) atom. The C(18)-N(10) bond length is 1.15 Å. In the eighteenth C site, C(19) is bonded in a linear geometry to one Ru(1) and one N(11) atom. The C(19)-N(11) bond length is 1.15 Å. In the nineteenth C site, C(20) is bonded in a linear geometry to one Ru(1) and one N(12) atom. The C(20)-N(12) bond length is 1.15 Å. In the twentieth C site, C(21) is bonded in a linear geometry to one Ru(2) and one N(13) atom. The C(21)-N(13) bond length is 1.16 Å. In the twenty-first C site, C(22) is bonded in a linear geometry to one Ru(2) and one N(14) atom. The C(22)-N(14) bond length is 1.15 Å. In the twenty-second C site, C(23) is bonded in a linear geometry to one Ru(2) and one N(15) atom. The C(23)-N(15) bond length is 1.16 Å. In the twenty-third C site, C(24) is bonded in a linear geometry to one Ru(2) and one N(16) atom. The C(24)-N(16) bond length is 1.17 Å. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ru(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(3) and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ru(1), one C(5), and one C(8) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ru(2), one C(12), and one C(9) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ru(2), one C(13), and one C(16) atom. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one C(15) and one C(16) atom. In the ninth N site, N(9) is bonded in a linear geometry to one Yb(1) and one C(17) atom. In the tenth N site, N(10) is bonded in a bent 150 degrees geometry to one Yb(2) and one C(18) atom. In the eleventh N site, N(11) is bonded in a linear geometry to one Yb(1) and one C(19) atom. In the twelfth N site, N(12) is bonded in a bent 150 degrees geometry to one Yb(2) and one C(20) atom. In the thirteenth N site, N(13) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth N site, N(14) is bonded in a linear geometry to one Yb(2) and one C(22) atom. In the fifteenth N site, N(15) is bonded in a bent 150 degrees geometry to one Yb(2) and one C(23) atom. In the sixteenth N site, N(16) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. The N(17)-O(5) bond length is 1.30 Å. The N(17)-O(6) bond length is 1.26 Å. The N(17)-O(7) bond length is 1.20 Å. In the eighteenth N site, N(18) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. The N(18)-O(10) bond length is 1.22 Å. The N(18)-O(8) bond length is 1.38 Å. The N(18)-O(9) bond length is 1.26 Å. There are eleven 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. 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(9) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(15) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Yb(1) and one O(2) atom. The O(1)-O(2) bond length is 0.87 Å. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Yb(1) and one O(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Yb(1) and one O(4) atom. The O(3)-O(4) bond length is 0.68 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Yb(1) and one O(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Yb(2) and one N(17) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Yb(2) and one N(17) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(17) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one N(18) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one N(18) and one O(10) atom. The O(9)-O(10) bond length is 0.91 Å. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one N(18) and one O(9) atom. Linkers: 1 [O]N1OON([O])OO1. Metal clusters: 4 [Yb] ,4 [Ru]. The MOF has largest included sphere 4.11 A, density 1.86 g/cm3, surface area 3119.67 m2/g, accessible volume 0.20 cm3/g

LONWIW_clean

MgH4(C4O3)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four MgH4(C4O3)2 clusters. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted T-shaped geometry to one O(1), one O(13), and one O(7) atom. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(13) bond length is 2.03 Å. The Mg(1)-O(7) bond length is 2.05 Å. In the second Mg site, Mg(2) is bonded in an octahedral geometry to one O(14), one O(19), one O(2), one O(25), one O(33), and one O(8) atom. The Mg(2)-O(14) bond length is 2.04 Å. The Mg(2)-O(19) bond length is 2.04 Å. The Mg(2)-O(2) bond length is 2.04 Å. The Mg(2)-O(25) bond length is 2.04 Å. The Mg(2)-O(33) bond length is 2.05 Å. The Mg(2)-O(8) bond length is 2.05 Å. In the third Mg site, Mg(3) is bonded in a distorted T-shaped geometry to one O(20), one O(26), and one O(34) atom. The Mg(3)-O(20) bond length is 2.02 Å. The Mg(3)-O(26) bond length is 2.02 Å. The Mg(3)-O(34) bond length is 2.06 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one O(5) atom. The C(3)-O(5) bond length is 1.37 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(14) atom. The C(7)-H(14) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(9)-C(10) bond length is 1.50 Å. The C(9)-O(7) bond length is 1.26 Å. The C(9)-O(8) bond length is 1.26 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(15) bond length is 1.39 Å. In the seventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one O(11) atom. The C(11)-O(11) bond length is 1.36 Å. In the eighth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(16) atom. The C(15)-H(16) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(13), and one O(14) atom. The C(17)-C(18) bond length is 1.49 Å. The C(17)-O(13) bond length is 1.25 Å. The C(17)-O(14) 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 1.40 Å. The C(18)-C(23) bond length is 1.40 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one O(17) atom. The C(19)-O(17) bond length is 1.37 Å. In the twelfth C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(18) atom. The C(23)-H(18) bond length is 0.93 Å. In the thirteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(19), and one O(20) atom. The C(25)-C(26) bond length is 1.49 Å. The C(25)-O(19) bond length is 1.27 Å. The C(25)-O(20) bond length is 1.25 Å. In the fourteenth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(31) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-C(31) bond length is 1.39 Å. In the fifteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one O(23) atom. The C(27)-O(23) bond length is 1.37 Å. In the sixteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(26) and one H(20) atom. The C(31)-H(20) bond length is 0.93 Å. In the seventeenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(25), and one O(26) atom. The C(33)-C(34) bond length is 1.49 Å. The C(33)-O(25) bond length is 1.27 Å. The C(33)-O(26) bond length is 1.25 Å. In the eighteenth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(36) atom. The C(34)-C(35) bond length is 1.40 Å. The C(34)-C(36) bond length is 1.40 Å. In the nineteenth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one O(27) atom. The C(35)-O(27) bond length is 1.37 Å. In the twentieth C site, C(36) is bonded in a distorted single-bond geometry to one C(34) and one H(21) atom. The C(36)-H(21) bond length is 0.93 Å. In the twenty-first C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(23) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-H(23) bond length is 0.93 Å. In the twenty-second C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.40 Å. The C(45)-C(48) bond length is 1.50 Å. In the twenty-third C site, C(46) is bonded in a distorted single-bond geometry to one C(45) and one O(36) atom. The C(46)-O(36) bond length is 1.36 Å. In the twenty-fourth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(45), one O(33), and one O(34) atom. The C(48)-O(33) bond length is 1.26 Å. The C(48)-O(34) bond length is 1.26 Å. There are twelve 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(3) is bonded in a single-bond geometry to one O(11) atom. The H(3)-O(11) bond length is 0.85 Å. In the third H site, H(5) is bonded in a distorted single-bond geometry to one O(17) atom. The H(5)-O(17) bond length is 0.89 Å. In the fourth H site, H(7) is bonded in a single-bond geometry to one O(23) atom. The H(7)-O(23) bond length is 0.91 Å. In the fifth H site, H(9) is bonded in a single-bond geometry to one O(27) atom. The H(9)-O(27) bond length is 0.77 Å. In the sixth H site, H(12) is bonded in a single-bond geometry to one O(36) atom. The H(12)-O(36) bond length is 0.84 Å. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(36) atom. In the twelfth H site, H(23) is bonded in a single-bond geometry to one C(44) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one C(1) atom. In the third O site, O(5) is bonded in a water-like geometry to one C(3) and one H(1) atom. In the fourth O site, O(7) is bonded in a distorted single-bond geometry to one Mg(1) and one C(9) atom. In the fifth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one C(9) atom. In the sixth O site, O(11) is bonded in a water-like geometry to one C(11) and one H(3) atom. In the seventh O site, O(13) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(17) atom. In the eighth O site, O(14) is bonded in a 2-coordinate geometry to one Mg(2) and one C(17) atom. In the ninth O site, O(17) is bonded in a water-like geometry to one C(19) and one H(5) atom. In the tenth O site, O(19) is bonded in a 2-coordinate geometry to one Mg(2) and one C(25) atom. In the eleventh O site, O(20) is bonded in a bent 150 degrees geometry to one Mg(3) and one C(25) atom. In the twelfth O site, O(23) is bonded in a water-like geometry to one C(27) and one H(7) atom. In the thirteenth O site, O(25) is bonded in a bent 150 degrees geometry to one Mg(2) and one C(33) atom. In the fourteenth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Mg(3) and one C(33) atom. In the fifteenth O site, O(27) is bonded in a water-like geometry to one C(35) and one H(9) atom. In the sixteenth O site, O(33) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one C(48) atom. In the seventeenth O site, O(34) is bonded in a distorted single-bond geometry to one Mg(3) and one C(48) atom. In the eighteenth O site, O(36) is bonded in a water-like geometry to one C(46) and one H(12) atom. Linkers: 12 [O]C(=O)c1cc(O)c(C([O])=O)cc1O. Metal clusters: 2 O=[C]O[Mg]O[C]=O.[C]1O[Mg]O[C]O[Mg]O1.[O][C]=O.[O][C]=O ,2 O=[C]O[Mg]O[C]O[Mg]O[C]O[Mg]O[C]=O.[O][C]=O.[O][C]=O. RCSR code: pcu. The MOF has largest included sphere 6.33 A, density 0.83 g/cm3, surface area 4311.47 m2/g, accessible volume 0.68 cm3/g

NUDMOQ_clean

Mg3C14H8(NO5)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(1), one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form MgNO5 octahedra that share a cornercorner with one Mg(2)O6 octahedra, an edgeedge with one Mg(1)NO5 octahedra, and an edgeedge with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. The Mg(1)-N(1) bond length is 2.23 Å. The Mg(1)-O(1) bond length is 2.12 Å. The Mg(1)-O(2) bond length is 2.06 Å. The Mg(1)-O(3) bond length is 2.09 Å. There is one shorter (2.06 Å) and one longer (2.08 Å) Mg(1)-O(5) bond length. In the second Mg site, Mg(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. Both Mg(2)-O(1) bond lengths are 2.07 Å. Both Mg(2)-O(4) bond lengths are 2.03 Å. Both Mg(2)-O(5) bond lengths are 2.11 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one N(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.35 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(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 1.03 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(7) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 1.02 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees 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 0.96 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(4) bond length is 1.26 Å. N(1) is bonded in a trigonal planar geometry to one Mg(1), one C(1), and one C(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.74 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(1), and one H(1) atom. Linkers: 8 [O]C(=O)c1ccnc(C([O])=O)c1. Metal clusters: 12 [Mg]. The MOF has largest included sphere 6.60 A, density 1.16 g/cm3, surface area 3600.57 m2/g, accessible volume 0.45 cm3/g

