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SAKDEP_clean

FeC18H12(N2O)2(CH)6 is Indium-derived structured and crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of ninety-six 02329_fluka molecules and sixteen FeC18H12(N2O)2 clusters. In eight of the FeC18H12(N2O)2 clusters, Fe(1) is bonded in an octahedral geometry to two equivalent N(2), two equivalent N(3), and two equivalent O(2) atoms. Both Fe(1)-N(2) bond lengths are 2.22 Å. Both Fe(1)-N(3) bond lengths are 2.23 Å. Both Fe(1)-O(2) bond lengths are 2.02 Å. There are nine inequivalent C sites. In the first C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(7) bond length is 0.95 Å. In the second 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 1.34 Å. The C(11)-H(8) bond length is 0.95 Å. In the third C site, C(13) is bonded in a distorted single-bond geometry to one C(18) and one O(2) atom. The C(13)-C(18) bond length is 1.42 Å. The C(13)-O(2) bond length is 1.31 Å. In the fourth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(13) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(13) bond length is 0.95 Å. In the fifth 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 1.42 Å. In the sixth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(3), and one H(14) atom. The C(19)-C(20) bond length is 1.46 Å. The C(19)-N(3) bond length is 1.30 Å. The C(19)-H(14) bond length is 0.95 Å. In the seventh C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(24) bond length is 1.38 Å. In the eighth 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 ninth C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(18) atom. The C(24)-H(18) 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 Fe(1), one C(10), and one C(11) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(18), and one C(19) atom. There are six inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(13) atom. In eight of the FeC18H12(N2O)2 clusters, Fe(2) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(4), and two equivalent O(1) atoms. Both Fe(2)-N(1) bond lengths are 2.34 Å. Both Fe(2)-N(4) bond lengths are 2.21 Å. Both Fe(2)-O(1) bond lengths are 2.03 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a 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 1.32 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-H(4) bond length is 0.95 Å. In the third C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(1) atom. The C(6)-N(1) bond length is 1.42 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(1), and one H(5) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-N(1) bond length is 1.29 Å. The C(7)-H(5) bond length is 0.95 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.41 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(9)-H(6) bond length is 0.95 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(12)-H(9) bond length is 0.95 Å. In the eighth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(22)-N(4) bond length is 1.32 Å. The C(22)-H(16) bond length is 0.95 Å. In the ninth 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 1.34 Å. The C(23)-H(17) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Fe(2), one C(6), and one C(7) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Fe(2), one C(22), and one C(23) atom. There are six inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(7) 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(9) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. Linkers: 16 [O]c1ccccc1/N=C/c1ccncc1. Metal clusters: 8 [Fe]. The MOF has largest included sphere 5.60 A, density 1.15 g/cm3, surface area 4590.44 m2/g, accessible volume 0.36 cm3/g

SUXYAM_clean

NdC16H16(NO)8 crystallizes in the tetragonal I4_1/acd space group. Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Nd(1)-O(1) bond lengths are 2.40 Å. All Nd(1)-O(2) bond lengths are 2.43 Å. There are four 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 1.35 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(1), one N(1), and one H(2) atom. The C(2)-N(1) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(3) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-N(2) bond length is 1.35 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(3), one N(2), and one H(4) atom. The C(4)-N(2) bond length is 1.35 Å. The C(4)-H(4) 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 C(1), one C(2), and one O(1) atom. The N(1)-O(1) bond length is 1.30 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(3), one C(4), and one O(2) atom. The N(2)-O(2) bond length is 1.30 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(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. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one N(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Nd(1) and one N(1) atom. Linkers: 32 [O-][n+]1cc[n+]([O-])cc1. Metal clusters: 8 [O].[O].[O][Nd]([O])([O])([O])([O])[O]. RCSR code: bcu. The MOF has largest included sphere 4.46 A, density 1.45 g/cm3, surface area 3538.87 m2/g, accessible volume 0.26 cm3/g

ZOXTEN_clean

HoZnC12H7(NO2)4 crystallizes in the monoclinic C2/c space group. Ho(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(7), one O(8), and two equivalent O(6) atoms. The Ho(1)-O(1) bond length is 2.43 Å. The Ho(1)-O(4) bond length is 2.28 Å. The Ho(1)-O(7) bond length is 2.28 Å. The Ho(1)-O(8) bond length is 2.22 Å. There is one shorter (2.40 Å) and one longer (2.52 Å) Ho(1)-O(6) bond length. Zn(1) is bonded in an octahedral geometry to one N(2), one N(3), one N(4), one O(2), one O(3), and one O(5) atom. The Zn(1)-N(2) bond length is 2.11 Å. The Zn(1)-N(3) bond length is 2.05 Å. The Zn(1)-N(4) bond length is 2.07 Å. The Zn(1)-O(2) bond length is 2.25 Å. The Zn(1)-O(3) bond length is 2.17 Å. The Zn(1)-O(5) bond length is 2.21 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(7) atom. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(7) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(10), one N(3), and one N(4) atom. The C(2)-C(10) bond length is 1.49 Å. The C(2)-N(3) bond length is 1.33 Å. The C(2)-N(4) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(11), one C(12), and one N(1) atom. The C(3)-C(11) bond length is 1.47 Å. The C(3)-C(12) bond length is 1.37 Å. The C(3)-N(1) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(9) and one N(4) atom. The C(4)-C(9) bond length is 1.38 Å. The C(4)-N(4) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(8) atom. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(8) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one N(2) atom. The C(6)-C(8) bond length is 1.48 Å. The C(6)-N(1) bond length is 1.35 Å. The C(6)-N(2) bond length is 1.32 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(4), and one O(5) atom. The C(7)-C(9) bond length is 1.46 Å. The C(7)-O(4) bond length is 1.27 Å. The C(7)-O(5) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(1,3,7) atoms. All C(8)-H(1,3,7) bond lengths are 0.96 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one N(3) atom. The C(9)-N(3) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(2); one H(6); and two equivalent H(4,5) atoms. The C(10)-H(6) bond length is 0.96 Å. Both C(10)-H(4,5) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(6) atom. The C(11)-O(1) bond length is 1.26 Å. The C(11)-O(6) bond length is 1.25 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(3) and one N(2) atom. The C(12)-N(2) bond length is 1.38 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(3), one C(6), and one H(2) atom. The N(1)-H(2) bond length is 0.88 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(12), and one C(6) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(2), and one C(9) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(2), and one C(4) atom. There are four inequivalent H sites. In the first H site, H(1,3,7) is bonded in a single-bond geometry to one C(8) 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(4,5) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ho(1) and one C(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ho(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ho(1) and one C(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ho(1) and one C(5) atom. Linkers: 4 Cc1nc(C([O])=O)c(C([O])=O)[nH]1 ,2 CC1=NC(C([O])=O)=C(C([O])=O)[N]1 ,1 CC1=N[C](C([O])=O)C(C([O])=O)=N1. Metal clusters: 4 [Ho] ,4 [Zn]. The MOF has largest included sphere 5.97 A, density 1.95 g/cm3, surface area 2832.45 m2/g, accessible volume 0.21 cm3/g

ZIMLEO_clean

DyC5NHO4(CH)2 crystallizes in the tetragonal I4_1/a space group. The structure consists of thirty-two 02329_fluka molecules inside a DyC5NHO4 framework. In the DyC5NHO4 framework, Dy(1) is bonded in a distorted pentagonal planar geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Dy(1)-N(1) bond length is 2.46 Å. The Dy(1)-O(1) bond length is 2.41 Å. The Dy(1)-O(2) bond length is 2.39 Å. The Dy(1)-O(3) bond length is 2.36 Å. The Dy(1)-O(4) bond length is 2.34 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.33 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-N(1) bond length is 1.33 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.27 Å. The C(6)-O(2) bond length is 1.25 Å. In the fifth 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 1.26 Å. The C(7)-O(4) bond length is 1.25 Å. N(1) is bonded in a trigonal planar geometry to one Dy(1), one C(1), and one C(5) atom. H(3) is bonded in a single-bond geometry to one C(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(7) atom. Linkers: 16 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 16 [Dy]. The MOF has largest included sphere 8.83 A, density 1.14 g/cm3, surface area 2812.89 m2/g, accessible volume 0.56 cm3/g

ESIFET_clean

CdC6H6(N2O)2 crystallizes in the trigonal R-3 space group. Cd(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one N(2), one N(3), one O(1), and one O(2) atom. The Cd(1)-N(1) bond length is 2.28 Å. The Cd(1)-N(2) bond length is 2.22 Å. The Cd(1)-N(3) bond length is 2.21 Å. The Cd(1)-O(1) bond length is 2.21 Å. The Cd(1)-O(2) bond length is 2.41 Å. There are six inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(1) atom. The C(3)-N(2) bond length is 1.29 Å. The C(3)-O(1) bond length is 1.29 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one N(3) atom. The C(4)-N(3) bond length is 1.37 Å. In the third C site, C(5) is bonded in a 3-coordinate geometry to one C(2), one H(2), one H(3), and one H(4) atom. The C(5)-C(2) bond length is 1.48 Å. The C(5)-H(2) bond length is 0.82 Å. The C(5)-H(3) bond length is 0.89 Å. The C(5)-H(4) bond length is 1.23 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(4) and one O(2) atom. The C(6)-N(4) bond length is 1.30 Å. The C(6)-O(2) bond length is 1.26 Å. In the fifth 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 1.39 Å. In the sixth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one N(3) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.34 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cd(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(3), and one H(1) atom. The N(2)-H(1) bond length is 0.94 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(2), and one C(4) atom. In the fourth N site, N(4) is bonded in a distorted water-like geometry to one C(6), one H(5), and one H(6) atom. The N(4)-H(5) bond length is 0.95 Å. The N(4)-H(6) bond length is 0.78 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(4) atom. 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(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(6) atom. Linkers: 3 [CH2]C1=NC(C(N)=O)=C(C([NH])=O)[N]1 ,15 [CH2]C1=N[C](C([NH])=O)C(C(N)=O)=N1. Metal clusters: 18 [Cd]. The MOF has largest included sphere 8.83 A, density 1.43 g/cm3, surface area 3249.25 m2/g, accessible volume 0.41 cm3/g

CAYDEN_clean

CuC6N8H8O crystallizes in the tetragonal P4_3 space group. Cu(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(4), one N(5), one N(8), and one O(1) atom. The Cu(1)-N(1) bond length is 1.93 Å. The Cu(1)-N(4) bond length is 1.96 Å. The Cu(1)-N(5) bond length is 1.95 Å. The Cu(1)-N(8) bond length is 1.99 Å. The Cu(1)-O(1) bond length is 2.33 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(4) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(4) bond length is 1.33 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1) and two equivalent H(1,2) atoms. Both C(2)-H(1,2) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(3,4) and one O(1) atom. Both C(3)-H(3,4) bond lengths are 0.97 Å. The C(3)-O(1) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(5,6) and one O(1) atom. Both C(4)-H(5,6) bond lengths are 0.97 Å. The C(4)-O(1) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a water-like geometry to one C(6) and two equivalent H(7,8) atoms. The C(5)-C(6) bond length is 1.50 Å. Both C(5)-H(7,8) bond lengths are 0.97 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(5), and one N(8) atom. The C(6)-N(5) bond length is 1.36 Å. The C(6)-N(8) bond length is 1.29 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.30 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.38 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cu(1), one C(1), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(6), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a water-like geometry to one N(5) and one N(7) atom. The N(6)-N(7) bond length is 1.30 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. The N(7)-N(8) bond length is 1.36 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(6), and one N(7) atom. There are four inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(3), and one C(4) atom. Linkers: 4 C(CC1=NN=N[N]1)OCCC1=N[N]N=N1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 5.05 A, density 1.51 g/cm3, surface area 3942.45 m2/g, accessible volume 0.25 cm3/g

ZOMNOG_clean

ZnH18(C7N2)2 is Indium-like structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two ZnH18(C7N2)2 clusters. Zn(1) is bonded in a distorted square co-planar geometry to two equivalent N(1) and two equivalent H(9) atoms. Both Zn(1)-N(1) bond lengths are 2.15 Å. Both Zn(1)-H(9) bond lengths are 1.71 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(1,2) atoms. The C(1)-N(2) bond length is 1.47 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(7); one N(2); and two equivalent H(3,4) atoms. The C(2)-C(7) bond length is 1.50 Å. The C(2)-N(2) bond length is 1.47 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(4)-N(1) bond length is 1.30 Å. The C(4)-H(6) 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(1) and one H(7) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(7) bond length is 0.93 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(3)-C(7) bond length is 1.36 Å. The C(3)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(8) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-H(8) 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(3), and one C(6) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(4), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one H(9) atom. The N(2)-H(9) bond length is 0.86 Å. There are seven inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(9) is bonded in a distorted single-bond geometry to one Zn(1) and one N(2) atom. Linkers: 2 c1cc(C[N]CC[N]Cc2ccncc2)ccn1. Metal clusters: 2 [NH].[NH].[Zn]. The MOF has largest included sphere 5.94 A, density 0.87 g/cm3, surface area 5144.00 m2/g, accessible volume 0.64 cm3/g

VIYTAA_clean

Zn3P2H14(C2O)14 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)CO3 tetrahedra. The Zn(1)-O(1) bond length is 1.96 Å. The Zn(1)-O(3) bond length is 2.00 Å. The Zn(1)-O(5) bond length is 1.91 Å. The Zn(1)-O(6) bond length is 1.90 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(4) and two equivalent O(7) atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent P(1)CO3 tetrahedra. Both Zn(2)-O(4) bond lengths are 1.93 Å. Both Zn(2)-O(7) bond lengths are 1.88 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 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 1.39 Å. The C(2)-C(4) bond length is 1.38 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(4)-C(6) bond length is 1.38 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(3), one C(7), and one C(8) atom. The C(5)-C(7) bond length is 1.48 Å. The C(5)-C(8) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(8), and one C(9) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(5) atom. The C(7)-C(10) bond length is 1.39 Å. The C(7)-C(11) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(5), one C(6), and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.24 Å. The C(9)-O(4) bond length is 1.23 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(14) and one H(6) atom. The C(12)-C(14) bond length is 1.39 Å. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(13)-C(14) bond length is 1.39 Å. 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(12), one C(13), and one P(1) atom. The C(14)-P(1) bond length is 1.80 Å. P(1) is bonded to one C(14), one O(5), one O(6), and one O(7) atom to form PCO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.51 Å. The P(1)-O(7) bond length is 1.52 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(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one 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 bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-c2ccc(P([O])([O])=O)cc2)c1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 5.13 A, density 1.31 g/cm3, surface area 3839.38 m2/g, accessible volume 0.35 cm3/g

VAKNAZ_clean

Cd2C20N2H15O9(CH)3(CH2)2 crystallizes in the tetragonal P4_12_12 space group. The structure consists of twenty-four 02329_fluka molecules and sixteen 02329_fluka molecules inside a Cd2C20N2H15O9 framework. In the Cd2C20N2H15O9 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to one N(1), one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. The Cd(1)-N(1) bond length is 2.33 Å. The Cd(1)-O(1) bond length is 2.53 Å. The Cd(1)-O(2) bond length is 2.29 Å. The Cd(1)-O(3) bond length is 2.30 Å. The Cd(1)-O(4) bond length is 2.54 Å. The Cd(1)-O(7) bond length is 2.23 Å. The Cd(1)-O(8) bond length is 2.55 Å. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to one Cd(2), two equivalent O(5), and two equivalent O(9) atoms. The Cd(2)-Cd(2) bond length is 0.68 Å. There is one shorter (2.23 Å) and one longer (2.32 Å) Cd(2)-O(5) bond length. There is one shorter (2.34 Å) and one longer (2.39 Å) Cd(2)-O(9) bond length. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.26 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 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.48 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.25 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-O(3) bond length is 1.28 Å. The C(9)-O(4) bond length is 1.21 Å. In the ninth 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 1.37 Å. The C(10)-C(15) bond length is 1.37 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(13)-C(14) bond length is 1.36 Å. The C(13)-H(7) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.43 Å. The C(14)-C(16) bond length is 1.49 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(8) atom. The C(15)-H(8) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.26 Å. The C(16)-O(8) bond length is 1.23 Å. In the fifteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(17)-N(1) bond length is 1.36 Å. The C(17)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(11) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-H(11) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.43 Å. The C(20)-C(22) bond length is 1.47 Å. In the eighteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(1), and one H(12) atom. The C(21)-N(1) bond length is 1.30 Å. The C(21)-H(12) bond length is 0.93 Å. In the nineteenth C site, C(22) is bonded in a 3-coordinate geometry to one C(20); one N(2); and two equivalent H(13,14) atoms. The C(22)-N(2) bond length is 1.48 Å. Both C(22)-H(13,14) bond lengths are 0.97 Å. In the twentieth C site, C(23) is bonded in a 3-coordinate geometry to one N(2), one H(15), and one H(16) atom. The C(23)-N(2) bond length is 1.46 Å. The C(23)-H(15) bond length is 0.97 Å. The C(23)-H(16) bond length is 0.97 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(17), and one C(21) atom. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one C(22); one C(23); and two equivalent H(21,22) atoms. Both N(2)-H(21,22) bond lengths are 0.89 Å. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) 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(15) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(13,14) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(21,22) is bonded in a single-bond geometry to one N(2) atom. There are nine 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(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cd(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cd(2) and one C(8) 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 water-like geometry to one Cd(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cd(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Cd(2) atoms. Linkers: 1 [CH2].[CH2].[CH2].[CH2].[CH2][CH][CH][CH][NH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[CH].[CH]=[CH].[CH]=[CH].[CH]=[N].[CH]=[N].[CH][NH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]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Metal clusters: 4 [O][Cd](O[C]=O)[Cd]([O])O[C]=O. The MOF has largest included sphere 6.17 A, density 0.85 g/cm3, surface area 4314.32 m2/g, accessible volume 0.81 cm3/g