PIGHIX_clean

Cu3C38H22(N3O4)2(CH)10 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty 02329_fluka molecules and four Cu3C38H22(N3O4)2 clusters. In each Cu3C38H22(N3O4)2 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 one N(1), one N(2), one O(1), and one O(3) atom. The Cu(1)-N(1) bond length is 2.02 Å. The Cu(1)-N(2) bond length is 2.00 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.93 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent N(3), two equivalent O(1), and two equivalent O(4) atoms. Both Cu(2)-N(3) bond lengths are 2.01 Å. Both Cu(2)-O(1) bond lengths are 2.61 Å. Both Cu(2)-O(4) bond lengths are 1.93 Å. There are nineteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-C(1) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.94 Å. In the second 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 1.41 Å. The C(7)-C(6) bond length is 1.44 Å. The C(7)-C(8) bond length is 1.40 Å. In the third 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 0.94 Å. In the fourth 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 1.40 Å. The C(9)-H(7) bond length is 0.94 Å. In the fifth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(8) atom. The C(10)-N(2) bond length is 1.32 Å. The C(10)-H(8) bond length is 0.94 Å. In the sixth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(7), and one N(2) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-N(2) bond length is 1.36 Å. In the seventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(4), and one N(1) atom. The C(12)-C(4) bond length is 1.41 Å. The C(12)-N(1) bond length is 1.35 Å. In the eighth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(13)-N(3) bond length is 1.33 Å. The C(13)-H(9) bond length is 0.94 Å. In the ninth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(11) bond length is 0.94 Å. In the tenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(18) atom. The C(16)-C(17) bond length is 1.44 Å. The C(16)-C(18) bond length is 1.40 Å. In the eleventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(17)-H(12) bond length is 0.94 Å. In the twelfth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one N(3) atom. The C(18)-C(18) bond length is 1.43 Å. The C(18)-N(3) bond length is 1.36 Å. In the thirteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(19)-O(1) bond length is 1.29 Å. The C(19)-O(2) bond length is 1.23 Å. In the fourteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(22)-O(3) bond length is 1.25 Å. The C(22)-O(4) bond length is 1.26 Å. In the fifteenth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.94 Å. In the sixteenth C site, C(3) is bonded in a single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(3) bond length is 0.94 Å. In the seventeenth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.42 Å. In the eighteenth 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 0.94 Å. In the nineteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(6)-H(5) bond length is 0.94 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(12) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(11) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(13), and one C(18) atom. There are eleven 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(13) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(17) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one Cu(2), and one C(19) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(19) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(22) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one C(22) atom. Linkers: 8 [O]C(=O)/C=C/C=C/C([O])=O ,6 c1cnc2c(c1)ccc1cccnc12. Metal clusters: 4 O=[C]O[Cu]O[C]O[Cu]O[C]O[Cu]O[C]=O. RCSR code: dia. The MOF has largest included sphere 4.25 A, density 1.26 g/cm3, surface area 4326.89 m2/g, accessible volume 0.41 cm3/g

SUFHIM_clean

Na2ZnH2(CO)10(CH)2 crystallizes in the trigonal R-3c space group. The structure consists of thirty-six 02329_fluka molecules inside a Na2ZnH2(CO)10 framework. In the Na2ZnH2(CO)10 framework, there are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NaO6 octahedra that share corners with two equivalent Zn(1)O4 tetrahedra. Both Na(1)-O(1) bond lengths are 2.54 Å. Both Na(1)-O(2) bond lengths are 2.36 Å. Both Na(1)-O(4) bond lengths are 2.40 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. Both Na(2)-O(3) bond lengths are 2.54 Å. Both Na(2)-O(5) bond lengths are 2.70 Å. Zn(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 85°. Both Zn(1)-O(1) bond lengths are 1.95 Å. Both Zn(1)-O(3) bond lengths are 1.95 Å. There are five inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one O(5) atom. The C(3)-O(5) bond length is 1.37 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(5)-C(6) bond length is 1.35 Å. The C(5)-H(2) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one O(5) atom. The C(6)-C(1) bond length is 1.47 Å. The C(6)-O(5) bond length is 1.37 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.23 Å. In the fifth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.29 Å. The C(2)-O(4) bond length is 1.23 Å. H(2) is bonded in a single-bond geometry to one C(5) atom. There are five inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Zn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(2), one Zn(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Na(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(2), one C(3), and one C(6) atom. Linkers: 36 [O]C(=O)c1ccc(C([O])=O)o1. Metal clusters: 36 [Na] ,18 [Zn]. The MOF has largest included sphere 10.79 A, density 1.06 g/cm3, surface area 3230.15 m2/g, accessible volume 0.59 cm3/g

PAPVEJ_clean

ErC23H20(SO3)2(CH)4 crystallizes in the monoclinic P2_1/c space group. The structure consists of sixteen 02329_fluka molecules inside a ErC23H20(SO3)2 framework. In the ErC23H20(SO3)2 framework, Er(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Er(1)-O(1) bond length is 2.52 Å. The Er(1)-O(2) bond length is 2.25 Å. The Er(1)-O(3) bond length is 2.33 Å. The Er(1)-O(4) bond length is 2.31 Å. The Er(1)-O(5) bond length is 2.30 Å. There is one shorter (2.32 Å) and one longer (2.52 Å) Er(1)-O(6) bond length. There are twenty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(5) atom. The C(1)-C(5) bond length is 1.51 Å. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(5) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(2)-C(6) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(19), one C(6), and one S(1) atom. The C(3)-C(19) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.41 Å. The C(3)-S(1) bond length is 1.76 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(4) atom. The C(5)-C(10) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(9) atom. The C(6)-C(9) bond length is 1.51 Å. In the seventh C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.25 Å. The C(9)-O(4) bond length is 1.25 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(16), one C(5), and one S(2) atom. The C(10)-C(16) bond length is 1.39 Å. The C(10)-S(2) bond length is 1.79 Å. In the ninth C site, C(11) is bonded in a water-like geometry to one C(15); two equivalent H(5,6); and one S(2) atom. The C(11)-C(15) bond length is 1.51 Å. Both C(11)-H(5,6) bond lengths are 0.97 Å. The C(11)-S(2) bond length is 1.82 Å. In the tenth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(14); one H(7); and two equivalent H(8,9) atoms. The C(12)-C(14) bond length is 1.51 Å. The C(12)-H(7) bond length is 0.96 Å. Both C(12)-H(8,9) bond lengths are 0.96 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(22) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(17) bond length is 1.51 Å. The C(13)-C(22) bond length is 1.39 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(24) atom. The C(14)-C(24) bond length is 1.40 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(18), and one C(24) atom. The C(15)-C(18) bond length is 1.40 Å. The C(15)-C(24) bond length is 1.39 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(10) and one H(10) atom. The C(16)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a water-like geometry to one C(13); two equivalent H(11,12); and one S(1) atom. Both C(17)-H(11,12) bond lengths are 0.97 Å. The C(17)-S(1) bond length is 1.82 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(15), one C(22), and one C(26) atom. The C(18)-C(22) bond length is 1.40 Å. The C(18)-C(26) bond length is 1.51 Å. In the seventeenth C site, C(19) is bonded in a distorted single-bond geometry to one C(3) and one H(13) atom. The C(19)-H(13) bond length is 0.93 Å. In the eighteenth C site, C(22) is bonded in a trigonal planar geometry to one C(13), one C(18), and one C(23) atom. The C(22)-C(23) bond length is 1.52 Å. In the nineteenth C site, C(23) is bonded in a trigonal non-coplanar geometry to one C(22); one H(16); and two equivalent H(17,18) atoms. The C(23)-H(16) bond length is 0.96 Å. Both C(23)-H(17,18) bond lengths are 0.96 Å. In the twentieth C site, C(24) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(25) atom. The C(24)-C(25) bond length is 1.51 Å. In the twenty-first C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(24); one H(19); and two equivalent H(20,21) atoms. The C(25)-H(19) bond length is 0.96 Å. Both C(25)-H(20,21) bond lengths are 0.96 Å. In the twenty-second C site, C(26) is bonded in a trigonal non-coplanar geometry to one C(18); one H(22); and two equivalent H(23,24) atoms. The C(26)-H(22) bond length is 0.96 Å. Both C(26)-H(23,24) bond lengths are 0.96 Å. In the twenty-third C site, C(27) is bonded in a bent 120 degrees geometry to one O(1) and one O(6) atom. The C(27)-O(1) bond length is 1.25 Å. The C(27)-O(6) bond length is 1.25 Å. There are fourteen 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(5,6) is bonded in a single-bond geometry to one C(11) 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(8,9) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(11,12) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(17,18) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(20,21) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(22) is bonded in a single-bond geometry to one C(26) atom. In the fourteenth H site, H(23,24) is bonded in a single-bond geometry to one C(26) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(17) and one C(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one C(10) and one C(11) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Er(1) and one C(27) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Er(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one C(27) atom. Linkers: 4 Cc1c(C)c(CSc2ccccc2C([O])=O)c(C)c(C)c1CSc1ccccc1C([O])=O. Metal clusters: 4 [Er]. The MOF has largest included sphere 4.81 A, density 1.47 g/cm3, surface area 3903.84 m2/g, accessible volume 0.26 cm3/g

TIFZIR_clean

Zn3P4(HO3)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Zn(1)-O(1) bond length is 1.97 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(5) bond length is 1.92 Å. The Zn(1)-O(6) bond length is 1.91 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. Both Zn(2)-O(3) bond lengths are 1.93 Å. Both Zn(2)-O(4) bond lengths are 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-H(1) bond length is 1.33 Å. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.51 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(2)-H(2) bond length is 1.30 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.50 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 bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Zn]. The MOF has largest included sphere 5.06 A, density 1.49 g/cm3, surface area 3122.44 m2/g, accessible volume 0.38 cm3/g