EDIKIL_clean

Y(CO2)4 crystallizes in the monoclinic Cc space group. Y(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 Y(1)-O(1) bond length is 2.30 Å. The Y(1)-O(2) bond length is 2.35 Å. The Y(1)-O(3) bond length is 2.34 Å. The Y(1)-O(4) bond length is 2.34 Å. The Y(1)-O(5) bond length is 2.39 Å. The Y(1)-O(6) bond length is 2.41 Å. The Y(1)-O(7) bond length is 2.37 Å. The Y(1)-O(8) bond length is 2.40 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(5) atom. The C(1)-O(1) bond length is 1.37 Å. The C(1)-O(5) bond length is 1.19 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 1.32 Å. The C(2)-O(4) bond length is 1.14 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(6) atom. The C(3)-O(2) bond length is 1.20 Å. The C(3)-O(6) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(4)-O(7) bond length is 1.31 Å. The C(4)-O(8) bond length is 1.22 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Y(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Y(1) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Y(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Y(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Y(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Y(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Y(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Y(1) and one C(4) atom. Linkers: 7 [O]C(=O)C([O])=O. Metal clusters: 4 [Y]. The MOF has largest included sphere 5.00 A, density 1.34 g/cm3, surface area 2953.88 m2/g, accessible volume 0.47 cm3/g

IYIHUU_manual

ZnC25NH13O4Br crystallizes in the monoclinic Pm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square pyramidal geometry to one N(1,2); two equivalent O(1,3); and two equivalent O(2,4) atoms. The Zn(1)-N(1,2) bond length is 1.90 Å. Both Zn(1)-O(1,3) bond lengths are 2.03 Å. Both Zn(1)-O(2,4) bond lengths are 2.05 Å. In the second Zn site, Zn(2) is bonded in a square pyramidal geometry to one N(1,2); two equivalent O(1,3); and two equivalent O(2,4) atoms. The Zn(2)-N(1,2) bond length is 1.90 Å. Both Zn(2)-O(1,3) bond lengths are 2.03 Å. Both Zn(2)-O(2,4) bond lengths are 2.05 Å. There are twenty-five inequivalent C sites. In the first C site, C(1,9) is bonded in a distorted bent 120 degrees geometry to one C(2); one O(1,3); and one O(2,4) atom. The C(1,9)-C(2) bond length is 1.55 Å. The C(1,9)-O(1,3) bond length is 1.22 Å. The C(1,9)-O(2,4) bond length is 1.22 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1,9); one C(3,11); and one C(7,15) atom. The C(2)-C(3,11) bond length is 1.36 Å. The C(2)-C(7,15) bond length is 1.40 Å. In the third C site, C(3,11) is bonded in a distorted trigonal planar geometry to one C(2); one C(4,12); and one H(1,5) atom. The C(3,11)-C(4,12) bond length is 1.38 Å. The C(3,11)-H(1,5) bond length is 1.14 Å. In the fourth C site, C(4,12) is bonded in a distorted trigonal planar geometry to one C(3,11); one C(5,13); and one H(2,6) atom. The C(4,12)-C(5,13) bond length is 1.39 Å. The C(4,12)-H(2,6) bond length is 1.14 Å. In the fifth C site, C(5,13) is bonded in a trigonal planar geometry to one C(4,12); one C(6); and one C(8,16) atom. The C(5,13)-C(6) bond length is 1.37 Å. The C(5,13)-C(8,16) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5,13); one C(7,15); and one H(3,7) atom. The C(6)-C(7,15) bond length is 1.34 Å. The C(6)-H(3,7) bond length is 1.14 Å. In the seventh C site, C(7,15) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7,15)-H(4) bond length is 1.14 Å. In the eighth C site, C(8,16) is bonded in a trigonal planar geometry to one C(17,18); one C(5,13); and one C(8,16) atom. The C(8,16)-C(17,18) bond length is 1.41 Å. The C(8,16)-C(8,16) bond length is 1.35 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(1,9); one C(3,11); and one C(7,15) atom. The C(10)-C(1,9) bond length is 1.55 Å. The C(10)-C(3,11) bond length is 1.36 Å. The C(10)-C(7,15) bond length is 1.40 Å. In the tenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(5,13); one C(7,15); and one H(3,7) atom. The C(14)-C(5,13) bond length is 1.37 Å. The C(14)-C(7,15) bond length is 1.34 Å. The C(14)-H(3,7) bond length is 1.14 Å. In the eleventh C site, C(17,18) is bonded in a trigonal planar geometry to two equivalent C(8,16) and one Br(1,2) atom. The C(17,18)-Br(1,2) bond length is 1.90 Å. In the twelfth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20); one N(1,2); and one H(9,13) atom. The C(19)-C(20) bond length is 1.42 Å. The C(19)-N(1,2) bond length is 1.42 Å. The C(19)-H(9,13) bond length is 1.14 Å. In the thirteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(10) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(10) bond length is 1.14 Å. In the fourteenth 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 1.40 Å. The C(21)-C(24) bond length is 1.40 Å. In the fifteenth C site, C(22) is bonded in a trigonal planar geometry to one C(21); one C(23); and one C(25,33) atom. The C(22)-C(23) bond length is 1.41 Å. The C(22)-C(25,33) bond length is 1.40 Å. In the sixteenth C site, C(23) is bonded in a distorted water-like geometry to one C(22); one N(1,2); and one H(11,15) atom. The C(23)-N(1,2) bond length is 1.37 Å. The C(23)-H(11,15) bond length is 1.14 Å. In the seventeenth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(21), one C(32), and one H(12) atom. The C(24)-C(32) bond length is 1.67 Å. The C(24)-H(12) bond length is 1.14 Å. In the eighteenth C site, C(25,33) is bonded in a linear geometry to one C(22) and one C(26,34) atom. The C(25,33)-C(26,34) bond length is 1.21 Å. In the nineteenth C site, C(26,34) is bonded in a linear geometry to one C(25,33) and one H(17,18) atom. The C(26,34)-H(17,18) bond length is 1.14 Å. In the twentieth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(28); one N(1,2); and one H(9,13) atom. The C(27)-C(28) bond length is 1.42 Å. The C(27)-N(1,2) bond length is 1.42 Å. The C(27)-H(9,13) bond length is 1.14 Å. In the twenty-first C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(29), and one H(14) atom. The C(28)-C(29) bond length is 1.38 Å. The C(28)-H(14) bond length is 1.14 Å. In the twenty-second C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(32) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-C(32) bond length is 1.40 Å. In the twenty-third C site, C(30) is bonded in a trigonal planar geometry to one C(25,33); one C(29); and one C(31) atom. The C(30)-C(25,33) bond length is 1.40 Å. The C(30)-C(31) bond length is 1.41 Å. In the twenty-fourth C site, C(31) is bonded in a distorted water-like geometry to one C(30); one N(1,2); and one H(11,15) atom. The C(31)-N(1,2) bond length is 1.37 Å. The C(31)-H(11,15) bond length is 1.14 Å. In the twenty-fifth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(24), one C(29), and one H(16) atom. The C(32)-H(16) bond length is 1.14 Å. N(1,2) is bonded in a trigonal planar geometry to one Zn(1), one C(19), and one C(23) atom. There are twelve inequivalent H sites. In the first H site, H(1,5) is bonded in a single-bond geometry to one C(3,11) atom. In the second H site, H(2,6) is bonded in a single-bond geometry to one C(4,12) atom. In the third H site, H(3,7) 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(7,15) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(7,15) atom. The H(8)-C(7,15) bond length is 1.14 Å. In the sixth H site, H(9,13) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(11,15) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(32) atom. In the twelfth H site, H(17,18) is bonded in a distorted linear geometry to one C(26,34) and one H(17,18) atom. The H(17,18)-H(17,18) bond length is 0.51 Å. There are two inequivalent O sites. In the first O site, O(1,3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1,9) atom. In the second O site, O(2,4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1,9) atom. Br(1,2) is bonded in a single-bond geometry to one C(17,18) atom. Linkers: 8 C#Cc1cnccc1/C=C/c1ccncc1C#C ,8 [O]C(=O)c1ccc(-c2c(Br)c(-c3ccc(C([O])=O)cc3)c(-c3ccc(C([O])=O)cc3)c(Br)c2-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 8 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 11.81 A, density 0.63 g/cm3, surface area 4208.73 m2/g, accessible volume 1.10 cm3/g

VUSKAW_clean

Zn4C24H12O13 is alpha Po structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four Zn4C24H12O13 clusters. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(4) 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 1.95 Å. In the second Zn site, Zn(2) is bonded to one O(6), one O(7), and two equivalent O(1) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(6) bond length is 1.95 Å. The Zn(2)-O(7) bond length is 1.94 Å. Both Zn(2)-O(1) bond lengths are 1.96 Å. In the third Zn site, Zn(3) is bonded to one O(6), one O(8), and two equivalent O(3) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(6) bond length is 1.95 Å. The Zn(3)-O(8) bond length is 1.99 Å. Both Zn(3)-O(3) bond lengths are 1.93 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(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 1.30 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 1.34 Å. The C(2)-C(4) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(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 bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.46 Å. The C(5)-O(3) bond length is 1.29 Å. The C(5)-O(4) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-C(8) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(6) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(15) and one H(5) atom. The C(9)-C(15) bond length is 1.35 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(10)-C(11) bond length is 1.45 Å. The C(10)-O(7) bond length is 1.23 Å. The C(10)-O(8) bond length is 1.28 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(13) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-C(13) bond length is 1.37 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(11) 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 distorted bent 120 degrees geometry to one C(15) and two equivalent O(5) atoms. The C(14)-C(15) bond length is 1.55 Å. Both C(14)-O(5) bond lengths are 1.26 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14) and two equivalent C(9) atoms. 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(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) 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(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a tetrahedral geometry to one Zn(2), one Zn(3), and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(10) 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 14.99 A, density 0.59 g/cm3, surface area 3754.16 m2/g, accessible volume 1.29 cm3/g

AVUCEA_clean

CoH3(C3O2)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(11), one O(12), one O(3), and one O(7) atom to form distorted corner-sharing CoO5 square pyramids. The Co(1)-O(1) bond length is 2.03 Å. The Co(1)-O(11) bond length is 2.25 Å. The Co(1)-O(12) bond length is 2.17 Å. The Co(1)-O(3) bond length is 2.05 Å. The Co(1)-O(7) bond length is 2.04 Å. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(4), one O(8), and one O(9) atom to form distorted corner-sharing CoO5 square pyramids. The Co(2)-O(10) bond length is 2.23 Å. The Co(2)-O(12) bond length is 2.05 Å. The Co(2)-O(4) bond length is 2.03 Å. The Co(2)-O(8) bond length is 2.06 Å. The Co(2)-O(9) bond length is 2.14 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 1.39 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a 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 1.04 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(9) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.83 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.98 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.24 Å. The C(8)-O(6) 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(3), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.26 Å. The C(9)-O(4) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(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 1.38 Å. The C(10)-C(16) bond length is 1.51 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(4) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(4) bond length is 0.94 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(17) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(17) bond length is 1.49 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(5) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(5) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(18) bond length is 1.49 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(6) atom. The C(15)-H(6) bond length is 0.96 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.26 Å. The C(16)-O(8) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(17)-O(10) bond length is 1.26 Å. The C(17)-O(9) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(14), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.24 Å. The C(18)-O(12) 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(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(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(9) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(8) 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 120 degrees geometry to one Co(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one C(16) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Co(2) and one C(17) atom. In the tenth O site, O(10) is bonded in an L-shaped geometry to one Co(2) and one C(17) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Co(1) and one C(18) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one C(18) atom. Linkers: 36 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 18 O=[C]O[Co]12O[C]O[Co]3(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 10.63 A, density 0.89 g/cm3, surface area 3797.41 m2/g, accessible volume 0.78 cm3/g

ESEQUO_clean

Co3H20(C7O4)4 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Co3H20(C7O4)4 cluster. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form corner-sharing CoO5 square pyramids. The corner-sharing octahedral tilt angles are 71°. The Co(1)-O(3) bond length is 2.17 Å. The Co(1)-O(4) bond length is 2.14 Å. The Co(1)-O(6) bond length is 2.06 Å. The Co(1)-O(7) bond length is 2.07 Å. The Co(1)-O(8) bond length is 2.02 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CoO6 octahedra. Both Co(2)-O(1) bond lengths are 2.01 Å. Both Co(2)-O(2) bond lengths are 2.05 Å. Both Co(2)-O(3) bond lengths are 2.23 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(1)-C(3) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.98 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 1.36 Å. The C(2)-H(2) bond length is 0.98 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.50 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(8) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(3,4) and one O(3) atom. Both C(5)-H(3,4) bond lengths are 0.97 Å. The C(5)-O(3) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(5,6) and one O(4) atom. Both C(6)-H(5,6) bond lengths are 0.97 Å. The C(6)-O(4) bond length is 1.44 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-O(5) bond length is 1.26 Å. The C(7)-O(6) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.40 Å. In the ninth 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 0.98 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(10)-H(8) bond length is 0.98 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(2), and one O(7) atom. The C(11)-C(12) bond length is 1.50 Å. The C(11)-O(2) bond length is 1.24 Å. The C(11)-O(7) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(14) bond length is 1.38 Å. In the thirteenth 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 0.98 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(10) atom. The C(14)-H(10) bond length is 0.98 Å. 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(3,4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one 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(9) 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(14) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one C(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one C(11) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to 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(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(11) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1 ,2 [O]CC[O]. Metal clusters: 1 O=[C]O[Co]12(O[C]O[Co]3(O[C]O1)O[C]O[Co]1(O[C]=O)(O[C]O3)OCCO1)OCCO2. The MOF has largest included sphere 5.92 A, density 1.17 g/cm3, surface area 4030.96 m2/g, accessible volume 0.38 cm3/g

FATVOM_clean

(CuC9NH5O3)2CH crystallizes in the monoclinic C2/c space group. The structure consists of four 02329_fluka molecules inside a CuC9NH5O3 framework. In the CuC9NH5O3 framework, Cu(1) is bonded in a distorted square co-planar geometry to one N(1), one O(1), one O(2), and one O(3) atom. The Cu(1)-N(1) bond length is 1.97 Å. The Cu(1)-O(1) bond length is 2.04 Å. The Cu(1)-O(2) bond length is 1.99 Å. The Cu(1)-O(3) bond length is 1.95 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(3) atom. The C(1)-C(10) bond length is 1.40 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.49 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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.25 Å. The C(3)-O(2) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.39 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 1.48 Å. The C(6)-C(7) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(4) atom. The C(7)-C(8) bond length is 1.38 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(1), and one H(5) atom. The C(8)-N(1) 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 bent 120 degrees geometry to one C(10) and two equivalent O(3) atoms. The C(9)-C(10) bond length is 1.52 Å. Both C(9)-O(3) bond lengths are 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(9) and two equivalent C(1) atoms. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(4), and one C(8) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(5) 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. There are three inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Cu(1) and one C(3) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cu(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(9) atom. Linkers: 4 [O]C(=O)c1cccc(C([O])=O)c1C([O])=O ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [C]1O[Cu](O[C]O[Cu]2O[C]O2)O1. The MOF has largest included sphere 4.54 A, density 1.60 g/cm3, surface area 3569.61 m2/g, accessible volume 0.22 cm3/g

ZAFXAI_clean

Y3(C3O8)2(CH)6 crystallizes in the cubic Pn-3 space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules and four Y3(C3O8)2 clusters. In each Y3(C3O8)2 cluster, Y(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and three equivalent O(1) atoms. The Y(1)-O(2) bond length is 2.32 Å. The Y(1)-O(3) bond length is 2.32 Å. The Y(1)-O(4) bond length is 2.32 Å. The Y(1)-O(5) bond length is 2.33 Å. The Y(1)-O(6) bond length is 2.31 Å. There are two shorter (2.31 Å) and one longer (2.32 Å) Y(1)-O(1) bond length. 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(2) and one O(5) atom. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(5) bond length is 1.24 Å. In the second 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 1.27 Å. The C(4)-O(4) bond length is 1.28 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a trigonal non-coplanar geometry to three equivalent Y(1) atoms. In the second O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Y(1) atoms. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(1) atom. In the sixth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(4) atom. Linkers: 24 [O]C(=O)/C=C/C([O])=O. Metal clusters: 2 O=[C]O[Y]1(O[C]=O)O[Y](O[C]=O)(O[C]=O)O[Y]2(O[C]=O)(O[C]=O)O[Y]3(O[C]=O)(O[C]=O)O[Y](O[C]=O)(O[C]=O)(O1)O[Y](O[C]=O)(O[C]=O)(O2)O3 ,1 O=[C]O[Y]1(O[C]=O)O[Y]23(O[C]=O)O[C]O[Y]4(O[C]=O)(O[C]O[Y]5(O[C]=O)(O[C]=O)O[Y](O[C]=O)(O[C]=O)(O2)O[Y](O[C]=O)(O[C]=O)(O5)O4)(O1)O3 ,1 O=[C]O[Y]1(O[C]=O)O[Y]2(O[C]=O)(O[C]=O)O[Y]34(O[C]=O)O[C]O[Y](O[C]=O)(O[C]=O)(O[Y](O[C]=O)(O[C]=O)O3)(O4)O[Y](O[C]=O)(O[C]=O)(O1)O2. RCSR code: fcu. The MOF has largest included sphere 8.17 A, density 1.40 g/cm3, surface area 2538.93 m2/g, accessible volume 0.43 cm3/g

CUTBEA_clean

EuC17(NO2)3 crystallizes in the monoclinic C2/c space group. Eu(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Eu(1)-O(2) bond length is 2.44 Å. The Eu(1)-O(3) bond length is 2.51 Å. The Eu(1)-O(4) bond length is 2.44 Å. The Eu(1)-O(5) bond length is 2.41 Å. The Eu(1)-O(6) bond length is 2.40 Å. There is one shorter (2.38 Å) and one longer (2.77 Å) Eu(1)-O(1) bond length. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(15), one C(2), and one C(6) atom. The C(1)-C(15) bond length is 1.52 Å. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 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 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(2), and one C(4) atom. The C(3)-C(16) bond length is 1.52 Å. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3) and one C(5) atom. The C(4)-C(5) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(1) and one C(5) atom. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(12) and one C(8) atom. The C(7)-C(12) bond length is 1.39 Å. The C(7)-C(8) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(7), and one C(9) atom. The C(8)-C(13) bond length is 1.41 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees 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 trigonal planar geometry to one C(10), one C(12), and one C(17) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-C(17) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(11) and one C(7) atom. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(8), and one N(3) atom. The C(13)-C(14) bond length is 1.42 Å. The C(13)-N(3) bond length is 1.42 Å. In the fourteenth C site, C(14) is bonded in a distorted water-like geometry to one C(13) and one N(1) atom. The C(14)-N(1) bond length is 1.42 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(1), 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 1.24 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(16)-O(1) bond length is 1.24 Å. The C(16)-O(2) bond length is 1.26 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(17)-O(3) bond length is 1.26 Å. The C(17)-O(4) bond length is 1.26 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(14), one C(5), and one N(2) atom. The N(1)-N(2) bond length is 1.42 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.42 Å. In the third N site, N(3) is bonded in a single-bond geometry to one C(13) and one N(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Eu(1) and one C(16) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Eu(1) and one C(16) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Eu(1) and one C(17) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Eu(1) and one C(17) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Eu(1) and one C(15) atom. Linkers: 8 [O]C(=O)c1[c][c]c(-c2[c]n(-c3[c]c(C([O])=O)[c]c(C([O])=O)[c]3)nn2)[c][c]1. 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. The MOF has largest included sphere 7.42 A, density 1.05 g/cm3, surface area 3346.21 m2/g, accessible volume 0.62 cm3/g