QODHUO10_clean

Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(11), one N(4), and one N(8) atom. The Ag(1)-N(11) bond length is 2.28 Å. The Ag(1)-N(4) bond length is 2.26 Å. The Ag(1)-N(8) bond length is 2.30 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one N(10), one N(2), and one N(5) atom. The Ag(2)-N(10) bond length is 2.29 Å. The Ag(2)-N(2) bond length is 2.25 Å. The Ag(2)-N(5) bond length is 2.33 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(6), one N(12), and one N(7) atom. The C(1)-C(6) bond length is 1.49 Å. The C(1)-N(12) bond length is 1.33 Å. The C(1)-N(7) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(1) atom. The C(2)-N(8) bond length is 1.35 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(20) and one H(3) atom. The C(4)-C(20) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(5)-N(2) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(14), and one C(9) atom. The C(6)-C(14) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.38 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(5,12) atom. The C(8)-N(5) bond length is 1.34 Å. The C(8)-H(5,12) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(27), one C(6), and one H(6) atom. The C(9)-C(27) bond length is 1.39 Å. The C(9)-H(6) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a trigonal planar geometry to one C(17), one C(32), and one C(34) atom. The C(11)-C(17) bond length is 1.50 Å. The C(11)-C(32) bond length is 1.38 Å. The C(11)-C(34) bond length is 1.39 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(28), one C(6), and one H(9) atom. The C(14)-C(28) bond length is 1.37 Å. The C(14)-H(9) bond length is 0.93 Å. In the tenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(10) atom. The C(16)-N(8) bond length is 1.34 Å. The C(16)-H(10) bond length is 0.93 Å. In the eleventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(1), and one N(12) atom. The C(17)-N(1) bond length is 1.33 Å. The C(17)-N(12) bond length is 1.33 Å. In the twelfth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(19)-N(2) bond length is 1.35 Å. The C(19)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(20) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(4) atom. The C(20)-C(22) bond length is 1.49 Å. The C(20)-C(26) bond length is 1.40 Å. In the fourteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(5,12) atom. The C(21)-N(5) bond length is 1.35 Å. The C(21)-H(5,12) bond length is 0.93 Å. In the fifteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(20), one N(1), and one N(7) atom. The C(22)-N(1) bond length is 1.35 Å. The C(22)-N(7) bond length is 1.34 Å. In the sixteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(13) atom. The C(23)-N(11) bond length is 1.34 Å. The C(23)-H(13) bond length is 0.93 Å. In the seventeenth C site, C(26) is bonded in a distorted single-bond geometry to one C(20) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(9), one N(4), and one H(16) atom. The C(27)-N(4) bond length is 1.33 Å. The C(27)-H(16) bond length is 0.93 Å. In the nineteenth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(14), one N(4), and one H(17) atom. The C(28)-N(4) bond length is 1.34 Å. The C(28)-H(17) bond length is 0.93 Å. In the twentieth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(18) atom. The C(29)-N(10) bond length is 1.34 Å. The C(29)-H(18) bond length is 0.93 Å. In the twenty-first C site, C(32) is bonded in a distorted single-bond geometry to one C(11) and one H(20) atom. The C(32)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(21) atom. The C(33)-N(11) bond length is 1.34 Å. The C(33)-H(21) bond length is 0.93 Å. In the twenty-third C site, C(34) is bonded in a distorted single-bond geometry to one C(11), one C(36), and one H(22) atom. The C(34)-C(36) bond length is 1.38 Å. The C(34)-H(22) bond length is 0.93 Å. In the twenty-fourth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(34), one N(10), and one H(24) atom. The C(36)-N(10) bond length is 1.35 Å. The C(36)-H(24) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(17) and one C(22) atom. In the second N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(21), and one C(8) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Ag(1), one C(27), and one C(28) atom. In the fourth N site, N(7) is bonded in a bent 120 degrees geometry to one C(1) and one C(22) atom. In the fifth N site, N(8) is bonded in a trigonal planar geometry to one Ag(1), one C(16), and one C(2) atom. In the sixth N site, N(2) is bonded in a trigonal planar geometry to one Ag(2), one C(19), and one C(5) atom. In the seventh N site, N(10) is bonded in a trigonal planar geometry to one Ag(2), one C(29), and one C(36) atom. In the eighth N site, N(11) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(23), and one C(33) atom. In the ninth N site, N(12) is bonded in a bent 120 degrees geometry to one C(1) and one C(17) 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(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5,12) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(16) 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(13) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one C(15) and one H(2) atom. The C(3)-C(15) bond length is 1.40 Å. The C(3)-H(2) bond length is 0.93 Å. In the second C site, C(7) is bonded in a distorted trigonal planar geometry to one C(18), one N(3), and one N(6) atom. The C(7)-C(18) bond length is 1.49 Å. The C(7)-N(3) bond length is 1.34 Å. The C(7)-N(6) bond length is 1.33 Å. In the third C site, C(10) is bonded in a distorted single-bond geometry to one C(18) and one H(7) atom. The C(10)-C(18) bond length is 1.38 Å. The C(10)-H(7) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(30), one N(3), and one N(9) atom. The C(12)-C(30) bond length is 1.49 Å. The C(12)-N(3) bond length is 1.34 Å. The C(12)-N(9) bond length is 1.34 Å. In the fifth C site, C(13) is bonded in a distorted single-bond geometry to one C(30) and one H(8) atom. The C(13)-C(30) bond length is 1.39 Å. The C(13)-H(8) bond length is 0.93 Å. In the sixth C site, C(15) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(3) atom. The C(15)-C(24) bond length is 1.48 Å. The C(15)-C(25) bond length is 1.38 Å. In the seventh C site, C(18) is bonded in a trigonal planar geometry to one C(10), one C(31), and one C(7) atom. The C(18)-C(31) bond length is 1.38 Å. In the eighth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(6), and one N(9) atom. The C(24)-N(6) bond length is 1.35 Å. The C(24)-N(9) bond length is 1.34 Å. In the ninth C site, C(25) is bonded in a distorted single-bond geometry to one C(15) and one H(14) atom. The C(25)-H(14) bond length is 0.93 Å. In the tenth C site, C(30) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(35) atom. The C(30)-C(35) bond length is 1.39 Å. In the eleventh C site, C(31) is bonded in a distorted single-bond geometry to one C(18) and one H(19) atom. The C(31)-H(19) bond length is 0.93 Å. In the twelfth C site, C(35) is bonded in a distorted single-bond geometry to one C(30) and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a bent 120 degrees geometry to one C(12) and one C(7) atom. In the second N site, N(6) is bonded in a bent 120 degrees geometry to one C(24) and one C(7) atom. In the third N site, N(9) is bonded in a bent 120 degrees geometry to one C(12) and one C(24) atom. There are six inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the fifth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the sixth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.00 A, density 1.34 g/cm3, surface area 3888.10 m2/g, accessible volume 0.31 cm3/g

OTODOS_clean

AgH20(C4N)4AgH16(C6N)2 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four AgH16(C6N)2 clusters and four AgH20(C4N)4 clusters. In each AgH16(C6N)2 cluster, Ag(2) is bonded in a linear geometry to two equivalent N(3) atoms. Both Ag(2)-N(3) bond lengths are 2.21 Å. There are six inequivalent C sites. In the first C site, C(9) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(11,12) atoms. The C(9)-N(3) bond length is 1.50 Å. Both C(9)-H(11,12) bond lengths are 0.99 Å. In the second C site, C(11) is bonded in a 3-coordinate geometry to one C(12); one N(3); and two equivalent H(15,16) atoms. The C(11)-C(12) bond length is 1.50 Å. The C(11)-N(3) bond length is 1.50 Å. Both C(11)-H(15,16) bond lengths are 0.99 Å. In the third 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 1.40 Å. The C(12)-C(14) bond length is 1.40 Å. In the fourth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(18) atom. The C(14)-H(18) bond length is 0.95 Å. In the fifth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(17) atom. The C(13)-H(17) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(9,10) atoms. The C(8)-N(3) bond length is 1.49 Å. Both C(8)-H(9,10) bond lengths are 0.99 Å. N(3) is bonded to one Ag(2), one C(11), one C(8), and one C(9) atom to form corner-sharing NAgC3 tetrahedra. There are five inequivalent H sites. In the first H site, H(9,10) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(11,12) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(15,16) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(18) is bonded in a single-bond geometry to one C(14) atom. In each AgH20(C4N)4 cluster, Ag(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ag(1)-N(1) bond lengths are 2.13 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.95 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 1.40 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 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 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 0.95 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 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(3), one N(2), one H(5), and one H(6) atom. The C(6)-N(2) bond length is 1.48 Å. The C(6)-H(5) bond length is 0.99 Å. The C(6)-H(6) bond length is 0.99 Å. In the seventh C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(7,8) atoms. The C(7)-N(2) bond length is 1.45 Å. Both C(7)-H(7,8) bond lengths are 0.99 Å. In the eighth C site, C(10) is bonded in a 3-coordinate geometry to one N(2), one H(13), and one H(14) atom. The C(10)-N(2) bond length is 1.46 Å. The C(10)-H(13) bond length is 0.99 Å. The C(10)-H(14) bond length is 0.99 Å. There are two 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(5) atom. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(10), one C(6), and one C(7) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(3) 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(6) 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(7,8) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(10) atom. Linkers: 4 [N]/C=C\[C]CN1CCN(Cc2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)CC1 ,6 c1cc(CN2CCN(Cc3ccc(CN4CCN(Cc5ccncc5)CC4)cc3)CC2)ccn1. Metal clusters: 8 [Ag]. The MOF has largest included sphere 5.33 A, density 1.14 g/cm3, surface area 4305.01 m2/g, accessible volume 0.46 cm3/g

XUMFIV_clean

CuH8(C2N)4CuC18H12(NS)4CuC16H12(NS)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CuC16H12(NS)2 cluster, one CuC18H12(NS)4 cluster, and one CuH8(C2N)4 cluster. In the CuC16H12(NS)2 cluster, Cu(3) is bonded in a linear geometry to two equivalent N(4) atoms. Both Cu(3)-N(4) bond lengths are 2.03 Å. There are eight inequivalent C sites. In the first C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(10) bond length is 0.95 Å. In the second C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one S(2) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-S(2) bond length is 1.76 Å. In the third C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.95 Å. In the fourth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(17), one N(4), and one H(13) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-N(4) bond length is 1.34 Å. The C(16)-H(13) bond length is 0.95 Å. In the fifth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(14) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-H(14) bond length is 0.95 Å. In the sixth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one S(2) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-S(2) bond length is 1.77 Å. In the seventh C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(15) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-H(15) bond length is 0.95 Å. In the eighth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one N(4), and one H(16) atom. The C(20)-N(4) bond length is 1.35 Å. The C(20)-H(16) bond length is 0.95 Å. N(4) is bonded in a trigonal planar geometry to one Cu(3), one C(16), and one C(20) atom. There are six inequivalent H sites. In the first H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the second H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. S(2) is bonded in a water-like geometry to one C(13) and one C(18) atom. In the CuC18H12(NS)4 cluster, Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(5) atoms. Both Cu(1)-N(1) bond lengths are 2.06 Å. Both Cu(1)-N(5) bond lengths are 1.96 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.95 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 1.40 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 C(2), one C(4), and one S(1) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-S(1) bond length is 1.78 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 1.39 Å. The C(4)-H(3) bond length is 0.95 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 1.33 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(6) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(7), one C(9), and one S(1) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-S(1) bond length is 1.76 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 0.95 Å. In the ninth C site, C(21) is bonded in a distorted single-bond geometry to one N(5) and one S(3) atom. The C(21)-N(5) bond length is 1.15 Å. The C(21)-S(3) bond length is 1.61 Å. There are two 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(5) is bonded in a linear geometry to one Cu(1) and one C(21) 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(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(6) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(7) 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 a water-like geometry to one C(3) and one C(8) atom. In the second S site, S(3) is bonded in a single-bond geometry to one C(21) atom. In the CuH8(C2N)4 cluster, Cu(2) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent N(3) atoms. Both Cu(2)-N(2) bond lengths are 2.03 Å. Both Cu(2)-N(3) bond lengths are 2.05 Å. There are four inequivalent C sites. In the first 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 0.95 Å. In the second 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 1.35 Å. The C(10)-H(8) bond length is 0.95 Å. In the third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(9) bond length is 0.95 Å. In the fourth 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 1.34 Å. The C(15)-H(12) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(6) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(15) atom. There are four inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. Linkers: 1 S=C=N[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]C(=[CH])[S].[C]N([CH])[Cu].[C]N=[C].[C][C]N(/C=C\[C])[Cu@@]([N])(N([C])[CH])N1[CH]C=C(Sc2ccncc2)C=C1.[C][C]S[C].[C][S].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[S].[S].[S].[S].[S].[S] ,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]=[C][S].[CH]C(=[CH])[S].[CH]C(=[CH])[S].[CH]N([CH])[Cu].[CH]N=[Cu]([N])([N])[N].[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]#N.[C]#N.[C]=[CH].[C]N=[CH].[C][C].[C][C]S[C].[C][C][S].[C][N][Cu][N][C].[Cu].[Cu].[H].[H].[H].[H].[H].[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][Cu].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S] ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=C[C][S].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]=[C][S].[C]S[C]=[C].[C][CH].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N][Cu](N=C=S)N=C=S.[S].[S].[S].c1cc(Sc2ccncc2)ccn1.c1cc(Sc2ccncc2)ccn1. Metal clusters: 1 [Cu]. The MOF has largest included sphere 5.14 A, density 1.08 g/cm3, surface area 4973.97 m2/g, accessible volume 0.46 cm3/g