MUZVUA_clean

(CdC16NH10O4)2(CH)4CH2 crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules and two isobutylene molecules inside a CdC16NH10O4 framework. In the CdC16NH10O4 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(2), one O(1), one O(3), one O(5), and one O(6) atom to form distorted corner-sharing CdNO4 square pyramids. The corner-sharing octahedral tilt angles are 79°. The Cd(1)-N(2) bond length is 2.29 Å. The Cd(1)-O(1) bond length is 2.27 Å. The Cd(1)-O(3) bond length is 2.24 Å. The Cd(1)-O(5) bond length is 2.37 Å. The Cd(1)-O(6) bond length is 2.42 Å. In the second Cd site, Cd(2) is bonded to one N(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form corner-sharing CdNO5 octahedra. The Cd(2)-N(1) bond length is 2.36 Å. The Cd(2)-O(2) bond length is 2.20 Å. The Cd(2)-O(4) bond length is 2.26 Å. The Cd(2)-O(5) bond length is 2.32 Å. The Cd(2)-O(7) bond length is 2.43 Å. The Cd(2)-O(8) bond length is 2.28 Å. There are thirty-two 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 1.24 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(4) 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) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(6) atom. The C(5)-C(5) bond length is 1.41 Å. The C(5)-C(6) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(8) atom. The C(7)-C(11) bond length is 1.41 Å. The C(7)-C(7) bond length is 1.41 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), one C(9), and one H(4) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.40 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(5) atom. The C(10)-H(5) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(11)-H(6) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.26 Å. The C(12)-O(4) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(17) and one H(7) atom. The C(13)-C(17) bond length is 1.41 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(15) and one H(8) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(8) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.36 Å. The C(15)-C(18) bond length is 1.50 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(9) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-H(9) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(17) atom. The C(17)-C(17) bond length is 1.41 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(18)-O(5) bond length is 1.28 Å. The C(18)-O(6) bond length is 1.24 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20), one C(23), and one H(10) atom. The C(19)-C(20) bond length is 1.34 Å. The C(19)-C(23) bond length is 1.44 Å. The C(19)-H(10) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.41 Å. The C(20)-C(24) bond length is 1.51 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(11) atom. The C(21)-H(11) 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(23) and one H(12) atom. The C(22)-C(23) bond length is 1.41 Å. The C(22)-H(12) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(19), one C(22), and one C(23) atom. The C(23)-C(23) bond length is 1.42 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(20), one O(7), and one O(8) atom. The C(24)-O(7) bond length is 1.24 Å. The C(24)-O(8) bond length is 1.24 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(13) atom. The C(25)-N(1) bond length is 1.31 Å. The C(25)-H(13) bond length is 0.95 Å. In the twenty-sixth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(16) atom. The C(29)-N(1) bond length is 1.32 Å. The C(29)-H(16) bond length is 0.95 Å. In the twenty-seventh C site, C(32) is bonded in a distorted water-like geometry to one C(33), one H(21), and one H(22) atom. The C(32)-C(33) bond length is 1.52 Å. The C(32)-H(21) bond length is 0.99 Å. The C(32)-H(22) bond length is 0.99 Å. In the twenty-eighth C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(37) atom. The C(33)-C(34) bond length is 1.37 Å. The C(33)-C(37) bond length is 1.35 Å. In the twenty-ninth C site, C(34) is bonded in a distorted single-bond geometry to one C(33), one C(35), and one H(23) atom. The C(34)-C(35) bond length is 1.37 Å. The C(34)-H(23) bond length is 0.95 Å. In the thirtieth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one N(2), and one H(24) atom. The C(35)-N(2) bond length is 1.32 Å. The C(35)-H(24) bond length is 0.95 Å. In the thirty-first C site, C(36) is bonded in a distorted trigonal planar geometry to one C(37), one N(2), and one H(25) atom. The C(36)-C(37) bond length is 1.35 Å. The C(36)-N(2) bond length is 1.34 Å. The C(36)-H(25) bond length is 0.95 Å. In the thirty-second C site, C(37) is bonded in a distorted single-bond geometry to one C(33), one C(36), and one H(26) atom. The C(37)-H(26) 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 Cd(2), one C(25), and one C(29) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(35), and one C(36) atom. There are twenty 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(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(34) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(35) atom. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(36) atom. In the twentieth H site, H(26) is bonded in a single-bond geometry to one C(37) atom. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a water-like geometry to one Cd(1) and one C(12) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Cd(2) and one C(12) atom. In the third O site, O(6) is bonded in an L-shaped geometry to one Cd(1) and one C(18) atom. In the fourth O site, O(7) is bonded in a distorted single-bond geometry to one Cd(2) and one C(24) atom. In the fifth O site, O(8) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(24) atom. In the sixth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(1) atom. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(1) atom. In the eighth O site, O(5) is bonded in a distorted T-shaped geometry to one Cd(1), one Cd(2), and one C(18) atom. Linkers: 4 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1 ,2 c1cc(CCCc2ccncc2)ccn1. Metal clusters: 2 [C]1O[Cd]2O[C]O[Cd]3(O1)(O[C]O2)O[C]O3. RCSR code: dia. The MOF has largest included sphere 6.29 A, density 1.05 g/cm3, surface area 4138.10 m2/g, accessible volume 0.49 cm3/g

LAKFIN_clean

ZnC4H4(NI)2(C4NH2)2 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen C4NH2 clusters and twenty-four ZnC4H4(NI)2 clusters. In eight of the C4NH2 clusters, there are twelve inequivalent C sites. In the first 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 1.39 Å. The C(9)-C(7) bond length is 1.47 Å. In the second C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5,8) atom. The C(10)-H(5,8) bond length is 0.95 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2,3) bond length is 0.95 Å. In the fourth C site, C(13) is bonded in a distorted single-bond geometry to one C(9) and one H(5,8) atom. The C(13)-H(5,8) bond length is 0.95 Å. In the fifth 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 1.39 Å. The C(14)-C(18) bond length is 1.39 Å. The C(14)-C(8) bond length is 1.46 Å. In the sixth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9,12) atom. The C(15)-H(9,12) bond length is 0.95 Å. In the seventh C site, C(18) is bonded in a distorted single-bond geometry to one C(14) and one H(9,12) atom. The C(18)-H(9,12) bond length is 0.95 Å. In the eighth 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 ninth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2,3) atom. The C(4)-H(2,3) bond length is 0.95 Å. In the tenth 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 1.35 Å. The C(6)-N(4) bond length is 1.33 Å. In the eleventh 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)-N(2) bond length is 1.33 Å. The C(7)-N(3) bond length is 1.35 Å. In the twelfth 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)-N(3) bond length is 1.35 Å. The C(8)-N(4) bond length is 1.36 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(6) and one C(8) atom. There are three inequivalent H sites. In the first H site, H(9,12) is bonded in a single-bond geometry to one C(15) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5,8) is bonded in a single-bond geometry to one C(10) atom. In eight of the C4NH2 clusters, 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 1.38 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 1.48 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 1.35 Å. The C(24)-N(8) bond length is 1.34 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 1.49 Å. The C(25)-N(8) bond length is 1.33 Å. The C(25)-N(9) bond length is 1.34 Å. In the sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(30), one N(10), and one N(9) atom. The C(26)-C(30) bond length is 1.50 Å. The C(26)-N(10) bond length is 1.34 Å. The C(26)-N(9) bond length is 1.35 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(29) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(29) bond length is 1.38 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(29) is bonded in a distorted single-bond geometry to one C(27) and one H(18) atom. The C(29)-H(18) bond length is 0.95 Å. In the tenth C site, C(30) is bonded in a trigonal planar geometry to one C(26), one C(31), and one C(32) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-C(32) bond length is 1.37 Å. In the eleventh C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(19) atom. The C(31)-H(19) bond length is 0.95 Å. In the twelfth C site, C(32) is bonded in a distorted single-bond geometry to one C(30) and one H(20) atom. The C(32)-H(20) 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(18) is bonded in a single-bond geometry to one C(29) 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(20) is bonded in a single-bond geometry to one C(32) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(7), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(7) bond length is 2.05 Å. The Zn(1)-I(1) bond length is 2.55 Å. The Zn(1)-I(2) bond length is 2.56 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 N(7) and one H(13) atom. The C(19)-N(7) bond length is 1.34 Å. The C(19)-H(13) bond length is 0.95 Å. In the second 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 third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(7) is bonded in a trigonal planar geometry to one Zn(1), one C(19), and one C(23) atom. There are four inequivalent H sites. In the first H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the second H site, H(16) is bonded in a single-bond geometry to one C(23) 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(1) 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 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 8.39 A, density 1.20 g/cm3, surface area 3301.40 m2/g, accessible volume 0.59 cm3/g

EZOFEF_clean

NiC8NH9O4 crystallizes in the cubic Fm-3m space group. Ni(1) is bonded in a square pyramidal geometry to one N(1) and four equivalent O(1) atoms. The Ni(1)-N(1) bond length is 1.97 Å. All Ni(1)-O(1) bond lengths are 2.01 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2) and two equivalent O(1) atoms. The C(1)-C(2) bond length is 1.49 Å. Both C(1)-O(1) bond lengths are 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(3) atoms. Both C(2)-C(3) bond lengths are 1.39 Å. In the third C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one H(2), one H(4), and two equivalent H(1) atoms. The C(4)-N(1) bond length is 1.40 Å. The C(4)-H(2) bond length is 1.28 Å. The C(4)-H(4) bond length is 0.96 Å. Both C(4)-H(1) bond lengths are 0.96 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. The C(3)-H(3) bond length is 0.93 Å. N(1) is bonded in a distorted single-bond geometry to one Ni(1), two equivalent C(4), and one H(2) atom. The N(1)-H(2) bond length is 0.88 Å. There are four inequivalent H sites. In the first H site, H(2) is bonded in a distorted single-bond geometry to two equivalent C(4) and one N(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(4) atom. O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 12 [Ni]. The MOF has largest included sphere 11.22 A, density 1.02 g/cm3, surface area 4084.82 m2/g, accessible volume 0.61 cm3/g

GUVKUE_clean

(ZnC16N5H10I2)2ZnC4H4(NI)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(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 2.07 Å. The Zn(1)-I(1) bond length is 2.56 Å. The Zn(1)-I(2) bond length is 2.52 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 N(1) and one H(1,3) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1,3) bond length is 0.95 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,3) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(1,3) bond length is 0.95 Å. In the third C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(24) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(24) bond length is 0.95 Å. In the fourth C site, C(20) is bonded in a distorted single-bond geometry to one C(23) and one H(14) atom. The C(20)-C(23) bond length is 1.38 Å. The C(20)-H(14) bond length is 0.95 Å. In the fifth C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-H(16) bond length is 0.95 Å. In the sixth C site, C(23) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.48 Å. In the seventh C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(10), and one N(12) atom. The C(24)-N(10) bond length is 1.33 Å. The C(24)-N(12) bond length is 1.34 Å. In the eighth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(17) atom. The C(25)-N(8) bond length is 1.33 Å. The C(25)-H(17) bond length is 0.95 Å. In the ninth C site, C(26) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(26)-C(29) bond length is 1.39 Å. The C(26)-H(18) bond length is 0.95 Å. In the tenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(8), and one H(19) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-N(8) bond length is 1.34 Å. The C(27)-H(19) bond length is 0.95 Å. In the eleventh C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(29), and one H(20) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(20) bond length is 0.95 Å. In the twelfth C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.47 Å. In the thirteenth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one N(10), and one N(11) atom. The C(30)-N(10) bond length is 1.34 Å. The C(30)-N(11) bond length is 1.35 Å. In the fourteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(35) and one H(22) atom. The C(32)-C(35) bond length is 1.38 Å. The C(32)-H(22) bond length is 0.95 Å. In the fifteenth C site, C(35) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.48 Å. In the sixteenth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35), one N(11), and one N(12) atom. The C(36)-N(11) bond length is 1.34 Å. The C(36)-N(12) bond length is 1.33 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(3) atom. In the second N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(25), and one C(27) atom. In the third N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(30) atom. In the fourth N site, N(11) is bonded in a bent 120 degrees geometry to one C(30) and one C(36) atom. In the fifth N site, N(12) is bonded in a bent 120 degrees geometry to one C(24) and one C(36) atom. There are nine inequivalent H sites. In the first H site, H(1,3) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the third H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the fourth H site, H(17) 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(27) atom. In the sixth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the seventh H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the eighth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the ninth H site, H(24) is bonded in a single-bond geometry to one C(34) 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. In eight of the ZnC16N5H10I2 clusters, Zn(2) is bonded in a distorted tetrahedral geometry to one N(3), one N(7), one I(3), and one I(4) atom. The Zn(2)-N(3) bond length is 2.06 Å. The Zn(2)-N(7) bond length is 2.06 Å. The Zn(2)-I(3) bond length is 2.53 Å. The Zn(2)-I(4) bond length is 2.54 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(5) and one H(2) atom. The C(2)-C(5) bond length is 1.40 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.95 Å. In the third 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 1.49 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(6)-N(4) bond length is 1.34 Å. The C(6)-N(6) bond length is 1.33 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(8)-C(11) bond length is 1.38 Å. The C(8)-H(6) bond length is 0.95 Å. In the sixth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(8) bond length is 0.95 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(11)-C(12) bond length is 1.49 Å. In the eighth 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 1.33 Å. The C(12)-N(5) bond length is 1.34 Å. In the ninth 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 1.34 Å. The C(13)-H(9) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(14)-C(17) bond length is 1.38 Å. The C(14)-H(10) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(3), and one H(11) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-N(3) bond length is 1.35 Å. The C(15)-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(15), 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 0.95 Å. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.49 Å. In the fourteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(5), and one N(6) atom. The C(18)-N(5) bond length is 1.33 Å. The C(18)-N(6) bond length is 1.33 Å. In the fifteenth 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 1.35 Å. The C(19)-H(13) bond length is 0.95 Å. In the sixteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(15) atom. The C(21)-N(7) bond length is 1.34 Å. The C(21)-H(15) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(13), and one C(15) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(12) and one C(6) atom. In the third N site, N(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(18) atom. In the fourth N site, N(6) is bonded in a bent 120 degrees geometry to one C(18) and one C(6) atom. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(19), and one C(21) 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(4) is bonded in a single-bond geometry to one C(4) 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(8) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(11) 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(16) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(21) 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 each ZnC4H4(NI)2 cluster, Zn(3) is bonded in a tetrahedral geometry to one N(2), one N(9), one I(5), and one I(6) atom. The Zn(3)-N(2) bond length is 2.05 Å. The Zn(3)-N(9) bond length is 2.05 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 four inequivalent C sites. In the first 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 1.32 Å. The C(9)-H(7) bond length is 0.95 Å. In the second C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(31)-N(9) bond length is 1.34 Å. The C(31)-H(21) bond length is 0.95 Å. In the third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(23) atom. The C(33)-N(9) bond length is 1.33 Å. The C(33)-H(23) bond length is 0.95 Å. In the fourth 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 1.35 Å. The C(7)-H(5) 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 Zn(3), one C(7), and one C(9) atom. In the second N site, N(9) is bonded in a trigonal planar geometry to one Zn(3), one C(31), and one C(33) atom. There are four inequivalent H sites. In the first H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the second H site, H(23) is bonded in a single-bond geometry to one C(33) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(7) 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. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.22 A, density 1.23 g/cm3, surface area 3328.29 m2/g, accessible volume 0.42 cm3/g

LUDKUS_clean

CuC11H8O6 crystallizes in the trigonal P-3m1 space group. 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 1.94 Å. Both Cu(1)-O(2) bond lengths are 1.91 Å. There are seven inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(3) atoms. The C(5)-C(7) bond length is 1.46 Å. Both C(5)-C(3) bond lengths are 1.39 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(4) atom. Both C(6)-C(2) bond lengths are 1.37 Å. The C(6)-H(4) bond length is 0.94 Å. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(5) and two equivalent O(3) atoms. Both C(7)-O(3) bond lengths are 1.28 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 1.49 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 fifth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.39 Å. In the sixth 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)-H(1) bond length is 0.97 Å. In the seventh C site, C(4) is bonded to one H(2), one H(3), one H(5), and one O(3) atom to form corner-sharing CH3O tetrahedra. The C(4)-H(2) bond length is 0.94 Å. The C(4)-H(3) bond length is 0.98 Å. The C(4)-H(5) bond length is 0.97 Å. The C(4)-O(3) bond length is 1.42 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(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(6) atom. In the fifth H site, H(5) is bonded in a bent 150 degrees geometry to two equivalent C(4) atoms. There are three inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one C(4) and one C(7) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 1 CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.[CH2]O[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.[CH2]O[C](OC)c1cc([C]=O)cc([C]=O)c1.[CH2]O[C](OC)c1cc([C]=O)cc([C]=O)c1.[CH2]O[C](OC)c1cc([C]=O)cc([C]=O)c1.[CH2]O[C](O[CH2])c1cc(C([O])=O)cc(C([O])=O)c1 ,2 CO[C](OC)c1cc([C]=O)cc([C]=O)c1.[CH2]O[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.[CH2]O[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.[CH2]O[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.[CH2]O[C](OC)c1cc([C]=O)cc([C]=O)c1.[CH2]O[C](O[CH2])c1cc([C]=O)cc([C]=O)c1 ,3 [CH2]O[C](O[CH2])c1cc(C([O])=O)cc(C([O])=O)c1 ,3 [CH]O[C](O[CH])c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 6.95 A, density 1.56 g/cm3, surface area 3344.82 m2/g, accessible volume 0.27 cm3/g