OKIQAB_clean

ZnC20H14(NO)4(CH)4C2O is Indium-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of one hundred and twenty-eight 02329_fluka molecules, thirty-two dimethyl ether molecules, and thirty-two ZnC20H14(NO)4 clusters. In each ZnC20H14(NO)4 cluster, Zn(1) is bonded in a distorted tetrahedral geometry to one N(1), one N(3), one O(1), and one O(4) atom. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-N(3) bond length is 2.01 Å. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(4) bond length is 1.98 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.33 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.95 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 1.35 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(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.30 Å. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(7) bond length is 1.37 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 0.95 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(6) atom. The C(7)-H(6) bond length is 0.95 Å. In the seventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(3), and one H(8) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-N(3) bond length is 1.31 Å. The C(11)-H(8) bond length is 0.95 Å. In the eighth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(4), and one H(9) atom. The C(12)-N(4) bond length is 1.33 Å. The C(12)-H(9) bond length is 0.95 Å. In the ninth C site, C(13) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(10) atom. The C(13)-N(3) bond length is 1.30 Å. The C(13)-N(4) bond length is 1.30 Å. The C(13)-H(10) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one N(4) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(17) bond length is 1.39 Å. The C(14)-N(4) bond length is 1.41 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(15)-H(11) bond length is 0.95 Å. In the twelfth C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(13) atom. The C(17)-H(13) bond length is 0.95 Å. In the thirteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(1), and one O(2) atom. The C(19)-C(20) bond length is 1.50 Å. The C(19)-O(1) bond length is 1.26 Å. The C(19)-O(2) bond length is 1.24 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(23) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-C(23) bond length is 1.37 Å. In the fifteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(15) atom. The C(21)-H(15) bond length is 0.95 Å. In the sixteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(22)-C(25) bond length is 1.38 Å. The C(22)-H(16) bond length is 0.95 Å. In the seventeenth C site, C(23) is bonded in a distorted single-bond geometry to one C(20) and one H(17) atom. The C(23)-H(17) bond length is 0.95 Å. In the eighteenth C site, C(24) is bonded in a single-bond geometry to one C(25) and one H(18) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(18) bond length is 0.95 Å. In the nineteenth C site, C(25) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(26) atom. The C(25)-C(26) bond length is 1.49 Å. In the twentieth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(3), and one O(4) atom. The C(26)-O(3) bond length is 1.23 Å. The C(26)-O(4) bond length is 1.27 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(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 Zn(1), one C(11), and one C(13) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(14) 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(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(2) 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(5) 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(8) is bonded in a single-bond geometry to one C(11) 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(9) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(23) 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(13) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. There are four 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(19) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(19) atom. In the third O site, O(4) is bonded in a water-like geometry to one Zn(1) and one C(26) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one C(26) atom. Linkers: 16 [O]C(=O)c1ccc(C([O])=O)cc1 ,16 c1cn(-c2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)cn1. Metal clusters: 16 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 5.11 A, density 1.35 g/cm3, surface area 4875.03 m2/g, accessible volume 0.25 cm3/g

GIZJOP_clean

Zn(C3H3N2)2 crystallizes in the orthorhombic Pbca space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Zn(1)-N(1) bond length is 1.99 Å. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-N(3) bond length is 1.98 Å. The Zn(1)-N(4) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(5), one N(6), one N(7), and one N(8) atom. The Zn(2)-N(5) bond length is 1.99 Å. The Zn(2)-N(6) bond length is 1.99 Å. The Zn(2)-N(7) bond length is 1.98 Å. The Zn(2)-N(8) bond length is 1.99 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.37 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(8) and one H(2) atom. The C(2)-N(8) 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 distorted bent 120 degrees geometry to one N(2) and one H(3,10) atom. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(3,10) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(4) atom. The C(4)-N(3) bond length is 1.34 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(5) atom. The C(5)-N(4) bond length is 1.35 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(5), and one H(6) atom. The C(6)-N(4) bond length is 1.32 Å. The C(6)-N(5) bond length is 1.31 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(7) atom. The C(7)-N(5) bond length is 1.34 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(2), one N(6), and one H(8) atom. The C(8)-N(2) bond length is 1.31 Å. The C(8)-N(6) bond length is 1.30 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(9) atom. The C(9)-N(6) 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 distorted bent 120 degrees geometry to one N(7) and one H(3,10) atom. The C(10)-N(7) bond length is 1.37 Å. The C(10)-H(3,10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(3), one N(7), and one H(11) atom. The C(11)-N(3) bond length is 1.32 Å. The C(11)-N(7) bond length is 1.31 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(1), one N(8), and one H(12) atom. The C(12)-N(1) bond length is 1.32 Å. The C(12)-N(8) bond length is 1.33 Å. The C(12)-H(12) bond length is 0.93 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(12) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(3), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(11), and one C(4) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(5), and one C(6) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(6), and one C(7) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), one C(8), and one C(9) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(10), and one C(11) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Zn(2), one C(12), and one C(2) atom. There are eleven 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(3,10) 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(11) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(12) atom. Linkers: 20 C1=CN=C[N]1 ,12 [CH]1C=NC=N1. Metal clusters: 16 [Zn]. The MOF has largest included sphere 5.32 A, density 1.19 g/cm3, surface area 4513.40 m2/g, accessible volume 0.47 cm3/g

GAQYIH_clean

Cd3H24(C3N2)4 crystallizes in the cubic Fd-3m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a linear geometry to one N(2) and one N(3) atom. The Cd(1)-N(2) bond length is 2.45 Å. The Cd(1)-N(3) bond length is 2.39 Å. In the second Cd site, Cd(2) is bonded in a linear geometry to two equivalent N(1) atoms. Both Cd(2)-N(1) bond lengths are 2.44 Å. There are six inequivalent C sites. In the first C site, C(3) is bonded to one N(2), one N(5), and two equivalent H(1) atoms to form corner-sharing CH2N2 tetrahedra. The C(3)-N(2) bond length is 1.48 Å. The C(3)-N(5) bond length is 1.43 Å. Both C(3)-H(1) bond lengths are 0.97 Å. In the second C site, C(4) is bonded to one N(3), one N(4), and two equivalent H(2) atoms to form corner-sharing CH2N2 tetrahedra. The C(4)-N(3) bond length is 1.62 Å. The C(4)-N(4) bond length is 1.51 Å. Both C(4)-H(2) bond lengths are 0.97 Å. In the third C site, C(5) is bonded to two equivalent N(1) and two equivalent H(7,8) atoms to form corner-sharing CH2N2 tetrahedra. Both C(5)-N(1) bond lengths are 1.48 Å. Both C(5)-H(7,8) bond lengths are 0.97 Å. In the fourth C site, C(1) is bonded to one N(1), one N(3), one H(3), and one H(4) atom to form corner-sharing CH2N2 tetrahedra. The C(1)-N(1) bond length is 1.52 Å. The C(1)-N(3) bond length is 1.50 Å. The C(1)-H(3) bond length is 0.97 Å. The C(1)-H(4) bond length is 0.97 Å. In the fifth C site, C(2) is bonded to one N(1), one N(4), one H(5), and one H(6) atom to form corner-sharing CH2N2 tetrahedra. The C(2)-N(1) bond length is 1.54 Å. The C(2)-N(4) bond length is 1.41 Å. The C(2)-H(5) bond length is 0.97 Å. The C(2)-H(6) bond length is 0.97 Å. In the sixth C site, C(6) is bonded to two equivalent N(2), one H(10), and one H(9) atom to form corner-sharing CH2N2 tetrahedra. Both C(6)-N(2) bond lengths are 1.54 Å. The C(6)-H(10) bond length is 0.97 Å. The C(6)-H(9) bond length is 0.97 Å. There are five inequivalent N sites. In the first N site, N(5) is bonded in a trigonal non-coplanar geometry to three equivalent C(3) atoms. In the second N site, N(1) is bonded to one Cd(2), one C(1), one C(2), and one C(5) atom to form distorted corner-sharing NCdC3 tetrahedra. In the third N site, N(2) is bonded to one Cd(1), one C(3), and two equivalent C(6) atoms to form distorted corner-sharing NCdC3 tetrahedra. In the fourth N site, N(3) is bonded to one Cd(1), one C(4), and two equivalent C(1) atoms to form corner-sharing NCdC3 tetrahedra. In the fifth N site, N(4) is bonded in a trigonal non-coplanar geometry to one C(4) and two equivalent C(2) atoms. There are nine inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(4) is bonded in a single-bond geometry to one C(1) atom. In the seventh H site, H(5) is bonded in a single-bond geometry to one C(2) atom. In the eighth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the ninth H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. Linkers: 32 C1N2CN3CN1CN(C2)C3. Metal clusters: 48 [Cd]. The MOF has largest included sphere 20.26 A, density 0.56 g/cm3, surface area 3319.65 m2/g, accessible volume 1.54 cm3/g

LEMVOP_clean

PrH13(C3N2)4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a distorted pentagonal bipyramidal geometry to one N(1), one N(11), one N(13), one N(3), one N(5), one N(7), and one N(9) atom. The Pr(1)-N(1) bond length is 2.58 Å. The Pr(1)-N(11) bond length is 2.54 Å. The Pr(1)-N(13) bond length is 2.66 Å. The Pr(1)-N(3) bond length is 2.52 Å. The Pr(1)-N(5) bond length is 2.55 Å. The Pr(1)-N(7) bond length is 2.55 Å. The Pr(1)-N(9) bond length is 2.52 Å. In the second Pr site, Pr(2) is bonded in a pentagonal bipyramidal geometry to one N(15), one N(16), one N(17), one N(19), one N(2), one N(21), and one N(4) atom. The Pr(2)-N(15) bond length is 2.54 Å. The Pr(2)-N(16) bond length is 2.58 Å. The Pr(2)-N(17) bond length is 2.61 Å. The Pr(2)-N(19) bond length is 2.52 Å. The Pr(2)-N(2) bond length is 2.53 Å. The Pr(2)-N(21) bond length is 2.62 Å. The Pr(2)-N(4) bond length is 2.52 Å. In the third Pr site, Pr(3) is bonded in a pentagonal bipyramidal geometry to one N(22), one N(23), one N(24), one N(26), one N(28), one N(6), and one N(8) atom. The Pr(3)-N(22) bond length is 2.52 Å. The Pr(3)-N(23) bond length is 2.55 Å. The Pr(3)-N(24) bond length is 2.62 Å. The Pr(3)-N(26) bond length is 2.66 Å. The Pr(3)-N(28) bond length is 2.64 Å. The Pr(3)-N(6) bond length is 2.54 Å. The Pr(3)-N(8) bond length is 2.55 Å. In the fourth Pr site, Pr(4) is bonded in a distorted pentagonal bipyramidal geometry to one N(10), one N(12), one N(18), one N(20), one N(25), one N(27), and one N(30) atom. The Pr(4)-N(10) bond length is 2.54 Å. The Pr(4)-N(12) bond length is 2.55 Å. The Pr(4)-N(18) bond length is 2.55 Å. The Pr(4)-N(20) bond length is 2.53 Å. The Pr(4)-N(25) bond length is 2.55 Å. The Pr(4)-N(27) bond length is 2.61 Å. The Pr(4)-N(30) bond length is 2.62 Å. There are forty-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 1.32 Å. The C(1)-N(2) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-N(1) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 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 1.36 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(3), one N(4), and one H(4) atom. The C(4)-N(3) bond length is 1.33 Å. The C(4)-N(4) bond length is 1.32 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(5) atom. The C(5)-N(3) bond length is 1.40 Å. The C(5)-H(5) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a 2-coordinate geometry to one N(4) and one H(6) atom. The C(6)-N(4) bond length is 1.44 Å. The C(6)-H(6) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(7) atom. The C(7)-N(5) bond length is 1.34 Å. The C(7)-N(6) bond length is 1.32 Å. The C(7)-H(7) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(8) atom. The C(8)-N(5) bond length is 1.38 Å. The C(8)-H(8) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(9) atom. The C(9)-N(6) bond length is 1.39 Å. The C(9)-H(9) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(10) atom. The C(10)-N(7) bond length is 1.35 Å. The C(10)-N(8) bond length is 1.35 Å. The C(10)-H(10) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(7), and one H(11) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-N(7) bond length is 1.38 Å. The C(11)-H(11) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(8), and one H(12) atom. The C(12)-N(8) bond length is 1.37 Å. The C(12)-H(12) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(10), one N(9), and one H(13) atom. The C(13)-N(10) bond length is 1.37 Å. The C(13)-N(9) bond length is 1.34 Å. The C(13)-H(13) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(15) atom. The C(14)-N(9) bond length is 1.37 Å. The C(14)-H(15) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(16) atom. The C(15)-N(10) bond length is 1.33 Å. The C(15)-H(16) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(17) atom. The C(16)-N(11) bond length is 1.34 Å. The C(16)-N(12) bond length is 1.34 Å. The C(16)-H(17) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(18) atom. The C(17)-N(11) bond length is 1.34 Å. The C(17)-H(18) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(19) atom. The C(18)-N(12) bond length is 1.35 Å. The C(18)-H(19) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one N(13), one N(14), and one H(20) atom. The C(19)-N(13) bond length is 1.30 Å. The C(19)-N(14) bond length is 1.37 Å. The C(19)-H(20) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(13), and one H(21) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-N(13) bond length is 1.36 Å. The C(20)-H(21) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a 3-coordinate geometry to one C(20), one N(14), and one H(22) atom. The C(21)-N(14) bond length is 1.37 Å. The C(21)-H(22) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(32), one N(32), and one H(23) atom. The C(22)-C(32) bond length is 1.34 Å. The C(22)-N(32) bond length is 1.34 Å. The C(22)-H(23) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one N(15), one N(16), and one H(24) atom. The C(23)-N(15) bond length is 1.40 Å. The C(23)-N(16) bond length is 1.31 Å. The C(23)-H(24) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(25), one N(15), and one H(25) atom. The C(24)-C(25) bond length is 1.36 Å. The C(24)-N(15) bond length is 1.36 Å. The C(24)-H(25) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a 3-coordinate geometry to one C(24), one N(16), and one H(26) atom. The C(25)-N(16) bond length is 1.40 Å. The C(25)-H(26) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one N(17), one N(18), and one H(27) atom. The C(26)-N(17) bond length is 1.35 Å. The C(26)-N(18) bond length is 1.39 Å. The C(26)-H(27) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(17) and one H(28) atom. The C(27)-N(17) bond length is 1.38 Å. The C(27)-H(28) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(18) and one H(29) atom. The C(28)-N(18) bond length is 1.38 Å. The C(28)-H(29) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one N(19), one N(20), and one H(30) atom. The C(29)-N(19) bond length is 1.36 Å. The C(29)-N(20) bond length is 1.32 Å. The C(29)-H(30) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(19) and one H(31) atom. The C(30)-N(19) bond length is 1.37 Å. The C(30)-H(31) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(20) and one H(33) atom. The C(31)-N(20) bond length is 1.38 Å. The C(31)-H(33) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a 3-coordinate geometry to one C(22), one N(21), and one H(34) atom. The C(32)-N(21) bond length is 1.39 Å. The C(32)-H(34) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one N(21), one N(32), and one H(36) atom. The C(33)-N(21) bond length is 1.33 Å. The C(33)-N(32) bond length is 1.38 Å. The C(33)-H(36) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one N(22), one N(23), and one H(38) atom. The C(34)-N(22) bond length is 1.34 Å. The C(34)-N(23) bond length is 1.37 Å. The C(34)-H(38) bond length is 0.95 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(22) and one H(39) atom. The C(35)-N(22) bond length is 1.40 Å. The C(35)-H(39) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(23) and one H(40) atom. The C(36)-N(23) bond length is 1.37 Å. The C(36)-H(40) bond length is 0.95 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one N(24), one N(25), and one H(41) atom. The C(37)-N(24) bond length is 1.33 Å. The C(37)-N(25) bond length is 1.35 Å. The C(37)-H(41) bond length is 0.95 Å. In the thirty-eighth C site, C(38) is bonded in a 3-coordinate geometry to one C(39), one N(24), and one H(42) atom. The C(38)-C(39) bond length is 1.37 Å. The C(38)-N(24) bond length is 1.41 Å. The C(38)-H(42) bond length is 0.95 Å. In the thirty-ninth C site, C(39) is bonded in a 2-coordinate geometry to one C(38), one N(25), and one H(43) atom. The C(39)-N(25) bond length is 1.41 Å. The C(39)-H(43) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one N(26), one N(27), and one H(44) atom. The C(40)-N(26) bond length is 1.30 Å. The C(40)-N(27) bond length is 1.36 Å. The C(40)-H(44) bond length is 0.95 Å. In the forty-first C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(26) and one H(45) atom. The C(41)-N(26) bond length is 1.37 Å. The C(41)-H(45) bond length is 0.95 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one N(27) and one H(46) atom. The C(42)-N(27) bond length is 1.40 Å. The C(42)-H(46) bond length is 0.95 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one N(28), one N(29), and one H(47) atom. The C(43)-N(28) bond length is 1.32 Å. The C(43)-N(29) bond length is 1.32 Å. The C(43)-H(47) bond length is 0.95 Å. In the forty-fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(45), one N(28), and one H(48) atom. The C(44)-C(45) bond length is 1.34 Å. The C(44)-N(28) bond length is 1.39 Å. The C(44)-H(48) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a 3-coordinate geometry to one C(44), one N(29), and one H(49) atom. The C(45)-N(29) bond length is 1.36 Å. The C(45)-H(49) bond length is 0.95 Å. In the forty-sixth C site, C(46) is bonded in a trigonal planar geometry to one N(30), one N(31), and one H(50) atom. The C(46)-N(30) bond length is 1.32 Å. The C(46)-N(31) bond length is 1.36 Å. The C(46)-H(50) bond length is 0.95 Å. In the forty-seventh C site, C(47) is bonded in a 3-coordinate geometry to one C(48), one N(30), and one H(51) atom. The C(47)-C(48) bond length is 1.36 Å. The C(47)-N(30) bond length is 1.45 Å. The C(47)-H(51) bond length is 0.95 Å. In the forty-eighth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(47), one N(31), and one H(52) atom. The C(48)-N(31) bond length is 1.31 Å. The C(48)-H(52) bond length is 0.95 Å. There are thirty-two inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Pr(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Pr(2), one C(1), and one C(3) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Pr(1), one C(4), and one C(5) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Pr(2), one C(4), and one C(6) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Pr(1), one C(7), and one C(8) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Pr(3), one C(7), and one C(9) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Pr(1), one C(10), and one C(11) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Pr(3), one C(10), and one C(12) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Pr(1), one C(13), and one C(14) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Pr(4), one C(13), and one C(15) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Pr(1), one C(16), and one C(17) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Pr(4), one C(16), and one C(18) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Pr(1), one C(19), and one C(20) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(14) atom. The N(14)-H(14) bond length is 0.88 Å. In the fifteenth N site, N(15) is bonded in a distorted water-like geometry to one Pr(2), one C(23), and one C(24) atom. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Pr(2), one C(23), and one C(25) atom. In the seventeenth N site, N(17) is bonded in a distorted trigonal planar geometry to one Pr(2), one C(26), and one C(27) atom. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one Pr(4), one C(26), and one C(28) atom. In the nineteenth N site, N(19) is bonded in a distorted trigonal planar geometry to one Pr(2), one C(29), and one C(30) atom. In the twentieth N site, N(20) is bonded in a 3-coordinate geometry to one Pr(4), one C(29), and one C(31) atom. In the twenty-first N site, N(21) is bonded in a distorted water-like geometry to one Pr(2), one C(32), and one C(33) atom. In the twenty-second N site, N(22) is bonded in a 3-coordinate geometry to one Pr(3), one C(34), and one C(35) atom. In the twenty-third N site, N(23) is bonded in a distorted water-like geometry to one Pr(3), one C(34), and one C(36) atom. In the twenty-fourth N site, N(24) is bonded in a distorted trigonal planar geometry to one Pr(3), one C(37), and one C(38) atom. In the twenty-fifth N site, N(25) is bonded in a distorted trigonal planar geometry to one Pr(4), one C(37), and one C(39) atom. In the twenty-sixth N site, N(26) is bonded in a distorted water-like geometry to one Pr(3), one C(40), and one C(41) atom. In the twenty-seventh N site, N(27) is bonded in a distorted trigonal planar geometry to one Pr(4), one C(40), and one C(42) atom. In the twenty-eighth N site, N(28) is bonded in a distorted trigonal planar geometry to one Pr(3), one C(43), and one C(44) atom. In the twenty-ninth N site, N(29) is bonded in a distorted trigonal planar geometry to one C(43), one C(45), and one H(32) atom. The N(29)-H(32) bond length is 0.88 Å. In the thirtieth N site, N(30) is bonded in a distorted trigonal planar geometry to one Pr(4), one C(46), and one C(47) atom. In the thirty-first N site, N(31) is bonded in a distorted trigonal planar geometry to one C(46), one C(48), and one H(35) atom. The N(31)-H(35) bond length is 0.88 Å. In the thirty-second N site, N(32) is bonded in a distorted trigonal planar geometry to one C(22), one C(33), and one H(37) atom. The N(32)-H(37) bond length is 0.88 Å. There are fifty-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. 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 N(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(14) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(15) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(16) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(17) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(18) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(19) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(20) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(21) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(22) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(24) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(25) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(26) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(27) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(28) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(29) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(30) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one N(29) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(31) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(32) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one N(31) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(33) atom. In the thirty-seventh H site, H(37) is bonded in a single-bond geometry to one N(32) atom. In the thirty-eighth H site, H(38) is bonded in a single-bond geometry to one C(34) atom. In the thirty-ninth H site, H(39) is bonded in a single-bond geometry to one C(35) atom. In the fortieth H site, H(40) is bonded in a single-bond geometry to one C(36) atom. In the forty-first H site, H(41) is bonded in a single-bond geometry to one C(37) atom. In the forty-second H site, H(42) is bonded in a single-bond geometry to one C(38) atom. In the forty-third H site, H(43) is bonded in a single-bond geometry to one C(39) atom. In the forty-fourth H site, H(44) is bonded in a single-bond geometry to one C(40) atom. In the forty-fifth H site, H(45) is bonded in a single-bond geometry to one C(41) atom. In the forty-sixth H site, H(46) is bonded in a single-bond geometry to one C(42) atom. In the forty-seventh H site, H(47) is bonded in a single-bond geometry to one C(43) atom. In the forty-eighth H site, H(48) is bonded in a single-bond geometry to one C(44) atom. In the forty-ninth H site, H(49) is bonded in a single-bond geometry to one C(45) atom. In the fiftieth H site, H(50) is bonded in a single-bond geometry to one C(46) atom. In the fifty-first H site, H(51) is bonded in a single-bond geometry to one C(47) atom. In the fifty-second H site, H(52) is bonded in a single-bond geometry to one C(48) atom. Linkers: 11 [CH]1C=NC=N1 ,37 C1=CN=C[N]1. Metal clusters: 16 [Pr]. The MOF has largest included sphere 5.28 A, density 1.49 g/cm3, surface area 3858.96 m2/g, accessible volume 0.25 cm3/g