ILUJEF_clean

Sm2Co3C24(NO4)6(CH)18 crystallizes in the hexagonal P6/mcc space group. The structure consists of thirty-six 02329_fluka molecules inside a Sm2Co3C24(NO4)6 framework. In the Sm2Co3C24(NO4)6 framework, Sm(1) is bonded in a 9-coordinate geometry to three equivalent N(1) and six equivalent O(1) atoms. All Sm(1)-N(1) bond lengths are 2.53 Å. All Sm(1)-O(1) bond lengths are 2.46 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 2.07 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 1.23 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 Sm(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 Sm(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 [Sm] ,6 [Co]. The MOF has largest included sphere 7.09 A, density 1.57 g/cm3, surface area 3300.34 m2/g, accessible volume 0.26 cm3/g

XADFEP_clean

NiC9H4(NO2)2 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Ni(1)-N(1) bond length is 2.12 Å. The Ni(1)-N(2) bond length is 2.12 Å. The Ni(1)-O(1) bond length is 2.04 Å. The Ni(1)-O(3) bond length is 2.07 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(1), and one H(1) atom. The C(1)-C(8) 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 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one H(2) atom. The C(2)-C(10) bond length is 1.40 Å. The C(2)-N(2) bond length is 1.33 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(4), one C(5), and one C(6) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(5) 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 trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(7) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), one C(4), and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one 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 1.25 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.27 Å. The C(7)-O(4) bond length is 1.22 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(1) atoms. The C(8)-C(10) bond length is 1.47 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to two equivalent N(1) and one H(4) atom. Both C(9)-N(1) bond lengths are 1.32 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(2) atoms. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to two equivalent N(2) and one H(5) atom. Both C(11)-N(2) bond lengths are 1.33 Å. The C(11)-H(5) 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 Ni(1), one C(1), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(11), and one C(2) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) 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 bent 120 degrees geometry to one Ni(1) and one C(6) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(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: 3 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O ,2 c1ncc(-c2cncnc2)cn1. Metal clusters: 4 O=[C]O[Ni]O[C]=O. The MOF has largest included sphere 4.16 A, density 1.33 g/cm3, surface area 3955.60 m2/g, accessible volume 0.36 cm3/g

PODKOK_clean

Cu3C48H24(N5O6)2 crystallizes in the tetragonal I4/m space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(7) atoms. Both Cu(1)-O(4) bond lengths are 1.95 Å. Both Cu(1)-O(7) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(11), one O(12), and one O(2) atom. The Cu(2)-O(1) bond length is 1.95 Å. The Cu(2)-O(11) bond length is 1.96 Å. The Cu(2)-O(12) bond length is 1.94 Å. The Cu(2)-O(2) bond length is 1.95 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(6) and two equivalent O(8) atoms. Both Cu(3)-O(6) bond lengths are 1.97 Å. Both Cu(3)-O(8) bond lengths are 1.96 Å. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(3), one O(5), and one O(9) atom. The Cu(4)-O(10) bond length is 1.96 Å. The Cu(4)-O(3) bond length is 1.95 Å. The Cu(4)-O(5) bond length is 1.96 Å. The Cu(4)-O(9) bond length is 1.96 Å. There are forty-eight inequivalent C sites. In the first C site, C(45) is bonded in a distorted trigonal planar geometry to one C(13), one C(20), and one N(8) atom. The C(45)-C(13) bond length is 1.37 Å. The C(45)-C(20) bond length is 1.44 Å. The C(45)-N(8) bond length is 1.45 Å. In the second C site, C(46) is bonded in a trigonal planar geometry to one C(11), one C(32), and one C(39) atom. The C(46)-C(11) bond length is 1.35 Å. The C(46)-C(32) bond length is 1.39 Å. The C(46)-C(39) bond length is 1.53 Å. In the third C site, C(47) is bonded in a distorted trigonal planar geometry to one C(27), one C(28), and one N(2) atom. The C(47)-C(27) bond length is 1.31 Å. The C(47)-C(28) bond length is 1.35 Å. The C(47)-N(2) bond length is 1.53 Å. In the fourth C site, C(48) is bonded in a trigonal planar geometry to one C(29), one C(32), and one C(35) atom. The C(48)-C(29) bond length is 1.56 Å. The C(48)-C(32) bond length is 1.37 Å. The C(48)-C(35) bond length is 1.36 Å. In the fifth C site, C(1) is bonded in a distorted single-bond geometry to one C(17), one C(31), and one H(5) atom. The C(1)-C(17) bond length is 1.40 Å. The C(1)-C(31) bond length is 1.38 Å. The C(1)-H(5) bond length is 0.95 Å. In the sixth C site, C(2) is bonded in a trigonal planar geometry to one C(12), one C(38), and one C(41) atom. The C(2)-C(12) bond length is 1.51 Å. The C(2)-C(38) bond length is 1.39 Å. The C(2)-C(41) bond length is 1.36 Å. In the seventh C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(11), and one O(3) atom. The C(3)-C(17) bond length is 1.51 Å. The C(3)-O(11) bond length is 1.23 Å. The C(3)-O(3) bond length is 1.27 Å. In the eighth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(18), and one N(7) atom. The C(4)-C(10) bond length is 1.61 Å. The C(4)-C(18) bond length is 1.37 Å. The C(4)-N(7) bond length is 1.32 Å. In the ninth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(16), one C(26), and one N(4) atom. The C(5)-C(16) bond length is 1.38 Å. The C(5)-C(26) bond length is 1.55 Å. The C(5)-N(4) bond length is 1.22 Å. In the tenth C site, C(6) is bonded in a distorted single-bond geometry to one C(40), one C(43), and one H(10) atom. The C(6)-C(40) bond length is 1.32 Å. The C(6)-C(43) bond length is 1.37 Å. The C(6)-H(10) bond length is 0.95 Å. In the eleventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(21), one C(27), and one H(7) atom. The C(7)-C(21) bond length is 1.31 Å. The C(7)-C(27) bond length is 1.37 Å. The C(7)-H(7) bond length is 0.95 Å. In the twelfth C site, C(8) is bonded in a distorted single-bond geometry to one C(21), one C(22), and one N(10) atom. The C(8)-C(21) bond length is 1.51 Å. The C(8)-C(22) bond length is 1.33 Å. The C(8)-N(10) bond length is 1.27 Å. In the thirteenth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(24), one C(36), and one N(2) atom. The C(9)-C(24) bond length is 1.30 Å. The C(9)-C(36) bond length is 1.33 Å. The C(9)-N(2) bond length is 1.41 Å. In the fourteenth C site, C(10) is bonded in a trigonal planar geometry to one C(19), one C(4), and one C(40) atom. The C(10)-C(19) bond length is 1.33 Å. The C(10)-C(40) bond length is 1.25 Å. In the fifteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(46) and one H(18) atom. The C(11)-H(18) bond length is 0.95 Å. In the sixteenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(12), and one O(9) atom. The C(12)-O(12) bond length is 1.23 Å. The C(12)-O(9) bond length is 1.26 Å. In the seventeenth C site, C(13) is bonded in a distorted single-bond geometry to one C(31), one C(45), and one H(4) atom. The C(13)-C(31) bond length is 1.39 Å. The C(13)-H(4) bond length is 0.95 Å. In the eighteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(10), and one O(2) atom. The C(14)-C(31) bond length is 1.56 Å. The C(14)-O(10) bond length is 1.24 Å. The C(14)-O(2) bond length is 1.24 Å. In the nineteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one H(22) atom. The C(15)-C(24) bond length is 1.44 Å. The C(15)-C(26) bond length is 1.32 Å. The C(15)-H(22) bond length is 0.95 Å. In the twentieth C site, C(16) is bonded in a 2-coordinate geometry to one C(5), one N(6), and one H(23) atom. The C(16)-N(6) bond length is 1.26 Å. The C(16)-H(23) bond length is 0.95 Å. In the twenty-first C site, C(17) is bonded in a trigonal planar geometry to one C(1), one C(20), and one C(3) atom. The C(17)-C(20) bond length is 1.34 Å. In the twenty-second C site, C(18) is bonded in a distorted trigonal planar geometry to one C(4), one N(3), and one H(2) atom. The C(18)-N(3) bond length is 1.29 Å. The C(18)-H(2) bond length is 0.95 Å. In the twenty-third C site, C(19) is bonded in a distorted trigonal planar geometry to one C(10), one C(44), and one H(12) atom. The C(19)-C(44) bond length is 1.42 Å. The C(19)-H(12) bond length is 0.95 Å. In the twenty-fourth C site, C(20) is bonded in a distorted single-bond geometry to one C(17), one C(45), and one H(20) atom. The C(20)-H(20) bond length is 0.95 Å. In the twenty-fifth C site, C(21) is bonded in a trigonal planar geometry to one C(30), one C(7), and one C(8) atom. The C(21)-C(30) bond length is 1.30 Å. In the twenty-sixth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(8), one N(8), and one H(8) atom. The C(22)-N(8) bond length is 1.27 Å. The C(22)-H(8) bond length is 0.95 Å. In the twenty-seventh C site, C(23) is bonded in a trigonal planar geometry to one C(25), one C(33), and one C(38) atom. The C(23)-C(25) bond length is 1.52 Å. The C(23)-C(33) bond length is 1.38 Å. The C(23)-C(38) bond length is 1.40 Å. In the twenty-eighth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(15), one C(9), and one H(9) atom. The C(24)-H(9) bond length is 0.95 Å. In the twenty-ninth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(6), and one O(7) atom. The C(25)-O(6) bond length is 1.24 Å. The C(25)-O(7) bond length is 1.24 Å. In the thirtieth C site, C(26) is bonded in a trigonal planar geometry to one C(15), one C(34), and one C(5) atom. The C(26)-C(34) bond length is 1.30 Å. In the thirty-first C site, C(27) is bonded in a distorted single-bond geometry to one C(47), one C(7), and one H(16) atom. The C(27)-H(16) bond length is 0.95 Å. In the thirty-second C site, C(28) is bonded in a distorted single-bond geometry to one C(30), one C(47), and one H(13) atom. The C(28)-C(30) bond length is 1.38 Å. The C(28)-H(13) bond length is 0.95 Å. In the thirty-third C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(48), one O(4), and one O(8) atom. The C(29)-O(4) bond length is 1.24 Å. The C(29)-O(8) bond length is 1.24 Å. In the thirty-fourth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(21), one C(28), and one H(14) atom. The C(30)-H(14) bond length is 0.95 Å. In the thirty-fifth C site, C(31) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(14) atom. In the thirty-sixth C site, C(32) is bonded in a distorted single-bond geometry to one C(46), one C(48), and one H(24) atom. The C(32)-H(24) bond length is 0.95 Å. In the thirty-seventh C site, C(33) is bonded in a distorted single-bond geometry to one C(23), one C(37), and one H(17) atom. The C(33)-C(37) bond length is 1.43 Å. The C(33)-H(17) bond length is 0.95 Å. In the thirty-eighth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(26), one C(36), and one H(3) atom. The C(34)-C(36) bond length is 1.33 Å. The C(34)-H(3) bond length is 0.95 Å. In the thirty-ninth C site, C(35) is bonded in a distorted single-bond geometry to one C(48) and one H(21) atom. The C(35)-H(21) bond length is 0.95 Å. In the fortieth C site, C(36) is bonded in a distorted single-bond geometry to one C(34), one C(9), and one H(1) atom. The C(36)-H(1) bond length is 0.95 Å. In the forty-first C site, C(37) is bonded in a trigonal planar geometry to one C(33), one C(41), and one N(3) atom. The C(37)-C(41) bond length is 1.39 Å. The C(37)-N(3) bond length is 1.40 Å. In the forty-second C site, C(38) is bonded in a distorted single-bond geometry to one C(2), one C(23), and one H(11) atom. The C(38)-H(11) bond length is 0.95 Å. In the forty-third C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(46), one O(1), and one O(5) atom. The C(39)-O(1) bond length is 1.25 Å. The C(39)-O(5) bond length is 1.27 Å. In the forty-fourth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(10), one C(6), and one H(19) atom. The C(40)-H(19) bond length is 0.95 Å. In the forty-fifth C site, C(41) is bonded in a distorted single-bond geometry to one C(2), one C(37), and one H(6) atom. The C(41)-H(6) bond length is 0.95 Å. In the forty-sixth C site, C(42) is bonded in a single-bond geometry to one N(6) atom. The C(42)-N(6) bond length is 1.46 Å. In the forty-seventh C site, C(43) is bonded in a distorted trigonal planar geometry to one C(44), one C(6), and one N(2) atom. The C(43)-C(44) bond length is 1.33 Å. The C(43)-N(2) bond length is 1.53 Å. In the forty-eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(19), one C(43), and one H(15) atom. The C(44)-H(15) bond length is 0.95 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one N(6) atom. The N(1)-N(6) bond length is 1.31 Å. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(43), one C(47), and one C(9) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(18), one C(37), and one N(9) atom. The N(3)-N(9) bond length is 1.28 Å. In the fourth N site, N(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth N site, N(5) is bonded in a distorted single-bond geometry to one N(8) atom. The N(5)-N(8) bond length is 1.28 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one C(16), one C(42), and one N(1) atom. In the seventh N site, N(7) is bonded in a single-bond geometry to one C(4) atom. In the eighth N site, N(8) is bonded in a distorted single-bond geometry to one C(22), one C(45), and one N(5) atom. In the ninth N site, N(9) is bonded in a distorted single-bond geometry to one N(3) atom. In the tenth N site, N(10) is bonded in a single-bond geometry to one C(8) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(36) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(18) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(34) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(41) 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(22) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(6) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(38) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(44) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(33) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(11) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(40) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(35) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(15) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(16) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(32) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(39) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(14) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one C(29) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(4) and one C(39) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cu(3) and one C(25) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cu(1) and one C(25) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(29) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(12) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Cu(2) and one C(12) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-n2cc(-c3ccc(N(c4ccc(-c5cn(-c6cc(C([O])=O)cc(C([O])=O)c6)nn5)cc4)c4ccc(-c5cn(-c6cc(C([O])=O)cc(C([O])=O)c6)nn5)cc4)cc3)nn2)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 18.52 A, density 0.49 g/cm3, surface area 4065.83 m2/g, accessible volume 1.61 cm3/g

HUZFEO_clean

CdH22(C7N3)4(CH)8 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and two CdH22(C7N3)4 clusters. In each CdH22(C7N3)4 cluster, Cd(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent N(5) atoms. Both Cd(1)-N(1) bond lengths are 2.35 Å. Both Cd(1)-N(3) bond lengths are 2.40 Å. Both Cd(1)-N(5) bond lengths are 2.33 Å. There are fourteen 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 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.34 Å. The C(2)-N(1) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one N(2), and one H(3) atom. The C(3)-N(2) bond length is 1.38 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one N(2) atom. The C(4)-N(2) bond length is 1.43 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(6) atom. The C(7)-N(3) bond length is 1.32 Å. The C(7)-N(4) bond length is 1.35 Å. The C(7)-H(6) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(7) atom. The C(8)-C(9) bond length is 1.36 Å. The C(8)-N(3) bond length is 1.36 Å. The C(8)-H(7) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a 3-coordinate geometry to one C(8), one N(4), and one H(8) atom. The C(9)-N(4) bond length is 1.37 Å. The C(9)-H(8) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(12), and one N(4) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(12) bond length is 1.38 Å. The C(10)-N(4) bond length is 1.43 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(9,10) atom. The C(11)-H(9,10) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(9,10) atom. The C(12)-H(9,10) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(11) atom. The C(13)-N(5) bond length is 1.31 Å. The C(13)-N(6) bond length is 1.34 Å. The C(13)-H(11) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(5), and one H(12) atom. The C(14)-C(15) bond length is 1.35 Å. The C(14)-N(5) bond length is 1.37 Å. The C(14)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a 3-coordinate geometry to one C(14), one N(6), and one H(13) atom. The C(15)-N(6) bond length is 1.37 Å. The C(15)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one N(6) atom. The C(16)-N(6) bond length is 1.44 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(1), and one C(2) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(7), and one C(8) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(13), and one C(14) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(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(9,10) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. Linkers: 6 c1cn(-c2ccc(-n3ccnc3)cc2)cn1. Metal clusters: 2 [Cd]. The MOF has largest included sphere 5.37 A, density 1.02 g/cm3, surface area 5109.22 m2/g, accessible volume 0.51 cm3/g

YEDKOI_clean

Cr3C24O13 crystallizes in the hexagonal P-62c space group. Cr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CrO5 square pyramids. The Cr(1)-O(3) bond length is 1.97 Å. Both Cr(1)-O(1) bond lengths are 2.04 Å. Both Cr(1)-O(2) bond lengths are 1.92 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 1.45 Å. The C(1)-O(1) bond length is 1.32 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(4) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(4) bond length is 1.37 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. The C(3)-C(3) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. The C(4)-C(4) bond length is 1.40 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to three equivalent Cr(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one C(1) atom. Linkers: 6 [O]C(=O)c1[c][c]c(C([O])=O)[c][c]1. Metal clusters: 2 [C]1O[Cr]23O[C]O[Cr]45(O1)O[C]O[Cr](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 5.69 A, density 1.08 g/cm3, surface area 3760.14 m2/g, accessible volume 0.52 cm3/g

FEYJID_clean

Co5C16H6O17 crystallizes in the cubic Fm-3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and four equivalent O(3) atoms to form corner-sharing CoO5 square pyramids. The Co(1)-O(2) bond length is 2.18 Å. All Co(1)-O(3) bond lengths are 2.02 Å. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing CoO5 square pyramids. The Co(2)-O(2) bond length is 1.99 Å. Both Co(2)-O(1) bond lengths are 2.01 Å. Both Co(2)-O(4) bond lengths are 1.90 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-C(3) bond length is 1.53 Å. The C(1)-C(4) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(1) atom. The C(2)-C(5) bond length is 1.36 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(1), one O(3), and two equivalent O(1) atoms. The C(3)-O(3) bond length is 1.27 Å. Both C(3)-O(1) bond lengths are 1.29 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(5)-C(5) bond length is 1.55 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Co(2), one C(3), and one O(1) atom. The O(1)-O(1) bond length is 1.02 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Co(1) and four equivalent Co(2) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to two equivalent Co(2) atoms. Linkers: 24 [O]C1(c2cc(-c3cc(C4([O])OO4)cc(C4([O])OO4)c3)cc(C3([O])OO3)c2)OO1. Metal clusters: 120 [Co]. The MOF has largest included sphere 11.05 A, density 1.29 g/cm3, surface area 2584.70 m2/g, accessible volume 0.44 cm3/g