FERVIJ_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(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 1.38 Å. The C(2)-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(2) atoms. The C(4)-C(5) bond length is 1.50 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 1.33 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(2) 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 2.20 Å. All Fe(1)-N(1) bond lengths are 2.15 Å. Au(1) is bonded in a linear geometry to two equivalent C(3) atoms. Both Au(1)-C(3) bond lengths are 1.98 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 N(2) and one H(1) atom. The C(1)-N(2) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one Au(1) and one N(1) atom. The C(3)-N(1) bond length is 1.13 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(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 2 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 3 [Fe] ,6 [Au]. The MOF has largest included sphere 4.83 A, density 1.87 g/cm3, surface area 2759.97 m2/g, accessible volume 0.26 cm3/g

YEDLAV_clean

Fe3C36O13 crystallizes in the hexagonal P-62c space group. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing FeO5 square pyramids. The Fe(1)-O(3) bond length is 2.10 Å. Both Fe(1)-O(1) bond lengths are 1.98 Å. Both Fe(1)-O(2) bond lengths are 1.95 Å. There are six 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 C(6) atom. The C(1)-C(2) bond length is 1.31 Å. The C(1)-C(5) bond length is 1.46 Å. The C(1)-C(6) bond length is 1.59 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. The C(2)-C(3) bond length is 1.33 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. The C(3)-C(4) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(4)-C(4) bond length is 1.35 Å. The C(4)-C(5) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(4) atom. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.28 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Fe(1) and one C(6) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(6) atom. Linkers: 6 [O][C]([O])C1=[C][C]2[C][C]C([C]([O])[O])=[C][C]2[C][C]1. Metal clusters: 2 [C]1O[Fe]23O[C]O[Fe]45(O1)O[C]O[Fe](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 5.45 A, density 1.26 g/cm3, surface area 3181.22 m2/g, accessible volume 0.37 cm3/g

GOLYOX_clean

Ni3C54H34(NO3)4C2O(C6H4SO2)3 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six di-isopropenylsulfon molecules, two dimethyl ether molecules, and two Ni3C54H34(NO3)4 clusters. In each Ni3C54H34(NO3)4 cluster, there are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(4), one O(15), one O(18), one O(6), and one O(7) atom to form distorted corner-sharing NiN2O4 octahedra. The Ni(1)-N(1) bond length is 2.15 Å. The Ni(1)-N(4) bond length is 2.10 Å. The Ni(1)-O(15) bond length is 2.05 Å. The Ni(1)-O(18) bond length is 1.99 Å. The Ni(1)-O(6) bond length is 2.46 Å. The Ni(1)-O(7) bond length is 2.05 Å. In the second Ni site, Ni(2) is bonded to one O(14), one O(19), one O(3), one O(6), and one O(9) atom to form corner-sharing NiO5 square pyramids. The corner-sharing octahedral tilt angles range from 63-82°. The Ni(2)-O(14) bond length is 2.08 Å. The Ni(2)-O(19) bond length is 2.03 Å. The Ni(2)-O(3) bond length is 2.07 Å. The Ni(2)-O(6) bond length is 2.19 Å. The Ni(2)-O(9) bond length is 2.20 Å. In the third Ni site, Ni(3) is bonded to one N(2), one N(3), one O(13), one O(2), one O(8), and one O(9) atom to form corner-sharing NiN2O4 octahedra. The Ni(3)-N(2) bond length is 2.10 Å. The Ni(3)-N(3) bond length is 2.16 Å. The Ni(3)-O(13) bond length is 2.07 Å. The Ni(3)-O(2) bond length is 2.01 Å. The Ni(3)-O(8) bond length is 2.08 Å. The Ni(3)-O(9) bond length is 2.28 Å. There are fifty-four 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(9) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-C(9) bond length is 1.48 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(4) is bonded in a distorted single-bond geometry to 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 fourth C site, C(5) is bonded in a trigonal planar geometry to one C(14), one C(4), and one C(6) atom. The C(5)-C(14) bond length is 1.49 Å. The C(5)-C(6) bond length is 1.43 Å. In the fifth 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 sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(7)-N(1) bond length is 1.33 Å. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(5) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(8) atom. The C(9)-C(10) bond length is 1.37 Å. In the ninth C site, C(10) is bonded in a single-bond geometry to one C(11), one C(9), and one H(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(1), and one H(7) atom. The C(11)-N(1) bond length is 1.33 Å. The C(11)-H(7) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(12)-N(2) bond length is 1.31 Å. The C(12)-H(8) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(13)-C(14) bond length is 1.35 Å. The C(13)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(5) atom. The C(14)-C(15) bond length is 1.37 Å. In the fourteenth C site, C(15) is bonded in a single-bond geometry to one C(14) and one H(10) atom. The C(15)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(16)-N(2) bond length is 1.35 Å. The C(16)-H(11) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(12) bond length is 0.93 Å. In the seventeenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(30) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(30) bond length is 1.51 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(13) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(13) bond length is 0.93 Å. In the nineteenth C site, C(21) is bonded in a trigonal planar geometry to one C(20), 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 1.47 Å. In the twentieth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(22)-H(14) bond length is 0.93 Å. In the twenty-first C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(15) atom. The C(23)-N(3) bond length is 1.35 Å. The C(23)-H(15) bond length is 0.93 Å. In the twenty-second C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(16) bond length is 0.93 Å. In the twenty-third C site, C(25) is bonded in a trigonal planar geometry to one C(21), one C(24), and one C(26) atom. The C(25)-C(26) bond length is 1.39 Å. In the twenty-fourth C site, C(26) is bonded in a single-bond geometry to one C(25) and one H(17) atom. The C(26)-H(17) bond length is 0.93 Å. In the twenty-fifth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(18) atom. The C(27)-N(3) bond length is 1.34 Å. The C(27)-H(18) bond length is 0.93 Å. In the twenty-sixth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(19) atom. The C(28)-N(4) bond length is 1.35 Å. The C(28)-H(19) bond length is 0.93 Å. In the twenty-seventh C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(20) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-H(20) bond length is 0.93 Å. In the twenty-eighth C site, C(30) is bonded in a trigonal planar geometry to one C(19), one C(29), and one C(31) atom. The C(30)-C(31) bond length is 1.38 Å. In the twenty-ninth C site, C(31) is bonded in a distorted single-bond geometry to one C(30), one C(32), and one H(21) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(21) bond length is 0.93 Å. In the thirtieth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one N(4), and one H(22) atom. The C(32)-N(4) bond length is 1.30 Å. The C(32)-H(22) bond length is 0.93 Å. In the thirty-first C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(2), and one O(3) atom. The C(33)-C(34) bond length is 1.50 Å. The C(33)-O(2) bond length is 1.24 Å. The C(33)-O(3) bond length is 1.26 Å. In the thirty-second C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(39) atom. The C(34)-C(35) bond length is 1.41 Å. The C(34)-C(39) bond length is 1.37 Å. In the thirty-third C site, C(35) is bonded in a single-bond geometry to one C(34) and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. In the thirty-fourth C site, C(39) is bonded in a distorted single-bond geometry to one C(34) and one H(26) atom. The C(39)-H(26) bond length is 0.93 Å. In the thirty-fifth C site, C(42) is bonded in a distorted single-bond geometry to one C(43) and one H(28) atom. The C(42)-C(43) bond length is 1.39 Å. The C(42)-H(28) bond length is 0.93 Å. In the thirty-sixth C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(46) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-C(46) bond length is 1.48 Å. In the thirty-seventh C site, C(44) is bonded in a distorted single-bond geometry to one C(43) and one H(29) atom. The C(44)-H(29) bond length is 0.93 Å. In the thirty-eighth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(43), one O(6), and one O(7) atom. The C(46)-O(6) bond length is 1.26 Å. The C(46)-O(7) bond length is 1.26 Å. In the thirty-ninth C site, C(47) is bonded in a bent 120 degrees geometry to one C(48), one O(8), and one O(9) atom. The C(47)-C(48) bond length is 1.47 Å. The C(47)-O(8) bond length is 1.22 Å. The C(47)-O(9) bond length is 1.25 Å. In the fortieth C site, C(48) is bonded in a trigonal planar geometry to one C(47), one C(49), and one C(53) atom. The C(48)-C(49) bond length is 1.38 Å. The C(48)-C(53) bond length is 1.40 Å. In the forty-first C site, C(49) is bonded in a distorted single-bond geometry to one C(48) and one H(31) atom. The C(49)-H(31) bond length is 0.93 Å. In the forty-second C site, C(53) is bonded in a distorted single-bond geometry to one C(48) and one H(34) atom. The C(53)-H(34) bond length is 0.93 Å. In the forty-third C site, C(56) is bonded in a distorted single-bond geometry to one C(57) and one H(36) atom. The C(56)-C(57) bond length is 1.33 Å. The C(56)-H(36) bond length is 0.93 Å. In the forty-fourth C site, C(57) is bonded in a trigonal planar geometry to one C(56), one C(58), and one C(60) atom. The C(57)-C(58) bond length is 1.41 Å. The C(57)-C(60) bond length is 1.52 Å. In the forty-fifth C site, C(58) is bonded in a distorted single-bond geometry to one C(57) and one H(37) atom. The C(58)-H(37) bond length is 0.93 Å. In the forty-sixth C site, C(60) is bonded in a distorted bent 120 degrees geometry to one C(57), one O(12), and one O(13) atom. The C(60)-O(12) bond length is 1.23 Å. The C(60)-O(13) bond length is 1.24 Å. In the forty-seventh C site, C(61) is bonded in a distorted bent 120 degrees geometry to one C(62), one O(14), and one O(15) atom. The C(61)-C(62) bond length is 1.50 Å. The C(61)-O(14) bond length is 1.26 Å. The C(61)-O(15) bond length is 1.23 Å. In the forty-eighth C site, C(62) is bonded in a trigonal planar geometry to one C(61), one C(63), and one C(67) atom. The C(62)-C(63) bond length is 1.42 Å. The C(62)-C(67) bond length is 1.37 Å. In the forty-ninth C site, C(63) is bonded in a single-bond geometry to one C(62) and one H(39) atom. The C(63)-H(39) bond length is 0.93 Å. In the fiftieth C site, C(67) is bonded in a distorted single-bond geometry to one C(62) and one H(42) atom. The C(67)-H(42) bond length is 0.93 Å. In the fifty-first C site, C(70) is bonded in a distorted single-bond geometry to one C(71) and one H(44) atom. The C(70)-C(71) bond length is 1.37 Å. The C(70)-H(44) bond length is 0.93 Å. In the fifty-second C site, C(71) is bonded in a trigonal planar geometry to one C(70), one C(72), and one C(74) atom. The C(71)-C(72) bond length is 1.40 Å. The C(71)-C(74) bond length is 1.51 Å. In the fifty-third C site, C(72) is bonded in a single-bond geometry to one C(71) and one H(45) atom. The C(72)-H(45) bond length is 0.93 Å. In the fifty-fourth C site, C(74) is bonded in a distorted bent 120 degrees geometry to one C(71), one O(18), and one O(19) atom. The C(74)-O(18) bond length is 1.27 Å. The C(74)-O(19) bond length is 1.28 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(11), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(3), one C(12), and one C(16) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(3), one C(23), and one C(27) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ni(1), one C(28), and one C(32) atom. There are thirty-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(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(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(16) 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(20) 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. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(27) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(29) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the twenty-fourth H site, H(26) is bonded in a single-bond geometry to one C(39) atom. In the twenty-fifth H site, H(28) is bonded in a single-bond geometry to one C(42) atom. In the twenty-sixth H site, H(29) is bonded in a single-bond geometry to one C(44) atom. In the twenty-seventh H site, H(31) is bonded in a single-bond geometry to one C(49) atom. In the twenty-eighth H site, H(34) is bonded in a single-bond geometry to one C(53) atom. In the twenty-ninth H site, H(36) is bonded in a single-bond geometry to one C(56) atom. In the thirtieth H site, H(37) is bonded in a single-bond geometry to one C(58) atom. In the thirty-first H site, H(39) is bonded in a single-bond geometry to one C(63) atom. In the thirty-second H site, H(42) is bonded in a single-bond geometry to one C(67) atom. In the thirty-third H site, H(44) is bonded in a single-bond geometry to one C(70) atom. In the thirty-fourth H site, H(45) is bonded in a single-bond geometry to one C(72) atom. There are twelve inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(3) and one C(33) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(2) and one C(33) atom. In the third O site, O(6) is bonded in a 1-coordinate geometry to one Ni(1), one Ni(2), and one C(46) atom. In the fourth O site, O(7) is bonded in a water-like geometry to one Ni(1) and one C(46) atom. In the fifth O site, O(8) is bonded in a distorted water-like geometry to one Ni(3) and one C(47) atom. In the sixth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one C(47) atom. In the seventh O site, O(12) is bonded in a single-bond geometry to one C(60) atom. In the eighth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(60) atom. In the ninth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(61) atom. In the tenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(61) atom. In the eleventh O site, O(18) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(74) atom. In the twelfth O site, O(19) is bonded in a bent 150 degrees geometry to one Ni(2) and one C(74) atom. Linkers: 6 [O]C(=O)c1ccc(S(=O)(=O)c2ccc(C([O])=O)cc2)cc1 ,2 c1cc(-c2cc(Oc3cc(-c4ccncc4)cc(-c4ccncc4)c3)cc(-c3ccncc3)c2)ccn1 ,4 [c]1cc(-c2cc(Oc3cc(-c4ccncc4)cc(-c4ccncc4)c3)cc(-c3ccncc3)c2)ccn1. Metal clusters: 2 O=[C]O[Ni]1O[C]O[Ni]23(O[C]O[Ni](O[C]O2)O[C]O3)O[C]O1. The MOF has largest included sphere 5.22 A, density 1.33 g/cm3, surface area 4453.86 m2/g, accessible volume 0.29 cm3/g