WEVZUT_clean

LaC7P4H12(NO3)4(CH)5 crystallizes in the triclinic P-1 space group. The structure consists of forty 02329_fluka molecules inside a LaC7P4H12(NO3)4 framework. In the LaC7P4H12(NO3)4 framework, there are four inequivalent La sites. In the first La site, La(1) is bonded to one O(13), one O(14), one O(16), one O(17), one O(2), one O(38), and one O(40) atom to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one P(1)CO3 tetrahedra, a cornercorner with one P(13)CO3 tetrahedra, a cornercorner with one P(14)CO3 tetrahedra, corners with two equivalent P(5)CO3 tetrahedra, and corners with two equivalent P(6)CO3 tetrahedra. The La(1)-O(13) bond length is 2.56 Å. The La(1)-O(14) bond length is 2.54 Å. The La(1)-O(16) bond length is 2.42 Å. The La(1)-O(17) bond length is 2.48 Å. The La(1)-O(2) bond length is 2.59 Å. The La(1)-O(38) bond length is 2.50 Å. The La(1)-O(40) bond length is 2.53 Å. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(20), one O(21), one O(22), one O(24), one O(32), one O(34), and one O(39) atom. The La(2)-O(20) bond length is 2.52 Å. The La(2)-O(21) bond length is 2.60 Å. The La(2)-O(22) bond length is 2.47 Å. The La(2)-O(24) bond length is 2.40 Å. The La(2)-O(32) bond length is 2.51 Å. The La(2)-O(34) bond length is 2.52 Å. The La(2)-O(39) bond length is 2.59 Å. In the third La site, La(3) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(27), one O(3), one O(6), one O(7), and one O(9) atom. The La(3)-O(11) bond length is 2.43 Å. The La(3)-O(12) bond length is 2.48 Å. The La(3)-O(27) bond length is 2.59 Å. The La(3)-O(3) bond length is 2.51 Å. The La(3)-O(6) bond length is 2.50 Å. The La(3)-O(7) bond length is 2.63 Å. The La(3)-O(9) bond length is 2.47 Å. In the fourth La site, La(4) is bonded to one O(26), one O(28), one O(31), one O(36), one O(43), one O(45), and one O(46) atom to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one P(10)CO3 tetrahedra, a cornercorner with one P(11)CO3 tetrahedra, a cornercorner with one P(12)CO3 tetrahedra, a cornercorner with one P(16)CO3 tetrahedra, a cornercorner with one P(9)CO3 tetrahedra, and corners with two equivalent P(15)CO3 tetrahedra. The La(4)-O(26) bond length is 2.59 Å. The La(4)-O(28) bond length is 2.52 Å. The La(4)-O(31) bond length is 2.46 Å. The La(4)-O(36) bond length is 2.47 Å. The La(4)-O(43) bond length is 2.53 Å. The La(4)-O(45) bond length is 2.49 Å. The La(4)-O(46) bond length is 2.43 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one P(1), one P(2), one N(1), and one H(17) atom. The C(1)-P(1) bond length is 1.84 Å. The C(1)-P(2) bond length is 1.84 Å. The C(1)-N(1) bond length is 1.46 Å. The C(1)-H(17) bond length is 0.98 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one N(2) atom. The C(2)-N(1) bond length is 1.35 Å. The C(2)-N(2) bond length is 1.35 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(21) atom. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(21) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted tetrahedral geometry to one P(3), one P(4), one N(3), and one H(22) atom. The C(7)-P(3) bond length is 1.82 Å. The C(7)-P(4) bond length is 1.83 Å. The C(7)-N(3) bond length is 1.47 Å. The C(7)-H(22) bond length is 0.98 Å. In the fifth 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 1.32 Å. The C(8)-N(4) bond length is 1.35 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(25) atom. The C(11)-C(12) bond length is 1.32 Å. The C(11)-H(25) bond length is 0.93 Å. In the seventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one H(26) atom. The C(12)-N(4) bond length is 1.38 Å. The C(12)-H(26) bond length is 0.93 Å. In the eighth C site, C(13) is bonded in a distorted tetrahedral geometry to one P(5), one P(6), one N(5), and one H(27) atom. The C(13)-P(5) bond length is 1.82 Å. The C(13)-P(6) bond length is 1.83 Å. The C(13)-N(5) bond length is 1.46 Å. The C(13)-H(27) bond length is 0.98 Å. In the ninth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(5) and one N(6) atom. The C(14)-N(5) bond length is 1.35 Å. The C(14)-N(6) bond length is 1.35 Å. In the tenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(30) atom. The C(17)-C(18) bond length is 1.32 Å. The C(17)-H(30) bond length is 0.93 Å. In the eleventh C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(6), and one H(31) atom. The C(18)-N(6) bond length is 1.37 Å. The C(18)-H(31) bond length is 0.93 Å. In the twelfth C site, C(19) is bonded in a distorted tetrahedral geometry to one P(7), one P(8), one N(7), and one H(32) atom. The C(19)-P(7) bond length is 1.82 Å. The C(19)-P(8) bond length is 1.83 Å. The C(19)-N(7) bond length is 1.45 Å. The C(19)-H(32) bond length is 0.98 Å. In the thirteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(7) and one N(8) atom. The C(20)-N(7) bond length is 1.34 Å. The C(20)-N(8) bond length is 1.38 Å. In the fourteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(35) atom. The C(23)-C(24) bond length is 1.29 Å. The C(23)-H(35) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(8), and one H(36) atom. The C(24)-N(8) bond length is 1.39 Å. The C(24)-H(36) bond length is 0.93 Å. In the sixteenth C site, C(25) is bonded in a distorted tetrahedral geometry to one P(10), one P(9), one N(9), and one H(37) atom. The C(25)-P(10) bond length is 1.83 Å. The C(25)-P(9) bond length is 1.83 Å. The C(25)-N(9) bond length is 1.46 Å. The C(25)-H(37) bond length is 0.98 Å. In the seventeenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(10) and one N(9) atom. The C(26)-N(10) bond length is 1.36 Å. The C(26)-N(9) bond length is 1.35 Å. In the eighteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(40) atom. The C(29)-C(30) bond length is 1.36 Å. The C(29)-H(40) bond length is 0.93 Å. In the nineteenth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one N(10), and one H(41) atom. The C(30)-N(10) bond length is 1.36 Å. The C(30)-H(41) bond length is 0.93 Å. In the twentieth C site, C(31) is bonded in a distorted tetrahedral geometry to one P(11), one P(12), one N(11), and one H(42) atom. The C(31)-P(11) bond length is 1.82 Å. The C(31)-P(12) bond length is 1.85 Å. The C(31)-N(11) bond length is 1.43 Å. The C(31)-H(42) bond length is 0.98 Å. In the twenty-first C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(11) and one N(12) atom. The C(32)-N(11) bond length is 1.36 Å. The C(32)-N(12) bond length is 1.34 Å. In the twenty-second C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(46) atom. The C(36)-N(12) bond length is 1.33 Å. The C(36)-H(46) bond length is 0.93 Å. In the twenty-third C site, C(37) is bonded in a distorted tetrahedral geometry to one P(13), one P(14), one N(13), and one H(47) atom. The C(37)-P(13) bond length is 1.84 Å. The C(37)-P(14) bond length is 1.84 Å. The C(37)-N(13) bond length is 1.47 Å. The C(37)-H(47) bond length is 0.98 Å. In the twenty-fourth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(13) and one N(14) atom. The C(38)-N(13) bond length is 1.34 Å. The C(38)-N(14) bond length is 1.35 Å. In the twenty-fifth C site, C(42) is bonded in a distorted bent 120 degrees geometry to one N(14) and one H(51) atom. The C(42)-N(14) bond length is 1.35 Å. The C(42)-H(51) bond length is 0.93 Å. In the twenty-sixth C site, C(43) is bonded in a distorted tetrahedral geometry to one P(15), one P(16), one N(15), and one H(52) atom. The C(43)-P(15) bond length is 1.83 Å. The C(43)-P(16) bond length is 1.83 Å. The C(43)-N(15) bond length is 1.47 Å. The C(43)-H(52) bond length is 0.98 Å. In the twenty-seventh C site, C(44) is bonded in a distorted bent 120 degrees geometry to one N(15) and one N(16) atom. The C(44)-N(15) bond length is 1.35 Å. The C(44)-N(16) bond length is 1.39 Å. In the twenty-eighth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one N(16) and one H(56) atom. The C(48)-N(16) bond length is 1.39 Å. The C(48)-H(56) bond length is 0.93 Å. There are sixteen inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(1)O7 pentagonal bipyramid, a cornercorner with one P(2)CO3 tetrahedra, and a cornercorner with one N(1)H2C2 tetrahedra. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.50 Å. In the second P site, P(2) is bonded to one C(1), one O(4), one O(5), and one O(6) atom to form distorted PCO3 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra and a cornercorner with one N(1)H2C2 tetrahedra. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.50 Å. In the third P site, P(3) is bonded to one C(7), one O(7), one O(8), and one O(9) atom to form distorted PCO3 tetrahedra that share a cornercorner with one P(4)CO3 tetrahedra and a cornercorner with one N(3)H2C2 tetrahedra. The P(3)-O(7) bond length is 1.51 Å. The P(3)-O(8) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.50 Å. In the fourth P site, P(4) is bonded to one C(7), one O(10), one O(11), and one O(12) atom to form distorted PCO3 tetrahedra that share a cornercorner with one P(3)CO3 tetrahedra and a cornercorner with one N(3)H2C2 tetrahedra. 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 1.52 Å. In the fifth P site, P(5) is bonded to one C(13), one O(13), one O(14), and one O(15) atom to form distorted PCO3 tetrahedra that share corners with two equivalent La(1)O7 pentagonal bipyramids, a cornercorner with one P(6)CO3 tetrahedra, and a cornercorner with one N(5)H2C2 tetrahedra. The P(5)-O(13) bond length is 1.51 Å. The P(5)-O(14) bond length is 1.50 Å. The P(5)-O(15) bond length is 1.57 Å. In the sixth P site, P(6) is bonded to one C(13), one O(16), one O(17), and one O(18) atom to form distorted PCO3 tetrahedra that share corners with two equivalent La(1)O7 pentagonal bipyramids, a cornercorner with one P(5)CO3 tetrahedra, and a cornercorner with one N(5)H2C2 tetrahedra. The P(6)-O(16) bond length is 1.51 Å. The P(6)-O(17) bond length is 1.52 Å. The P(6)-O(18) bond length is 1.52 Å. In the seventh P site, P(7) is bonded to one C(19), one O(19), one O(20), and one O(21) atom to form distorted PCO3 tetrahedra that share a cornercorner with one P(8)CO3 tetrahedra and a cornercorner with one N(7)H2C2 tetrahedra. The P(7)-O(19) bond length is 1.58 Å. The P(7)-O(20) bond length is 1.49 Å. The P(7)-O(21) bond length is 1.51 Å. In the eighth P site, P(8) is bonded to one C(19), one O(22), one O(23), and one O(24) atom to form distorted PCO3 tetrahedra that share a cornercorner with one P(7)CO3 tetrahedra and a cornercorner with one N(7)H2C2 tetrahedra. The P(8)-O(22) bond length is 1.52 Å. The P(8)-O(23) bond length is 1.51 Å. The P(8)-O(24) bond length is 1.51 Å. In the ninth P site, P(9) is bonded to one C(25), one O(25), one O(26), and one O(27) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(4)O7 pentagonal bipyramid, a cornercorner with one P(10)CO3 tetrahedra, and a cornercorner with one N(9)H2C2 tetrahedra. The P(9)-O(25) bond length is 1.58 Å. The P(9)-O(26) bond length is 1.50 Å. The P(9)-O(27) bond length is 1.50 Å. In the tenth P site, P(10) is bonded to one C(25), one O(28), one O(29), and one O(30) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(4)O7 pentagonal bipyramid, a cornercorner with one P(9)CO3 tetrahedra, and a cornercorner with one N(9)H2C2 tetrahedra. The P(10)-O(28) bond length is 1.50 Å. The P(10)-O(29) bond length is 1.57 Å. The P(10)-O(30) bond length is 1.51 Å. In the eleventh P site, P(11) is bonded to one C(31), one O(31), one O(32), and one O(33) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(4)O7 pentagonal bipyramid, a cornercorner with one P(12)CO3 tetrahedra, and a cornercorner with one N(11)H2C2 tetrahedra. The P(11)-O(31) bond length is 1.50 Å. The P(11)-O(32) bond length is 1.50 Å. The P(11)-O(33) bond length is 1.57 Å. In the twelfth P site, P(12) is bonded to one C(31), one O(34), one O(35), and one O(36) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(4)O7 pentagonal bipyramid, a cornercorner with one P(11)CO3 tetrahedra, and a cornercorner with one N(11)H2C2 tetrahedra. The P(12)-O(34) bond length is 1.51 Å. The P(12)-O(35) bond length is 1.53 Å. The P(12)-O(36) bond length is 1.51 Å. In the thirteenth P site, P(13) is bonded to one C(37), one O(37), one O(38), and one O(39) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(1)O7 pentagonal bipyramid, a cornercorner with one P(14)CO3 tetrahedra, and a cornercorner with one N(13)H2C2 tetrahedra. The P(13)-O(37) bond length is 1.58 Å. The P(13)-O(38) bond length is 1.51 Å. The P(13)-O(39) bond length is 1.50 Å. In the fourteenth P site, P(14) is bonded to one C(37), one O(40), one O(41), and one O(42) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(1)O7 pentagonal bipyramid, a cornercorner with one P(13)CO3 tetrahedra, and a cornercorner with one N(13)H2C2 tetrahedra. The P(14)-O(40) bond length is 1.49 Å. The P(14)-O(41) bond length is 1.57 Å. The P(14)-O(42) bond length is 1.51 Å. In the fifteenth P site, P(15) is bonded to one C(43), one O(43), one O(44), and one O(45) atom to form distorted PCO3 tetrahedra that share corners with two equivalent La(4)O7 pentagonal bipyramids, a cornercorner with one P(16)CO3 tetrahedra, and a cornercorner with one N(15)H2C2 tetrahedra. The P(15)-O(43) bond length is 1.51 Å. The P(15)-O(44) bond length is 1.58 Å. The P(15)-O(45) bond length is 1.50 Å. In the sixteenth P site, P(16) is bonded to one C(43), one O(46), one O(47), and one O(48) atom to form distorted PCO3 tetrahedra that share a cornercorner with one La(4)O7 pentagonal bipyramid, a cornercorner with one P(15)CO3 tetrahedra, and a cornercorner with one N(15)H2C2 tetrahedra. The P(16)-O(46) bond length is 1.50 Å. The P(16)-O(47) bond length is 1.58 Å. The P(16)-O(48) bond length is 1.49 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded to one C(1), one C(2), one H(1), and one H(2) atom to form distorted NH2C2 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra and a cornercorner with one P(2)CO3 tetrahedra. The N(1)-H(1) bond length is 0.90 Å. The N(1)-H(2) bond length is 0.90 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. In the third N site, N(3) is bonded to one C(7), one C(8), one H(3), and one H(4) atom to form distorted NH2C2 tetrahedra that share a cornercorner with one P(3)CO3 tetrahedra and a cornercorner with one P(4)CO3 tetrahedra. The N(3)-H(3) bond length is 0.90 Å. The N(3)-H(4) bond length is 0.90 Å. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(12) and one C(8) atom. In the fifth N site, N(5) is bonded to one C(13), one C(14), one H(5), and one H(6) atom to form distorted NH2C2 tetrahedra that share a cornercorner with one P(5)CO3 tetrahedra and a cornercorner with one P(6)CO3 tetrahedra. The N(5)-H(5) bond length is 0.90 Å. The N(5)-H(6) bond length is 0.90 Å. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(14) and one C(18) atom. In the seventh N site, N(7) is bonded to one C(19), one C(20), one H(7), and one H(8) atom to form distorted NH2C2 tetrahedra that share a cornercorner with one P(7)CO3 tetrahedra and a cornercorner with one P(8)CO3 tetrahedra. The N(7)-H(7) bond length is 0.90 Å. The N(7)-H(8) bond length is 0.90 Å. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one C(20) and one C(24) atom. In the ninth N site, N(9) is bonded to one C(25), one C(26), one H(10), and one H(9) atom to form distorted NH2C2 tetrahedra that share a cornercorner with one P(10)CO3 tetrahedra and a cornercorner with one P(9)CO3 tetrahedra. The N(9)-H(10) bond length is 0.90 Å. The N(9)-H(9) bond length is 0.90 Å. In the tenth N site, N(10) is bonded in a bent 120 degrees geometry to one C(26) and one C(30) atom. In the eleventh N site, N(11) is bonded to one C(31), one C(32), one H(11), and one H(12) atom to form distorted NH2C2 tetrahedra that share a cornercorner with one P(11)CO3 tetrahedra and a cornercorner with one P(12)CO3 tetrahedra. The N(11)-H(11) bond length is 0.90 Å. The N(11)-H(12) bond length is 0.90 Å. In the twelfth N site, N(12) is bonded in a bent 120 degrees geometry to one C(32) and one C(36) atom. In the thirteenth N site, N(13) is bonded to one C(37), one C(38), one H(13), and one H(14) atom to form distorted NH2C2 tetrahedra that share a cornercorner with one P(13)CO3 tetrahedra and a cornercorner with one P(14)CO3 tetrahedra. The N(13)-H(13) bond length is 0.90 Å. The N(13)-H(14) bond length is 0.90 Å. In the fourteenth N site, N(14) is bonded in a bent 120 degrees geometry to one C(38) and one C(42) atom. In the fifteenth N site, N(15) is bonded to one C(43), one C(44), one H(15), and one H(16) atom to form distorted NH2C2 tetrahedra that share a cornercorner with one P(15)CO3 tetrahedra and a cornercorner with one P(16)CO3 tetrahedra. The N(15)-H(15) bond length is 0.90 Å. The N(15)-H(16) bond length is 0.90 Å. In the sixteenth N site, N(16) is bonded in a bent 120 degrees geometry to one C(44) and one C(48) atom. There are forty-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(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(7) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(9) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one N(11) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one N(13) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one N(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one N(15) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(1) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(6) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(7) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(11) atom. In the twenty-first H site, H(26) is bonded in a single-bond geometry to one C(12) atom. In the twenty-second H site, H(27) is bonded in a single-bond geometry to one C(13) atom. In the twenty-third H site, H(30) is bonded in a single-bond geometry to one C(17) atom. In the twenty-fourth H site, H(31) is bonded in a single-bond geometry to one C(18) atom. In the twenty-fifth H site, H(32) is bonded in a single-bond geometry to one C(19) atom. In the twenty-sixth H site, H(35) is bonded in a single-bond geometry to one C(23) atom. In the twenty-seventh H site, H(36) is bonded in a single-bond geometry to one C(24) atom. In the twenty-eighth H site, H(37) is bonded in a single-bond geometry to one C(25) atom. In the twenty-ninth H site, H(40) is bonded in a single-bond geometry to one C(29) atom. In the thirtieth H site, H(41) is bonded in a single-bond geometry to one C(30) atom. In the thirty-first H site, H(42) is bonded in a single-bond geometry to one C(31) atom. In the thirty-second H site, H(46) is bonded in a single-bond geometry to one C(36) atom. In the thirty-third H site, H(47) is bonded in a single-bond geometry to one C(37) atom. In the thirty-fourth H site, H(51) is bonded in a single-bond geometry to one C(42) atom. In the thirty-fifth H site, H(52) is bonded in a single-bond geometry to one C(43) atom. In the thirty-sixth H site, H(56) is bonded in a single-bond geometry to one C(48) atom. In the thirty-seventh H site, H(57) is bonded in a single-bond geometry to one O(1) atom. The H(57)-O(1) bond length is 0.82 Å. In the thirty-eighth H site, H(58) is bonded in a single-bond geometry to one O(5) atom. The H(58)-O(5) bond length is 0.82 Å. In the thirty-ninth H site, H(59) is bonded in a single-bond geometry to one O(8) atom. The H(59)-O(8) bond length is 0.82 Å. In the fortieth H site, H(60) is bonded in a single-bond geometry to one O(15) atom. The H(60)-O(15) bond length is 0.82 Å. In the forty-first H site, H(61) is bonded in a single-bond geometry to one O(19) atom. The H(61)-O(19) bond length is 0.82 Å. In the forty-second H site, H(62) is bonded in a single-bond geometry to one O(25) atom. The H(62)-O(25) bond length is 0.82 Å. In the forty-third H site, H(63) is bonded in a single-bond geometry to one O(29) atom. The H(63)-O(29) bond length is 0.82 Å. In the forty-fourth H site, H(64) is bonded in a single-bond geometry to one O(33) atom. The H(64)-O(33) bond length is 0.82 Å. In the forty-fifth H site, H(65) is bonded in a single-bond geometry to one O(37) atom. The H(65)-O(37) bond length is 0.82 Å. In the forty-sixth H site, H(66) is bonded in a single-bond geometry to one O(41) atom. The H(66)-O(41) bond length is 0.82 Å. In the forty-seventh H site, H(67) is bonded in a single-bond geometry to one O(44) atom. The H(67)-O(44) bond length is 0.82 Å. In the forty-eighth H site, H(68) is bonded in a single-bond geometry to one O(47) atom. The H(68)-O(47) bond length is 0.82 Å. There are forty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one P(1) and one H(57) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one La(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one P(2) and one H(58) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one La(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one La(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one P(3) and one H(59) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one La(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one La(3) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one La(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one La(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one La(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one P(5) and one H(60) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one P(6) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one P(7) and one H(61) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one La(2) and one P(7) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one La(2) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one La(2) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one La(2) and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one P(9) and one H(62) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to one La(4) and one P(9) atom. In the twenty-seventh O site, O(27) is bonded in a distorted single-bond geometry to one La(3) and one P(9) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to one La(4) and one P(10) atom. In the twenty-ninth O site, O(29) is bonded in a water-like geometry to one P(10) and one H(63) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one P(10) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 150 degrees geometry to one La(4) and one P(11) atom. In the thirty-second O site, O(32) is bonded in a distorted single-bond geometry to one La(2) and one P(11) atom. In the thirty-third O site, O(33) is bonded in a water-like geometry to one P(11) and one H(64) atom. In the thirty-fourth O site, O(34) is bonded in a distorted bent 150 degrees geometry to one La(2) and one P(12) atom. In the thirty-fifth O site, O(35) is bonded in a single-bond geometry to one P(12) atom. In the thirty-sixth O site, O(36) is bonded in a distorted single-bond geometry to one La(4) and one P(12) atom. In the thirty-seventh O site, O(37) is bonded in a distorted water-like geometry to one P(13) and one H(65) atom. In the thirty-eighth O site, O(38) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(13) atom. In the thirty-ninth O site, O(39) is bonded in a distorted single-bond geometry to one La(2) and one P(13) atom. In the fortieth O site, O(40) is bonded in a distorted single-bond geometry to one La(1) and one P(14) atom. In the forty-first O site, O(41) is bonded in a water-like geometry to one P(14) and one H(66) atom. In the forty-second O site, O(42) is bonded in a single-bond geometry to one P(14) atom. In the forty-third O site, O(43) is bonded in a distorted single-bond geometry to one La(4) and one P(15) atom. In the forty-fourth O site, O(44) is bonded in a water-like geometry to one P(15) and one H(67) atom. In the forty-fifth O site, O(45) is bonded in a distorted single-bond geometry to one La(4) and one P(15) atom. In the forty-sixth O site, O(46) is bonded in a distorted bent 150 degrees geometry to one La(4) and one P(16) atom. In the forty-seventh O site, O(47) is bonded in a water-like geometry to one P(16) and one H(68) atom. In the forty-eighth O site, O(48) is bonded in a single-bond geometry to one P(16) atom. Linkers: 8 [O]P(=O)(C(P(=O)([O])[O])[NH2]c1ccccn1)O ,7 [O]P(=O)(C(P(=O)(O)[O])[NH2]c1ccccn1)O ,1 [O]P(=O)(C(P(=O)([O])O)[NH2]c1ccccn1)O. Metal clusters: 8 [La]. The MOF has largest included sphere 5.28 A, density 1.59 g/cm3, surface area 3489.73 m2/g, accessible volume 0.28 cm3/g