RAHNOF_clean

CuC12NH5O4 crystallizes in the cubic Fm-3m 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 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 square co-planar geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.95 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 1.46 Å. The C(1)-O(1) bond length is 1.28 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 1.38 Å. The C(2)-C(4) bond length is 1.36 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(9) is bonded in a single-bond geometry to two equivalent C(8) and one N(1) atom. Both C(9)-C(8) bond lengths are 1.41 Å. The C(9)-N(1) bond length is 1.29 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(3) atoms. The C(5)-C(6) bond length is 1.45 Å. In the seventh C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one C(7) atom. The C(6)-C(7) bond length is 1.17 Å. In the eighth C site, C(7) is bonded in a linear geometry to one C(6) and one C(8) atom. The C(7)-C(8) bond length is 1.43 Å. In the ninth C site, C(8) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(9) atoms. N(1) is bonded in a trigonal planar geometry to one C(9) and two equivalent H(2) atoms. Both N(1)-H(2) bond lengths are 0.90 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 N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 8 Nc1c(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)c(N)c(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)c(N)c1C#Cc1cc(C([O])=O)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 19.04 A, density 0.59 g/cm3, surface area 3878.57 m2/g, accessible volume 1.29 cm3/g

CEJBEA_clean

Dy3C59N7H31O19(CH)9 crystallizes in the triclinic P-1 space group. The structure consists of eighteen 02329_fluka molecules inside a Dy3C59N7H31O19 framework. In the Dy3C59N7H31O19 framework, there are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 9-coordinate geometry to one N(3), one N(4), one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Dy(1)-N(3) bond length is 2.54 Å. The Dy(1)-N(4) bond length is 2.58 Å. The Dy(1)-O(1) bond length is 2.46 Å. The Dy(1)-O(2) bond length is 2.43 Å. The Dy(1)-O(3) bond length is 2.35 Å. The Dy(1)-O(4) bond length is 2.32 Å. The Dy(1)-O(5) bond length is 2.41 Å. There is one shorter (2.33 Å) and one longer (2.73 Å) Dy(1)-O(6) bond length. In the second Dy site, Dy(2) is bonded in a 8-coordinate geometry to one N(1), one N(2), one O(10), one O(17), one O(18), one O(7), one O(8), and one O(9) atom. The Dy(2)-N(1) bond length is 2.56 Å. The Dy(2)-N(2) bond length is 2.55 Å. The Dy(2)-O(10) bond length is 2.33 Å. The Dy(2)-O(17) bond length is 2.50 Å. The Dy(2)-O(18) bond length is 2.37 Å. The Dy(2)-O(7) bond length is 2.34 Å. The Dy(2)-O(8) bond length is 2.26 Å. The Dy(2)-O(9) bond length is 2.29 Å. In the third Dy site, Dy(3) is bonded in a 8-coordinate geometry to one N(5), one N(6), one O(11), one O(12), one O(13), one O(14), one O(15), and one O(16) atom. The Dy(3)-N(5) bond length is 2.62 Å. The Dy(3)-N(6) bond length is 2.52 Å. The Dy(3)-O(11) bond length is 2.31 Å. The Dy(3)-O(12) bond length is 2.33 Å. The Dy(3)-O(13) bond length is 2.30 Å. The Dy(3)-O(14) bond length is 2.29 Å. The Dy(3)-O(15) bond length is 2.44 Å. The Dy(3)-O(16) bond length is 2.42 Å. There are fifty-nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.28 Å. In the seventh 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 1.26 Å. The C(8)-O(4) bond length is 1.24 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(15) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.40 Å. The C(9)-C(15) bond length is 1.48 Å. In the ninth C site, C(10) is bonded in a distorted single-bond 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 0.93 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.49 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.24 Å. The C(15)-O(6) bond length is 1.27 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.24 Å. The C(16)-O(8) bond length is 1.26 Å. In the fifteenth C site, C(17) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(23) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(22) bond length is 1.39 Å. The C(17)-C(23) bond length is 1.50 Å. In the sixteenth C site, C(18) is bonded in a single-bond geometry to one C(17), one C(19), and one H(9) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-C(24) bond length is 1.50 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(20)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(22)-H(12) bond length is 0.93 Å. In the twentieth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(10), and one O(9) atom. The C(23)-O(10) bond length is 1.25 Å. The C(23)-O(9) bond length is 1.25 Å. In the twenty-first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(11), and one O(12) atom. The C(24)-O(11) bond length is 1.26 Å. The C(24)-O(12) bond length is 1.26 Å. In the twenty-second C site, C(25) is bonded in a trigonal planar geometry to one C(26), one C(30), and one C(31) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(30) bond length is 1.39 Å. The C(25)-C(31) bond length is 1.50 Å. In the twenty-third C site, C(26) is bonded in a distorted single-bond geometry to one C(25), one C(27), and one H(13) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-H(13) bond length is 0.93 Å. In the twenty-fourth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.37 Å. The C(27)-C(32) bond length is 1.50 Å. In the twenty-fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(14) atom. The C(28)-H(14) bond length is 0.93 Å. In the twenty-sixth C site, C(30) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(30)-H(16) bond length is 0.93 Å. In the twenty-seventh C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(13), and one O(14) atom. The C(31)-O(13) bond length is 1.25 Å. The C(31)-O(14) bond length is 1.26 Å. In the twenty-eighth C site, C(32) is bonded in a bent 120 degrees geometry to one C(27), one O(15), and one O(16) atom. The C(32)-O(15) bond length is 1.26 Å. The C(32)-O(16) bond length is 1.27 Å. In the twenty-ninth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(17) atom. The C(33)-N(3) bond length is 1.33 Å. The C(33)-H(17) bond length is 0.93 Å. In the thirtieth C site, C(35) is bonded in a distorted single-bond geometry to one C(36) and one H(19) atom. The C(35)-C(36) bond length is 1.37 Å. The C(35)-H(19) bond length is 0.93 Å. In the thirty-first C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(38) atom. The C(36)-C(37) bond length is 1.43 Å. The C(36)-C(38) bond length is 1.54 Å. In the thirty-second C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(44), and one N(3) atom. The C(37)-C(44) bond length is 1.44 Å. The C(37)-N(3) bond length is 1.35 Å. In the thirty-third C site, C(38) is bonded in a distorted single-bond geometry to one C(36) and one H(20) atom. The C(38)-H(20) bond length is 0.93 Å. In the thirty-fourth C site, C(39) is bonded in a distorted single-bond geometry to one C(40) and one H(21) atom. The C(39)-C(40) bond length is 1.47 Å. The C(39)-H(21) bond length is 0.93 Å. In the thirty-fifth C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(44) atom. The C(40)-C(41) bond length is 1.34 Å. The C(40)-C(44) bond length is 1.48 Å. In the thirty-sixth C site, C(41) is bonded in a distorted single-bond geometry to one C(40) and one H(22) atom. The C(41)-H(22) bond length is 0.93 Å. In the thirty-seventh C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(24) atom. The C(43)-N(4) bond length is 1.33 Å. The C(43)-H(24) bond length is 0.93 Å. In the thirty-eighth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(37), one C(40), and one N(4) atom. The C(44)-N(4) bond length is 1.37 Å. In the thirty-ninth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(25) atom. The C(45)-N(2) bond length is 1.31 Å. The C(45)-H(25) bond length is 0.93 Å. In the fortieth C site, C(47) is bonded in a distorted single-bond geometry to 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 0.93 Å. In the forty-first C site, C(48) is bonded in a trigonal planar geometry to one C(47), one C(49), and one C(50) atom. The C(48)-C(49) bond length is 1.42 Å. The C(48)-C(50) bond length is 1.45 Å. In the forty-second C site, C(49) is bonded in a distorted trigonal planar geometry to one C(48), one C(56), and one N(2) atom. The C(49)-C(56) bond length is 1.44 Å. The C(49)-N(2) bond length is 1.35 Å. In the forty-third C site, C(50) is bonded in a distorted trigonal planar geometry to one C(48), one C(51), and one H(28) atom. The C(50)-C(51) bond length is 1.31 Å. The C(50)-H(28) bond length is 0.93 Å. In the forty-fourth C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one H(29) atom. The C(51)-C(52) bond length is 1.42 Å. The C(51)-H(29) bond length is 0.93 Å. In the forty-fifth C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(56) atom. The C(52)-C(53) bond length is 1.36 Å. The C(52)-C(56) bond length is 1.42 Å. In the forty-sixth C site, C(53) is bonded in a distorted single-bond geometry to one C(52), one C(54), and one H(30) atom. The C(53)-C(54) bond length is 1.36 Å. The C(53)-H(30) bond length is 0.93 Å. In the forty-seventh 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 1.41 Å. The C(54)-H(31) bond length is 0.93 Å. In the forty-eighth C site, C(55) is bonded in a distorted bent 120 degrees geometry to one C(54), one N(1), and one H(32) atom. The C(55)-N(1) bond length is 1.32 Å. The C(55)-H(32) bond length is 0.93 Å. In the forty-ninth C site, C(56) is bonded in a distorted trigonal planar geometry to one C(49), one C(52), and one N(1) atom. The C(56)-N(1) bond length is 1.35 Å. In the fiftieth C site, C(57) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(33) atom. The C(57)-N(5) bond length is 1.33 Å. The C(57)-H(33) bond length is 0.93 Å. In the fifty-first C site, C(59) is bonded in a distorted single-bond geometry to one C(60) and one H(35) atom. The C(59)-C(60) bond length is 1.40 Å. The C(59)-H(35) bond length is 0.93 Å. In the fifty-second C site, C(60) is bonded in a trigonal planar geometry to one C(59), one C(61), and one C(62) atom. The C(60)-C(61) bond length is 1.42 Å. The C(60)-C(62) bond length is 1.44 Å. In the fifty-third C site, C(61) is bonded in a distorted trigonal planar geometry to one C(60), one C(68), and one N(5) atom. The C(61)-C(68) bond length is 1.44 Å. The C(61)-N(5) bond length is 1.36 Å. In the fifty-fourth C site, C(62) is bonded in a distorted single-bond geometry to one C(60) and one H(36) atom. The C(62)-H(36) bond length is 0.93 Å. In the fifty-fifth C site, C(63) is bonded in a distorted single-bond geometry to one C(64) and one H(37) atom. The C(63)-C(64) bond length is 1.43 Å. The C(63)-H(37) bond length is 0.93 Å. In the fifty-sixth C site, C(64) is bonded in a trigonal planar geometry to one C(63), one C(65), and one C(68) atom. The C(64)-C(65) bond length is 1.40 Å. The C(64)-C(68) bond length is 1.40 Å. In the fifty-seventh C site, C(65) is bonded in a distorted single-bond geometry to one C(64) and one H(38) atom. The C(65)-H(38) bond length is 0.93 Å. In the fifty-eighth C site, C(67) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(40) atom. The C(67)-N(6) bond length is 1.34 Å. The C(67)-H(40) bond length is 0.93 Å. In the fifty-ninth C site, C(68) is bonded in a distorted trigonal planar geometry to one C(61), one C(64), and one N(6) atom. The C(68)-N(6) bond length is 1.35 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Dy(2), one C(55), and one C(56) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Dy(2), one C(45), and one C(49) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Dy(1), one C(33), and one C(37) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Dy(1), one C(43), and one C(44) atom. In the fifth N site, N(5) is bonded in a distorted bent 120 degrees geometry to one Dy(3), one C(57), and one C(61) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Dy(3), one C(67), and one C(68) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one O(17), one O(18), and one O(19) atom. The N(7)-O(17) bond length is 1.24 Å. The N(7)-O(18) bond length is 1.27 Å. The N(7)-O(19) bond length is 1.23 Å. There are thirty-one 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(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(10) 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(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(18) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(35) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(39) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(41) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(43) atom. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(45) atom. In the twentieth H site, H(27) is bonded in a single-bond geometry to one C(47) atom. In the twenty-first H site, H(28) is bonded in a single-bond geometry to one C(50) atom. In the twenty-second H site, H(29) is bonded in a single-bond geometry to one C(51) atom. In the twenty-third H site, H(30) is bonded in a single-bond geometry to one C(53) atom. In the twenty-fourth H site, H(31) is bonded in a single-bond geometry to one C(54) atom. In the twenty-fifth H site, H(32) is bonded in a single-bond geometry to one C(55) atom. In the twenty-sixth H site, H(33) is bonded in a single-bond geometry to one C(57) atom. In the twenty-seventh H site, H(35) is bonded in a single-bond geometry to one C(59) atom. In the twenty-eighth H site, H(36) is bonded in a single-bond geometry to one C(62) atom. In the twenty-ninth H site, H(37) is bonded in a single-bond geometry to one C(63) atom. In the thirtieth H site, H(38) is bonded in a single-bond geometry to one C(65) atom. In the thirty-first H site, H(40) is bonded in a single-bond geometry to one C(67) atom. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Dy(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Dy(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Dy(1) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Dy(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Dy(2) and one C(16) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Dy(2) and one C(23) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Dy(2) and one C(23) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Dy(3) and one C(24) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Dy(3) and one C(24) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Dy(3) and one C(31) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Dy(3) and one C(31) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Dy(3) and one C(32) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Dy(3) and one C(32) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Dy(2) and one N(7) atom. In the eighteenth O site, O(18) is bonded in a distorted water-like geometry to one Dy(2) and one N(7) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one N(7) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 2 [C]1O[Dy]234(O1)O[C]O[Dy]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4 ,1 [O]N1O[Dy]234(O[C]O[Dy]5(O[C]O2)(O[C]O3)(O[C]O4)ON([O])O5)O1. RCSR code: mot. The MOF has largest included sphere 7.33 A, density 1.58 g/cm3, surface area 3536.99 m2/g, accessible volume 0.25 cm3/g