XALDOE_clean

Mn3C21N8H11O9(CH)17(CH2)10(CH3)3 is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of one hundred and forty-four 02329_fluka molecules, one hundred and sixty 02329_fluka molecules, forty-eight 02329_fluka molecules, thirty-two isobutylene molecules, and eight Mn3C21N8H11O9 clusters. In each Mn3C21N8H11O9 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 2.25 Å. The Mn(1)-O(1) bond length is 1.87 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 1.95 Å. The Mn(2)-N(5) bond length is 2.28 Å. The Mn(2)-O(2) bond length is 1.99 Å. The Mn(2)-O(4) bond length is 1.86 Å. The Mn(2)-O(6) bond length is 1.93 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 2.24 Å. The Mn(3)-N(6) bond length is 1.94 Å. The Mn(3)-N(8) bond length is 2.29 Å. The Mn(3)-O(5) bond length is 1.98 Å. The Mn(3)-O(7) bond length is 1.85 Å. The Mn(3)-O(9) bond length is 1.93 Å. There are twenty-one 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 1.34 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(4) bond length is 0.95 Å. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(1), and one O(2) atom. The C(7)-C(6) bond length is 1.46 Å. The C(7)-N(1) bond length is 1.32 Å. The C(7)-O(2) bond length is 1.28 Å. In the fourth 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 1.50 Å. The C(8)-N(2) bond length is 1.30 Å. The C(8)-O(3) bond length is 1.31 Å. In the fifth C site, C(9) is bonded in a water-like geometry to one C(8) and two equivalent H(5,6) atoms. Both C(9)-H(5,6) bond lengths are 0.99 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. In the seventh C site, C(14) is bonded in a distorted single-bond geometry to one C(19) and one O(4) atom. The C(14)-C(19) bond length is 1.41 Å. The C(14)-O(4) bond length is 1.33 Å. In the eighth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(19) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(19) bond length is 0.95 Å. In the ninth C site, C(19) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(20) atom. The C(19)-C(20) bond length is 1.47 Å. In the tenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(3), and one O(5) atom. The C(20)-N(3) bond length is 1.32 Å. The C(20)-O(5) bond length is 1.28 Å. In the eleventh C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one N(4), and one O(6) atom. The C(21)-C(22) bond length is 1.50 Å. The C(21)-N(4) bond length is 1.29 Å. The C(21)-O(6) bond length is 1.30 Å. In the twelfth C site, C(22) is bonded in a water-like geometry to one C(21), one H(20), and one H(21) atom. The C(22)-H(20) bond length is 0.99 Å. The C(22)-H(21) bond length is 0.99 Å. In the thirteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(31) atom. The C(27)-N(5) bond length is 1.34 Å. The C(27)-H(31) bond length is 0.95 Å. In the fourteenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(34) atom. The C(31)-N(5) bond length is 1.30 Å. The C(31)-H(34) bond length is 0.95 Å. In the fifteenth C site, C(33) is bonded in a distorted single-bond geometry to one C(38) and one O(7) atom. The C(33)-C(38) bond length is 1.41 Å. The C(33)-O(7) bond length is 1.33 Å. In the sixteenth C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(40) atom. The C(37)-C(38) bond length is 1.40 Å. The C(37)-H(40) bond length is 0.95 Å. In the seventeenth C site, C(38) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(39) atom. The C(38)-C(39) bond length is 1.47 Å. In the eighteenth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(38), one N(6), and one O(8) atom. The C(39)-N(6) bond length is 1.32 Å. The C(39)-O(8) bond length is 1.29 Å. In the nineteenth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one N(7) and one O(9) atom. The C(40)-N(7) bond length is 1.31 Å. The C(40)-O(9) bond length is 1.29 Å. In the twentieth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(52) atom. The C(46)-N(8) bond length is 1.33 Å. The C(46)-H(52) bond length is 0.95 Å. In the twenty-first C site, C(50) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(55) atom. The C(50)-N(8) bond length is 1.33 Å. The C(50)-H(55) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(7), and one N(2) atom. The N(1)-N(2) bond length is 1.42 Å. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one C(20), and one N(4) atom. The N(3)-N(4) bond length is 1.42 Å. In the third N site, N(4) is bonded in a 3-coordinate geometry to one Mn(3), one C(21), and one N(3) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Mn(2), one C(27), and one C(31) atom. In the fifth N site, N(6) is bonded in a distorted trigonal planar geometry to one Mn(3), one C(39), and one N(7) atom. The N(6)-N(7) bond length is 1.42 Å. In the sixth N site, N(7) is bonded in a 3-coordinate geometry to one Mn(1), one C(40), and one N(6) atom. In the seventh N site, N(8) is bonded in a trigonal planar geometry to one Mn(3), one C(46), and one C(50) atom. In the eighth N site, N(2) is bonded in a 3-coordinate geometry to one Mn(2), one C(8), and one N(1) atom. There are ten inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(5,6) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(19) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(20) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(21) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(31) is bonded in a single-bond geometry to one C(27) atom. In the seventh H site, H(34) is bonded in a single-bond geometry to one C(31) atom. In the eighth H site, H(40) is bonded in a single-bond geometry to one C(37) atom. In the ninth H site, H(52) is bonded in a single-bond geometry to one C(46) atom. In the tenth H site, H(55) is bonded in a single-bond geometry to one C(50) atom. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(39) atom. In the second O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(40) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(14) atom. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(20) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(21) atom. In the eighth O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(33) atom. In the ninth O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. Linkers: 24 CCCCCC(=O)[N][N]C(=O)c1ccccc1[O] ,8 c1cc(CCc2ccncc2)ccn1. Metal clusters: 24 [Mn]. The MOF has largest included sphere 8.73 A, density 0.99 g/cm3, surface area 5022.04 m2/g, accessible volume 0.61 cm3/g

PUWXAH_clean

Mn3H11(C3O2)9 crystallizes in the monoclinic P2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(7), one O(8), and two equivalent O(3) atoms. The Mn(1)-O(1) bond length is 2.22 Å. The Mn(1)-O(2) bond length is 2.41 Å. The Mn(1)-O(4) bond length is 2.61 Å. The Mn(1)-O(7) bond length is 2.10 Å. The Mn(1)-O(8) bond length is 2.12 Å. There is one shorter (2.26 Å) and one longer (2.27 Å) Mn(1)-O(3) bond length. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(9) atoms. Both Mn(2)-O(1) bond lengths are 2.21 Å. Both Mn(2)-O(4) bond lengths are 2.16 Å. Both Mn(2)-O(9) bond lengths are 2.08 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-C(7) bond length is 1.49 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 1.39 Å. The C(2)-H(2) bond length is 1.00 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.49 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 1.00 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 1.41 Å. The C(5)-C(9) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(4) atom. The C(6)-H(4) bond length is 1.00 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.28 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.31 Å. The C(9)-O(6) bond length is 1.21 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(5) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(13) bond length is 1.39 Å. The C(10)-H(5) bond length is 1.00 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.50 Å. The C(11)-C(14) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(8), and one O(9) atom. The C(12)-O(8) bond length is 1.27 Å. The C(12)-O(9) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(15) and two equivalent C(10) atoms. 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 two equivalent C(11) and one H(6) atom. The C(14)-H(6) bond length is 1.00 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(13) and two equivalent O(7) atoms. Both C(15)-O(7) bond lengths are 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 O(5) atom. The H(1)-O(5) bond length is 1.00 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(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1) and one C(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(2), and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one C(9) and one H(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(15) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(12) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(12) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C(=O)O)c1 ,2 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [Mn]. The MOF has largest included sphere 4.53 A, density 1.57 g/cm3, surface area 3458.31 m2/g, accessible volume 0.24 cm3/g

QOFKUT_clean

CuC5H(NO)2(CH)3 crystallizes in the tetragonal I4_1/a space group. The structure consists of forty-eight 02329_fluka molecules inside a CuC5H(NO)2 framework. In the CuC5H(NO)2 framework, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(2) atom. The Cu(1)-N(1) bond length is 2.00 Å. The Cu(1)-N(2) bond length is 1.93 Å. The Cu(1)-O(1) bond length is 2.01 Å. The Cu(1)-O(2) bond length is 1.97 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 C(6), one O(1), and one O(2) atom. The C(1)-C(6) bond length is 1.46 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(4) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(6) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.42 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one N(2) atom. The C(5)-N(2) bond length is 1.37 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one N(1) atom. The C(6)-N(1) bond length is 1.33 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(6), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(5), and one N(1) atom. H(3) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(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 distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 1 [O]C(=O)C1=C2C=CC=C[C]2N=N1 ,1 [O]C(=O)C1=NN=C2C=CC=C[C]21 ,3 [O]C(=O)C1=C2[CH]C=CC=C2N=N1 ,2 [O]C(=O)C1=c2ccccc2=N[N]1 ,1 [O]C(=O)C1=C2C=C[CH]C=C2N=N1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 5.30 A, density 1.31 g/cm3, surface area 3843.67 m2/g, accessible volume 0.34 cm3/g

ZUCKIT_clean

YH18(C6O)4 crystallizes in the cubic Fm-3c space group. Y(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Y(1)-O(1) bond lengths are 2.23 Å. Both Y(1)-O(2) bond lengths are 2.06 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 1.53 Å. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.12 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(3) atom. The C(2)-C(12) bond length is 1.53 Å. The C(2)-C(3) bond length is 1.24 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 1.57 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.61 Å. The C(4)-C(8) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a distorted trigonal pyramidal geometry to one C(10), one C(11), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.38 Å. The C(5)-C(11) bond length is 1.60 Å. The C(5)-C(6) bond length is 1.56 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(7) atoms. There is one shorter (1.33 Å) and one longer (1.43 Å) C(6)-C(7) bond length. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8) and two equivalent C(6) atoms. The C(7)-C(8) bond length is 1.58 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.65 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(8) and one H(2) atom. The C(9)-H(2) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(5), one H(3), one H(4), and one H(5) atom. The C(10)-H(3) bond length is 0.98 Å. The C(10)-H(4) bond length is 0.98 Å. The C(10)-H(5) bond length is 0.98 Å. In the eleventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(5); one H(8); and two equivalent H(6,7) atoms. The C(11)-H(8) bond length is 0.98 Å. Both C(11)-H(6,7) bond lengths are 0.98 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(2) and one H(9) atom. The C(12)-H(9) bond length is 0.95 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Y(1) and one C(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Y(1) and one C(1) atom. Linkers: 64 CC1(C)c2cc(C([O])=O)ccc2-c2c1c1c(c3c2C(C)(C)c2cc(C([O])=O)ccc2-3)C(C)(C)c2cc(C([O])=O)ccc2-1. Metal clusters: 24 [C]1O[Y]23O[C]O[Y]4(O1)O[C]O[Y]1(O[C]O4)O[C]O[Y](O[C]O2)(O[C]O3)O[C]O1. RCSR code: the. The MOF has largest included sphere 21.54 A, density 0.53 g/cm3, surface area 4369.29 m2/g, accessible volume 1.38 cm3/g