UMOYOM08_clean

Cu(OOCC6H4COO)C17H6O is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of nine C17H6O clusters and nine Cu(OOCC6H4COO) clusters. In each C17H6O cluster, there are ten inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to 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 second 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 1.48 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the fourth C site, C(13) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. Both C(13)-C(8) bond lengths are 1.39 Å. The C(13)-O(3) bond length is 1.41 Å. In the fifth 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 1.40 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(5) atom. The C(9)-C(12) bond length is 1.38 Å. The C(9)-H(5) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a single-bond geometry to one C(14) atom. The C(10)-C(14) bond length is 1.55 Å. In the eighth C site, C(11) is bonded in a single-bond geometry to one C(14) atom. The C(11)-C(14) bond length is 1.52 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(9) atoms. The C(12)-C(12) bond length is 1.52 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to two equivalent C(10), two equivalent C(11), and one O(3) atom. The C(14)-O(3) bond length is 1.44 Å. There are three inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. O(3) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. In each Cu(OOCC6H4COO) cluster, 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 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.97 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 O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. 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(4) is bonded in a single-bond geometry to one C(7) 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 single-bond geometry to one Cu(1) and one C(1) atom. Linkers: 9 [C][C]C1(Oc2c(-c3ccc(C([O])=O)cc3)cc(-c3cc(-c4ccc(C([O])=O)cc4)c(OC4([C][C])[C][C]4)c(-c4ccc(C([O])=O)cc4)c3)cc2-c2ccc(C([O])=O)cc2)[C][C]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 9.67 A, density 0.55 g/cm3, surface area 4541.39 m2/g, accessible volume 1.39 cm3/g

AWAGEL_clean

CdH15(C3N)6(CH)2C7NH4 is Indium-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, four schembl5425382 molecules, and four CdH15(C3N)6 clusters. In each CdH15(C3N)6 cluster, Cd(1) is bonded in a T-shaped geometry to one N(1), one N(5), and one N(7) atom. The Cd(1)-N(1) bond length is 2.30 Å. The Cd(1)-N(5) bond length is 2.25 Å. The Cd(1)-N(7) bond length is 2.29 Å. There are eighteen 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 distorted trigonal planar geometry to one C(3), one C(5), and one N(4) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-N(4) bond length is 1.41 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 0.93 Å. In the fourth C site, C(7) is bonded in a 3-coordinate geometry to one C(8), one N(4), and one H(5) atom. The C(7)-C(8) bond length is 1.34 Å. The C(7)-N(4) bond length is 1.38 Å. The C(7)-H(5) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one N(5), and one H(6) atom. The C(8)-N(5) bond length is 1.39 Å. The C(8)-H(6) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(7) atom. The C(9)-N(4) bond length is 1.36 Å. The C(9)-N(5) bond length is 1.33 Å. The C(9)-H(7) bond length is 0.93 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(9,10) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(9,10) bond length is 0.93 Å. In the eighth C site, C(13) is bonded in a distorted 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 1.44 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(9,10) atom. The C(14)-H(9,10) bond length is 0.93 Å. In the tenth C site, C(16) is bonded in a 3-coordinate geometry to one C(17), one N(2), and one H(12) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-N(2) bond length is 1.36 Å. The C(16)-H(12) bond length is 0.93 Å. In the eleventh C site, C(17) is bonded in a 3-coordinate geometry to one C(16), one N(1), and one H(13) atom. The C(17)-N(1) bond length is 1.35 Å. The C(17)-H(13) bond length is 0.93 Å. In the twelfth C site, C(18) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(14) atom. The C(18)-N(1) bond length is 1.33 Å. The C(18)-N(2) bond length is 1.34 Å. The C(18)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(16) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-H(16) bond length is 0.93 Å. In the fourteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one N(6) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-N(6) bond length is 1.44 Å. In the fifteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(17) atom. The C(23)-H(17) bond length is 0.93 Å. In the sixteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(6), and one H(19) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-N(6) bond length is 1.36 Å. The C(25)-H(19) bond length is 0.93 Å. In the seventeenth C site, C(26) is bonded in a 3-coordinate geometry to one C(25), one N(7), and one H(20) atom. The C(26)-N(7) bond length is 1.36 Å. The C(26)-H(20) bond length is 0.93 Å. In the eighteenth C site, C(27) is bonded in a trigonal planar geometry to one N(6), one N(7), and one H(21) atom. The C(27)-N(6) bond length is 1.36 Å. The C(27)-N(7) bond length is 1.33 Å. The C(27)-H(21) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(17), and one C(18) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(18) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Cd(1), one C(8), and one C(9) atom. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one C(22), one C(25), and one C(27) atom. In the sixth N site, N(7) is bonded in a trigonal planar geometry to one Cd(1), one C(26), and one C(27) atom. There are fourteen 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(5) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(9,10) 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(16) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(27) atom. Linkers: 4 c1cn(-c2ccc(N(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 8.55 A, density 0.99 g/cm3, surface area 4694.74 m2/g, accessible volume 0.49 cm3/g

TIQFIJ_clean

Ga3CP3O14 crystallizes in the triclinic P-1 space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(11), one O(13), one O(14), one O(3), and one O(6) atom to form GaO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ga(1)-O(1) bond length is 1.92 Å. The Ga(1)-O(11) bond length is 1.92 Å. The Ga(1)-O(13) bond length is 2.07 Å. The Ga(1)-O(14) bond length is 2.14 Å. The Ga(1)-O(3) bond length is 1.87 Å. The Ga(1)-O(6) bond length is 1.90 Å. In the second Ga site, Ga(2) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(2)-O(4) bond length is 1.81 Å. The Ga(2)-O(7) bond length is 1.82 Å. The Ga(2)-O(8) bond length is 1.79 Å. The Ga(2)-O(9) bond length is 1.82 Å. In the third Ga site, Ga(3) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(3)-O(10) bond length is 1.83 Å. The Ga(3)-O(12) bond length is 1.84 Å. The Ga(3)-O(2) bond length is 1.80 Å. The Ga(3)-O(5) bond length is 1.82 Å. C(1) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(1)-O(13) bond length is 1.26 Å. The C(1)-O(14) bond length is 1.25 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and a cornercorner with one Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-46°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O6 octahedra, a cornercorner with one Ga(3)O4 tetrahedra, and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O6 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and corners with two equivalent Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(11) bond length is 1.48 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.53 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ga(3) and one P(1) 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 bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Ga(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. Linkers: 1 [O]C(=O)C([O])=O ,6 [O]P([O])([O])=O. Metal clusters: 6 [Ga]. The MOF has largest included sphere 4.57 A, density 2.31 g/cm3, surface area 2185.79 m2/g, accessible volume 0.17 cm3/g