XAKZAL_clean

Mn3C21N8H11O9(CH)17(CH2)10(CH3)3 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of one hundred and forty-four 02329_fluka molecules, one hundred and sixty 02329_fluka molecules, forty-eight 02329_fluka molecules, thirty-two isobutylene molecules, and eight Mn3C21N8H11O9 clusters. In each Mn3C21N8H11O9 cluster, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted octahedral geometry to one N(1), one N(3), 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(3) bond length is 2.29 Å. The Mn(1)-N(7) bond length is 2.23 Å. The Mn(1)-O(1) bond length is 1.85 Å. The Mn(1)-O(3) bond length is 1.92 Å. The Mn(1)-O(8) bond length is 1.98 Å. In the second Mn site, Mn(2) is bonded in a distorted square pyramidal geometry to one N(2), one N(4), one O(2), one O(4), and one O(6) atom. The Mn(2)-N(2) bond length is 2.24 Å. The Mn(2)-N(4) bond length is 1.93 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 1.93 Å. In the third Mn site, Mn(3) is bonded in a distorted octahedral geometry to one N(5), one N(6), one N(8), one O(5), one O(7), and one O(9) atom. The Mn(3)-N(5) bond length is 2.26 Å. The Mn(3)-N(6) bond length is 1.94 Å. The Mn(3)-N(8) bond length is 2.28 Å. The Mn(3)-O(5) bond length is 1.98 Å. The Mn(3)-O(7) bond length is 1.86 Å. The Mn(3)-O(9) bond length is 1.92 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one O(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-O(1) bond length is 1.33 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 1.47 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), 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 1.28 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(3) atom. The C(8)-N(2) bond length is 1.29 Å. The C(8)-O(3) bond length is 1.30 Å. In the sixth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(16) atom. The C(14)-N(3) bond length is 1.32 Å. The C(14)-H(16) bond length is 0.95 Å. In the seventh C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(19) atom. The C(18)-N(3) bond length is 1.33 Å. The C(18)-H(19) bond length is 0.95 Å. In the eighth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one O(4) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-O(4) bond length is 1.33 Å. In the ninth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(26) bond length is 1.47 Å. In the tenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(22) atom. The C(22)-H(22) bond length is 0.95 Å. In the eleventh C site, C(26) is bonded in a distorted trigonal planar geometry to one C(21), one N(4), and one O(5) atom. The C(26)-N(4) bond length is 1.31 Å. The C(26)-O(5) bond length is 1.27 Å. In the twelfth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(28), one N(5), and one O(6) atom. The C(27)-C(28) bond length is 1.49 Å. The C(27)-N(5) bond length is 1.30 Å. The C(27)-O(6) bond length is 1.30 Å. In the thirteenth C site, C(28) is bonded in a water-like geometry to one C(27) and two equivalent H(26,27) atoms. Both C(28)-H(26,27) bond lengths are 0.99 Å. In the fourteenth C site, C(33) is bonded in a distorted single-bond geometry to one C(34) and one O(7) atom. The C(33)-C(34) bond length is 1.39 Å. The C(33)-O(7) bond length is 1.33 Å. In the fifteenth 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 1.40 Å. The C(34)-C(39) bond length is 1.47 Å. In the sixteenth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(37) atom. The C(35)-H(37) bond length is 0.95 Å. In the seventeenth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(6), and one O(8) atom. The C(39)-N(6) bond length is 1.31 Å. The C(39)-O(8) bond length is 1.28 Å. In the eighteenth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(41), one N(7), and one O(9) atom. The C(40)-C(41) bond length is 1.49 Å. The C(40)-N(7) bond length is 1.29 Å. The C(40)-O(9) bond length is 1.30 Å. In the nineteenth C site, C(41) is bonded in a water-like geometry to one C(40) and two equivalent H(41,42) atoms. Both C(41)-H(41,42) bond lengths are 0.99 Å. In the twentieth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(52) atom. The C(46)-N(8) bond length is 1.33 Å. The C(46)-H(52) bond length is 0.95 Å. In the twenty-first C site, C(50) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(55) atom. The C(50)-N(8) bond length is 1.33 Å. The C(50)-H(55) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(8) is bonded in a trigonal planar geometry to one Mn(3), one C(46), and one C(50) atom. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(7), and one N(2) atom. The N(1)-N(2) bond length is 1.41 Å. In the third 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 fourth N site, N(3) is bonded in a trigonal planar geometry to one Mn(1), one C(14), and one C(18) atom. In the fifth N site, N(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one C(26), and one N(5) atom. The N(4)-N(5) bond length is 1.42 Å. In the sixth N site, N(5) is bonded in a 3-coordinate geometry to one Mn(3), one C(27), and one N(4) atom. In the seventh N site, N(6) is bonded in a distorted trigonal planar geometry to one Mn(3), one C(39), and one N(7) atom. The N(6)-N(7) bond length is 1.41 Å. In the eighth N site, N(7) is bonded in a 3-coordinate geometry to one Mn(1), one C(40), and one N(6) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(16) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(19) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(26,27) is bonded in a single-bond geometry to one C(28) atom. In the sixth H site, H(37) is bonded in a single-bond geometry to one C(35) atom. In the seventh H site, H(41,42) is bonded in a single-bond geometry to one C(41) atom. In the eighth H site, H(52) is bonded in a single-bond geometry to one C(46) atom. In the ninth H site, H(55) is bonded in a single-bond geometry to one C(50) atom. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(39) atom. In the second O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(40) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(7) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(20) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(26) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(27) atom. In the ninth O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(33) atom. Linkers: 24 CCCCCC(=O)[N][N]C(=O)c1ccccc1[O] ,8 c1cc(CCc2ccncc2)ccn1. Metal clusters: 24 [Mn]. The MOF has largest included sphere 8.83 A, density 1.00 g/cm3, surface area 5041.29 m2/g, accessible volume 0.48 cm3/g

LAGRES_clean

ErH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ErH6(C2O)6 cluster. Er(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Er(1)-O(1) bond length is 2.38 Å. The Er(1)-O(2) bond length is 2.42 Å. The Er(1)-O(3) bond length is 2.29 Å. The Er(1)-O(4) bond length is 2.33 Å. The Er(1)-O(5) bond length is 2.36 Å. The Er(1)-O(6) bond length is 2.45 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 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 bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.24 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 1.36 Å. The C(6)-C(8) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) 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 single-bond geometry to one C(6) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.50 Å. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.27 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 1.37 Å. The C(10)-C(12) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Er(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Er(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Er(1) and one C(9) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Er]23(O1)(O[C]O2)O[C]O[Er]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 4.05 A, density 1.68 g/cm3, surface area 3204.82 m2/g, accessible volume 0.25 cm3/g

SUPLOF_clean

ZnC18H12(NO3)2 is Indium-like structured and crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of four ZnC18H12(NO3)2 clusters. Zn(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(2), one O(1), one O(4), and one O(5) atom. The Zn(1)-N(1) bond length is 2.18 Å. The Zn(1)-N(2) bond length is 2.12 Å. The Zn(1)-O(1) bond length is 2.01 Å. The Zn(1)-O(4) bond length is 2.00 Å. The Zn(1)-O(5) bond length is 1.99 Å. There are eighteen 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(4) atom. The C(1)-C(13) bond length is 1.38 Å. The C(1)-C(2) bond length is 1.48 Å. The C(1)-C(4) bond length is 1.40 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(17) atom. The C(2)-C(15) bond length is 1.39 Å. The C(2)-C(17) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(4) atom. The C(3)-C(5) bond length is 1.49 Å. The C(3)-O(1) bond length is 1.24 Å. The C(3)-O(4) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(4)-H(1) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(16), one C(3), and one C(7) atom. The C(5)-C(16) bond length is 1.40 Å. The C(5)-C(7) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-H(3) 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) and one O(2) atom. The C(7)-O(2) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(6) atom. The C(8)-C(14) bond length is 1.41 Å. The C(8)-C(18) bond length is 1.48 Å. In the ninth 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 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(2), and one H(6) atom. The C(10)-C(13) bond length is 1.37 Å. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(6) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(11)-N(1) bond length is 1.34 Å. The C(11)-H(7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(12)-N(2) bond length is 1.34 Å. The C(12)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(1), one C(10), and one H(9) atom. The C(13)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(8) and one O(3) atom. The C(14)-O(3) bond length is 1.37 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(2) and one H(10,12) atom. The C(15)-H(10,12) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(5) and one H(11) atom. The C(16)-H(11) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(2) and one H(10,12) atom. The C(17)-H(10,12) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(18)-O(5) bond length is 1.25 Å. The C(18)-O(6) bond length is 1.26 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(11), 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(10), and one C(12) atom. There are eleven 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 O(2) atom. The H(2)-O(2) bond length is 0.84 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. The H(5)-O(3) bond length is 0.84 Å. 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(10,12) 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. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(3) atom. In the second O site, O(5) is bonded in a water-like geometry to one Zn(1) and one C(18) atom. In the third O site, O(6) is bonded in a single-bond geometry to one C(18) atom. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(3) atom. In the fifth O site, O(2) is bonded in a water-like geometry to one C(7) and one H(2) atom. In the sixth O site, O(3) is bonded in a water-like geometry to one C(14) and one H(5) atom. Linkers: 8 c1cc(-c2ccncc2)ccn1 ,7 [O]C(=O)c1cc(O)c(C([O])=O)cc1O ,1 [O]C(=O)c1cc(O)c([C]=O)cc1O. Metal clusters: 4 O=[C]O[Zn]1O[C]O[Zn](O[C]=O)O[C]O1. The MOF has largest included sphere 9.83 A, density 0.80 g/cm3, surface area 4345.07 m2/g, accessible volume 0.76 cm3/g

KEDJAG02_clean

Cu(CO2)3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in an octahedral geometry to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Cu(1)-O(1) bond length is 2.19 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(5) bond length is 2.04 Å. The Cu(1)-O(6) bond length is 2.27 Å. The Cu(1)-O(7) bond length is 1.98 Å. The Cu(1)-O(8) bond length is 2.03 Å. In the second Cu site, Cu(2) is bonded in an octahedral geometry to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. The Cu(2)-O(10) bond length is 2.26 Å. The Cu(2)-O(11) bond length is 2.03 Å. The Cu(2)-O(12) bond length is 1.99 Å. The Cu(2)-O(2) bond length is 1.96 Å. The Cu(2)-O(4) bond length is 2.21 Å. The Cu(2)-O(9) bond length is 2.03 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 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(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 1.26 Å. The C(2)-O(4) bond length is 1.23 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(3)-O(7) bond length is 1.26 Å. The C(3)-O(8) bond length is 1.24 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 1.27 Å. The C(4)-O(6) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(5)-O(10) bond length is 1.23 Å. The C(5)-O(9) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(6)-O(11) bond length is 1.25 Å. The C(6)-O(12) bond length is 1.25 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cu(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Cu(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cu(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(5) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Cu(2) and one C(5) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Cu(2) and one C(6) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Cu(2) and one C(6) atom. Linkers: 10 [O]C(=O)C([O])=O. Metal clusters: 8 [Cu]. The MOF has largest included sphere 5.64 A, density 1.06 g/cm3, surface area 3402.56 m2/g, accessible volume 0.68 cm3/g

KUTDAG_clean

CoCdC26H26(NO3)2(CH2)4 crystallizes in the monoclinic C2 space group. The structure consists of sixty-four 02329_fluka molecules inside a CoCdC26H26(NO3)2 framework. In the CoCdC26H26(NO3)2 framework, there are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a square co-planar geometry to one N(1), one N(2), one O(3), and one O(4) atom. The Co(1)-N(1) bond length is 1.80 Å. The Co(1)-N(2) bond length is 1.82 Å. The Co(1)-O(3) bond length is 1.90 Å. The Co(1)-O(4) bond length is 1.89 Å. In the second Co site, Co(2) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), one O(10), and one O(9) atom. The Co(2)-N(3) bond length is 1.79 Å. The Co(2)-N(4) bond length is 1.83 Å. The Co(2)-O(10) bond length is 1.96 Å. The Co(2)-O(9) bond length is 1.81 Å. In the third Co site, Co(3) is bonded in a rectangular see-saw-like geometry to one N(5), one N(6), one O(15), and one O(16) atom. The Co(3)-N(5) bond length is 1.91 Å. The Co(3)-N(6) bond length is 1.94 Å. The Co(3)-O(15) bond length is 1.78 Å. The Co(3)-O(16) bond length is 1.80 Å. In the fourth Co site, Co(4) is bonded in a rectangular see-saw-like geometry to one N(7), one N(8), one O(21), and one O(22) atom. The Co(4)-N(7) bond length is 1.84 Å. The Co(4)-N(8) bond length is 1.94 Å. The Co(4)-O(21) bond length is 1.75 Å. The Co(4)-O(22) bond length is 1.97 Å. There are six inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(18), one O(20), one O(5), one O(6), and one O(8) atom to form distorted corner-sharing CdO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 79°. The Cd(1)-O(18) bond length is 2.33 Å. The Cd(1)-O(20) bond length is 2.28 Å. The Cd(1)-O(5) bond length is 2.47 Å. The Cd(1)-O(6) bond length is 2.15 Å. The Cd(1)-O(8) bond length is 2.32 Å. In the second Cd site, Cd(2) is bonded to one O(1), one O(11), one O(13), one O(14), and one O(23) atom to form distorted corner-sharing CdO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 85°. The Cd(2)-O(1) bond length is 2.25 Å. The Cd(2)-O(11) bond length is 2.01 Å. The Cd(2)-O(13) bond length is 2.41 Å. The Cd(2)-O(14) bond length is 2.51 Å. The Cd(2)-O(23) bond length is 2.40 Å. In the third Cd site, Cd(3) is bonded to two equivalent O(17), two equivalent O(19), and two equivalent O(5) atoms to form corner-sharing CdO6 octahedra. Both Cd(3)-O(17) bond lengths are 2.20 Å. Both Cd(3)-O(19) bond lengths are 2.34 Å. Both Cd(3)-O(5) bond lengths are 2.30 Å. In the fourth Cd site, Cd(4) is bonded in a distorted square co-planar geometry to two equivalent O(19) and two equivalent O(7) atoms. Both Cd(4)-O(19) bond lengths are 2.30 Å. Both Cd(4)-O(7) bond lengths are 2.32 Å. In the fifth Cd site, Cd(5) is bonded in a rectangular see-saw-like geometry to two equivalent O(12) and two equivalent O(24) atoms. Both Cd(5)-O(12) bond lengths are 2.37 Å. Both Cd(5)-O(24) bond lengths are 2.05 Å. In the sixth Cd site, Cd(6) is bonded to two equivalent O(12), two equivalent O(14), and two equivalent O(2) atoms to form corner-sharing CdO6 octahedra. Both Cd(6)-O(12) bond lengths are 2.35 Å. Both Cd(6)-O(14) bond lengths are 2.43 Å. Both Cd(6)-O(2) bond lengths are 2.21 Å. There are one hundred and four inequivalent C sites. In the first C site, C(56) is bonded in a tetrahedral geometry to one C(52), one C(57), one C(58), and one C(59) atom. The C(56)-C(52) bond length is 1.56 Å. The C(56)-C(57) bond length is 1.54 Å. The C(56)-C(58) bond length is 1.55 Å. The C(56)-C(59) bond length is 1.55 Å. In the second C site, C(38) is bonded in a tetrahedral geometry to one C(36), one C(39), one C(40), and one C(41) atom. The C(38)-C(36) bond length is 1.54 Å. The C(38)-C(39) bond length is 1.54 Å. The C(38)-C(40) bond length is 1.54 Å. The C(38)-C(41) bond length is 1.52 Å. In the third C site, C(39) is bonded in a trigonal non-coplanar geometry to one C(38), one H(37), one H(38), and one H(39) atom. The C(39)-H(37) bond length is 0.96 Å. The C(39)-H(38) bond length is 0.96 Å. The C(39)-H(39) bond length is 0.96 Å. In the fourth C site, C(40) is bonded in a trigonal non-coplanar geometry to one C(38); one H(41,45); and two equivalent H(40,42,43,44) atoms. The C(40)-H(41,45) bond length is 0.96 Å. Both C(40)-H(40,42,43,44) bond lengths are 0.96 Å. In the fifth C site, C(41) is bonded in a trigonal non-coplanar geometry to one C(38); one H(41,45); and two equivalent H(40,42,43,44) atoms. The C(41)-H(41,45) bond length is 0.96 Å. Both C(41)-H(40,42,43,44) bond lengths are 0.96 Å. In the sixth C site, C(57) is bonded in a trigonal non-coplanar geometry to one C(56); one H(60); and two equivalent H(61,62,64) atoms. The C(57)-H(60) bond length is 0.96 Å. Both C(57)-H(61,62,64) bond lengths are 0.96 Å. In the seventh C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(3), and one H(46) atom. The C(42)-C(34) bond length is 1.39 Å. The C(42)-N(3) bond length is 1.37 Å. The C(42)-H(46) bond length is 0.93 Å. In the eighth 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 1.55 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.22 Å. In the ninth 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 tenth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the eleventh 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 1.54 Å. In the twelfth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one O(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-O(3) bond length is 1.33 Å. In the thirteenth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(5), and one C(7) atom. The C(6)-C(12) bond length is 1.38 Å. The C(6)-C(7) bond length is 1.39 Å. In the fourteenth C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the fifteenth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(9); one H(3); one H(4); and one H(5,11,66) atom. The C(8)-C(9) bond length is 1.55 Å. The C(8)-H(3) bond length is 0.96 Å. The C(8)-H(4) bond length is 0.96 Å. The C(8)-H(5,11,66) bond length is 0.96 Å. In the sixteenth C site, C(9) is bonded in a tetrahedral geometry to one C(10), one C(11), one C(4), and one C(8) atom. The C(9)-C(10) bond length is 1.55 Å. The C(9)-C(11) bond length is 1.54 Å. In the seventeenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(9) and three equivalent H(6,7,8) atoms. All C(10)-H(6,7,8) bond lengths are 0.96 Å. In the eighteenth C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(9); one H(10); one H(5,11,66); and one H(9,67) atom. The C(11)-H(10) bond length is 0.96 Å. The C(11)-H(5,11,66) bond length is 0.96 Å. The C(11)-H(9,67) bond length is 0.96 Å. In the nineteenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(1), and one H(12) atom. The C(12)-N(1) bond length is 1.23 Å. The C(12)-H(12) bond length is 0.93 Å. In the twentieth C site, C(13) is bonded in a 1-coordinate geometry to one N(1) and one H(13) atom. The C(13)-N(1) bond length is 1.45 Å. The C(13)-H(13) bond length is 0.98 Å. In the twenty-first C site, C(18) is bonded in a 2-coordinate geometry to one N(2) and one H(22) atom. The C(18)-N(2) bond length is 1.53 Å. The C(18)-H(22) bond length is 0.98 Å. In the twenty-second C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one O(4) atom. The C(21)-C(20) bond length is 1.39 Å. The C(21)-C(22) bond length is 1.39 Å. The C(21)-O(4) bond length is 1.31 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(24) atom. The C(23)-C(22) bond length is 1.39 Å. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(24) bond length is 0.93 Å. In the twenty-fourth C site, C(25) is bonded in a single-bond geometry to one C(20), one C(24), and one H(25) atom. The C(25)-C(20) bond length is 1.39 Å. The C(25)-C(24) bond length is 1.39 Å. The C(25)-H(25) bond length is 0.93 Å. In the twenty-fifth C site, C(26) is bonded in a tetrahedral geometry to one C(22), one C(27), one C(28), and one C(29) atom. The C(26)-C(22) bond length is 1.55 Å. The C(26)-C(27) bond length is 1.54 Å. The C(26)-C(28) bond length is 1.54 Å. The C(26)-C(29) bond length is 1.55 Å. In the twenty-sixth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(7), and one O(8) atom. The C(31)-C(32) bond length is 1.56 Å. The C(31)-O(7) bond length is 1.30 Å. The C(31)-O(8) bond length is 1.44 Å. In the twenty-seventh C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(37) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(37) bond length is 1.39 Å. In the twenty-eighth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(42) atom. The C(34)-C(33) bond length is 1.39 Å. The C(34)-C(35) bond length is 1.39 Å. In the twenty-ninth 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(35) bond length is 1.39 Å. The C(36)-C(37) bond length is 1.39 Å. In the thirtieth C site, C(37) is bonded in a distorted single-bond geometry to one C(32), one C(36), and one H(36) atom. The C(37)-H(36) bond length is 0.93 Å. In the thirty-first C site, C(43) is bonded in a 1-coordinate geometry to one N(3) and one H(47) atom. The C(43)-N(3) bond length is 1.49 Å. The C(43)-H(47) bond length is 0.98 Å. In the thirty-second C site, C(48) is bonded in a 1-coordinate geometry to one N(4) and one H(56) atom. The C(48)-N(4) bond length is 1.50 Å. The C(48)-H(56) bond length is 0.98 Å. In the thirty-third C site, C(49) is bonded in a 3-coordinate geometry to one C(50), one N(4), and one H(57) atom. The C(49)-C(50) bond length is 1.38 Å. The C(49)-N(4) bond length is 1.42 Å. The C(49)-H(57) bond length is 0.93 Å. In the thirty-fourth C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(55) atom. The C(50)-C(51) bond length is 1.39 Å. The C(50)-C(55) bond length is 1.39 Å. In the thirty-fifth C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one O(10) atom. The C(51)-C(52) bond length is 1.39 Å. The C(51)-O(10) bond length is 1.29 Å. In the thirty-sixth 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 1.39 Å. In the thirty-seventh C site, C(58) is bonded in a trigonal non-coplanar geometry to one C(56); one H(61,62,64); one H(63); and one H(65) atom. The C(58)-H(61,62,64) bond length is 0.96 Å. The C(58)-H(63) bond length is 0.96 Å. The C(58)-H(65) bond length is 0.96 Å. In the thirty-eighth C site, C(60) is bonded in a distorted bent 120 degrees geometry to one C(54), one O(11), and one O(12) atom. The C(60)-C(54) bond length is 1.35 Å. The C(60)-O(11) bond length is 1.42 Å. The C(60)-O(12) bond length is 1.29 Å. In the thirty-ninth C site, C(61) is bonded in a distorted bent 120 degrees geometry to one C(62), one O(13), and one O(14) atom. The C(61)-C(62) bond length is 1.50 Å. The C(61)-O(13) bond length is 1.22 Å. The C(61)-O(14) bond length is 1.21 Å. In the fortieth 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 1.39 Å. The C(62)-C(67) bond length is 1.39 Å. In the forty-first C site, C(63) is bonded in a distorted single-bond geometry to one C(62), one C(64), and one H(69) atom. The C(63)-C(64) bond length is 1.39 Å. The C(63)-H(69) bond length is 0.93 Å. In the forty-second 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 1.39 Å. The C(64)-C(68) bond length is 1.53 Å. In the forty-third C site, C(74) is bonded in a 1-coordinate geometry to one N(5) and one H(83) atom. The C(74)-N(5) bond length is 1.49 Å. The C(74)-H(83) bond length is 0.98 Å. In the forty-fourth C site, C(78) is bonded in a 2-coordinate geometry to one N(6) and one H(90) atom. The C(78)-N(6) bond length is 1.45 Å. The C(78)-H(90) bond length is 0.98 Å. In the forty-fifth C site, C(79) is bonded in a distorted bent 120 degrees geometry to one C(80), one N(6), and one H(91) atom. The C(79)-C(80) bond length is 1.53 Å. The C(79)-N(6) bond length is 1.23 Å. The C(79)-H(91) bond length is 0.93 Å. In the forty-sixth C site, C(65) is bonded in a distorted single-bond geometry to one C(64), one C(66), and one O(15) atom. The C(65)-C(66) bond length is 1.39 Å. The C(65)-O(15) bond length is 1.36 Å. In the forty-seventh C site, C(80) is bonded in a trigonal planar geometry to one C(79), one C(81), and one C(85) atom. The C(80)-C(81) bond length is 1.39 Å. The C(80)-C(85) bond length is 1.39 Å. In the forty-eighth C site, C(81) is bonded in a distorted single-bond geometry to one C(80), one C(82), and one O(16) atom. The C(81)-C(82) bond length is 1.39 Å. The C(81)-O(16) bond length is 1.40 Å. In the forty-ninth C site, C(66) is bonded in a trigonal planar geometry to one C(65), one C(67), and one C(73) atom. The C(66)-C(67) bond length is 1.39 Å. The C(66)-C(73) bond length is 1.41 Å. In the fiftieth C site, C(83) is bonded in a distorted single-bond geometry to one C(82), one C(84), and one H(92) atom. The C(83)-C(82) bond length is 1.39 Å. The C(83)-C(84) bond length is 1.39 Å. The C(83)-H(92) bond length is 0.93 Å. In the fifty-first C site, C(67) is bonded in a single-bond geometry to one C(62), one C(66), and one H(70) atom. The C(67)-H(70) bond length is 0.93 Å. In the fifty-second C site, C(68) is bonded in a tetrahedral geometry to one C(64), one C(69), one C(70), and one C(72) atom. The C(68)-C(69) bond length is 1.54 Å. The C(68)-C(70) bond length is 1.55 Å. The C(68)-C(72) bond length is 1.56 Å. In the fifty-third C site, C(93) is bonded in a single-bond geometry to one C(92), one C(94), and one H(103) atom. The C(93)-C(92) bond length is 1.39 Å. The C(93)-C(94) bond length is 1.39 Å. The C(93)-H(103) bond length is 0.93 Å. In the fifty-fourth C site, C(95) is bonded in a distorted single-bond geometry to one C(94), one C(96), and one O(21) atom. The C(95)-C(94) bond length is 1.39 Å. The C(95)-C(96) bond length is 1.39 Å. The C(95)-O(21) bond length is 1.34 Å. In the fifty-fifth C site, C(96) is bonded in a trigonal planar geometry to one C(95), one C(97), and one C(99) atom. The C(96)-C(97) bond length is 1.39 Å. The C(96)-C(99) bond length is 1.55 Å. In the fifty-sixth C site, C(69) is bonded in a trigonal non-coplanar geometry to one C(68) and three equivalent H(71,72,73) atoms. All C(69)-H(71,72,73) bond lengths are 0.96 Å. In the fifty-seventh C site, C(98) is bonded in a trigonal non-coplanar geometry to one C(99), one H(105), one H(106), and one H(107) atom. The C(98)-C(99) bond length is 1.55 Å. The C(98)-H(105) bond length is 0.96 Å. The C(98)-H(106) bond length is 0.96 Å. The C(98)-H(107) bond length is 0.96 Å. In the fifty-eighth C site, C(99) is bonded in a tetrahedral geometry to one C(100), one C(101), one C(96), and one C(98) atom. The C(99)-C(100) bond length is 1.54 Å. The C(99)-C(101) bond length is 1.53 Å. In the fifty-ninth C site, C(100) is bonded in a trigonal non-coplanar geometry to one C(99) and three equivalent H(108,109,110) atoms. All C(100)-H(108,109,110) bond lengths are 0.96 Å. In the sixtieth C site, C(101) is bonded in a trigonal non-coplanar geometry to one C(99); one H(112); and two equivalent H(111,113) atoms. The C(101)-H(112) bond length is 0.96 Å. Both C(101)-H(111,113) bond lengths are 0.96 Å. In the sixty-first C site, C(70) is bonded in a trigonal non-coplanar geometry to one C(68); one H(76); and two equivalent H(74,75) atoms. The C(70)-H(76) bond length is 0.96 Å. Both C(70)-H(74,75) bond lengths are 0.96 Å. In the sixty-second C site, C(106) is bonded in a bent 120 degrees geometry to one C(110), one N(8), and one H(121) atom. The C(106)-C(110) bond length is 1.56 Å. The C(106)-N(8) bond length is 1.21 Å. The C(106)-H(121) bond length is 0.93 Å. In the sixty-third C site, C(107) is bonded in a 2-coordinate geometry to one N(7) and one H(122) atom. The C(107)-N(7) bond length is 1.48 Å. The C(107)-H(122) bond length is 0.98 Å. In the sixty-fourth C site, C(109) is bonded in a 2-coordinate geometry to one N(8) and one H(125) atom. The C(109)-N(8) bond length is 1.45 Å. The C(109)-H(125) bond length is 0.98 Å. In the sixty-fifth C site, C(110) is bonded in a trigonal planar geometry to one C(106), one C(111), and one C(115) atom. The C(110)-C(111) bond length is 1.39 Å. The C(110)-C(115) bond length is 1.39 Å. In the sixty-sixth C site, C(111) is bonded in a distorted single-bond geometry to one C(110), one C(112), and one O(22) atom. The C(111)-C(112) bond length is 1.39 Å. The C(111)-O(22) bond length is 1.35 Å. In the sixty-seventh C site, C(112) is bonded in a trigonal planar geometry to one C(111), one C(113), and one C(117) atom. The C(112)-C(113) bond length is 1.39 Å. The C(112)-C(117) bond length is 1.55 Å. In the sixty-eighth C site, C(113) is bonded in a distorted single-bond geometry to one C(112), one C(114), and one H(126) atom. The C(113)-C(114) bond length is 1.39 Å. The C(113)-H(126) bond length is 0.93 Å. In the sixty-ninth C site, C(114) is bonded in a trigonal planar geometry to one C(113), one C(115), and one C(120) atom. The C(114)-C(115) bond length is 1.39 Å. The C(114)-C(120) bond length is 1.47 Å. In the seventieth C site, C(115) is bonded in a distorted single-bond geometry to one C(110), one C(114), and one H(127) atom. The C(115)-H(127) bond length is 0.93 Å. In the seventy-first C site, C(72) is bonded in a trigonal non-coplanar geometry to one C(68), one H(79), one H(80), and one H(81) atom. The C(72)-H(79) bond length is 0.96 Å. The C(72)-H(80) bond length is 0.96 Å. The C(72)-H(81) bond length is 0.96 Å. In the seventy-second C site, C(116) is bonded in a trigonal non-coplanar geometry to one C(117), one H(128), one H(129), and one H(130) atom. The C(116)-C(117) bond length is 1.54 Å. The C(116)-H(128) bond length is 0.96 Å. The C(116)-H(129) bond length is 0.96 Å. The C(116)-H(130) bond length is 0.96 Å. In the seventy-third C site, C(117) is bonded in a tetrahedral geometry to one C(112), one C(116), one C(118), and one C(119) atom. The C(117)-C(118) bond length is 1.54 Å. The C(117)-C(119) bond length is 1.54 Å. In the seventy-fourth C site, C(118) is bonded in a trigonal non-coplanar geometry to one C(117) and three equivalent H(131,132,133,134,136) atoms. All C(118)-H(131,132,133,134,136) bond lengths are 0.96 Å. In the seventy-fifth C site, C(119) is bonded in a trigonal non-coplanar geometry to one C(117); one H(135); and two equivalent H(131,132,133,134,136) atoms. The C(119)-H(135) bond length is 0.96 Å. Both C(119)-H(131,132,133,134,136) bond lengths are 0.96 Å. In the seventy-sixth C site, C(73) is bonded in a distorted bent 120 degrees geometry to one C(66), one N(5), and one H(82) atom. The C(73)-N(5) bond length is 1.30 Å. The C(73)-H(82) bond length is 0.93 Å. In the seventy-seventh C site, C(120) is bonded in a distorted bent 120 degrees geometry to one C(114), one O(23), and one O(24) atom. The C(120)-O(23) bond length is 1.22 Å. The C(120)-O(24) bond length is 1.26 Å. In the seventy-eighth C site, C(82) is bonded in a trigonal planar geometry to one C(81), one C(83), and one C(86) atom. The C(82)-C(86) bond length is 1.56 Å. In the seventy-ninth C site, C(84) is bonded in a trigonal planar geometry to one C(83), one C(85), and one C(91) atom. The C(84)-C(85) bond length is 1.39 Å. The C(84)-C(91) bond length is 1.53 Å. In the eightieth C site, C(85) is bonded in a distorted single-bond geometry to one C(80), one C(84), and one H(93) atom. The C(85)-H(93) bond length is 0.93 Å. In the eighty-first C site, C(86) is bonded in a tetrahedral geometry to one C(82), one C(87), one C(88), and one C(89) atom. The C(86)-C(87) bond length is 1.56 Å. The C(86)-C(88) bond length is 1.52 Å. The C(86)-C(89) bond length is 1.52 Å. In the eighty-second C site, C(87) is bonded in a trigonal non-coplanar geometry to one C(86), one H(94), one H(95), and one H(96) atom. The C(87)-H(94) bond length is 0.96 Å. The C(87)-H(95) bond length is 0.96 Å. The C(87)-H(96) bond length is 0.96 Å. In the eighty-third C site, C(88) is bonded in a trigonal non-coplanar geometry to one C(86); one H(97); and two equivalent H(98,99) atoms. The C(88)-H(97) bond length is 0.96 Å. Both C(88)-H(98,99) bond lengths are 0.96 Å. In the eighty-fourth C site, C(89) is bonded in a trigonal non-coplanar geometry to one C(86) and three equivalent H(100,101,102) atoms. All C(89)-H(100,101,102) bond lengths are 0.96 Å. In the eighty-fifth C site, C(90) is bonded in a distorted bent 120 degrees geometry to one C(92), one O(19), and one O(20) atom. The C(90)-C(92) bond length is 1.57 Å. The C(90)-O(19) bond length is 1.24 Å. The C(90)-O(20) bond length is 1.18 Å. In the eighty-sixth C site, C(91) is bonded in a distorted bent 120 degrees geometry to one C(84), one O(17), and one O(18) atom. The C(91)-O(17) bond length is 1.31 Å. The C(91)-O(18) bond length is 1.25 Å. In the eighty-seventh C site, C(92) is bonded in a trigonal planar geometry to one C(90), one C(93), and one C(97) atom. The C(92)-C(97) bond length is 1.39 Å. In the eighty-eighth C site, C(94) is bonded in a trigonal planar geometry to one C(102), one C(93), and one C(95) atom. The C(94)-C(102) bond length is 1.46 Å. In the eighty-ninth C site, C(97) is bonded in a distorted single-bond geometry to one C(92), one C(96), and one H(104) atom. The C(97)-H(104) bond length is 0.93 Å. In the ninetieth C site, C(102) is bonded in a distorted bent 120 degrees geometry to one C(94), one N(7), and one H(114) atom. The C(102)-N(7) bond length is 1.20 Å. The C(102)-H(114) bond length is 0.93 Å. In the ninety-first C site, C(59) is bonded in a trigonal non-coplanar geometry to one C(56); one H(5,11,66); one H(68); and one H(9,67) atom. The C(59)-H(5,11,66) bond length is 0.96 Å. The C(59)-H(68) bond length is 0.96 Å. The C(59)-H(9,67) bond length is 0.96 Å. In the ninety-second C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(2), and one H(23) atom. The C(19)-C(20) bond length is 1.45 Å. The C(19)-N(2) bond length is 1.30 Å. The C(19)-H(23) bond length is 0.93 Å. In the ninety-third C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(25) atom. In the ninety-fourth C site, C(53) is bonded in a distorted single-bond geometry to one C(52), one C(54), and one H(58) atom. The C(53)-C(54) bond length is 1.39 Å. The C(53)-H(58) bond length is 0.93 Å. In the ninety-fifth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(26) atom. In the ninety-sixth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(30) atom. The C(24)-C(30) bond length is 1.48 Å. In the ninety-seventh C site, C(54) is bonded in a trigonal planar geometry to one C(53), one C(55), and one C(60) atom. The C(54)-C(55) bond length is 1.39 Å. In the ninety-eighth C site, C(27) is bonded in a trigonal non-coplanar geometry to one C(26), one H(26), one H(27), and one H(28) atom. The C(27)-H(26) bond length is 0.96 Å. The C(27)-H(27) bond length is 0.96 Å. The C(27)-H(28) bond length is 0.96 Å. In the ninety-ninth C site, C(28) is bonded in a trigonal non-coplanar geometry to one C(26); one H(31); and two equivalent H(29,30) atoms. The C(28)-H(31) bond length is 0.96 Å. Both C(28)-H(29,30) bond lengths are 0.96 Å. In the one hundredth C site, C(29) is bonded in a trigonal non-coplanar geometry to one C(26) and three equivalent H(32,33,34) atoms. All C(29)-H(32,33,34) bond lengths are 0.96 Å. In the one hundred and first C site, C(30) is bonded in a bent 120 degrees geometry to one C(24), one O(5), and one O(6) atom. The C(30)-O(5) bond length is 1.32 Å. The C(30)-O(6) bond length is 1.24 Å. In the one hundred and second C site, C(55) is bonded in a single-bond geometry to one C(50), one C(54), and one H(59) atom. The C(55)-H(59) bond length is 0.93 Å. In the one hundred and third C site, C(33) is bonded in a distorted trigonal planar geometry to one C(32), one C(34), and one H(35) atom. The C(33)-H(35) bond length is 0.93 Å. In the one hundred and fourth C site, C(35) is bonded in a distorted single-bond geometry to one C(34), one C(36), and one O(9) atom. The C(35)-O(9) bond length is 1.29 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(12), and one C(13) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(18), and one C(19) atom. In the third N site, N(5) is bonded in a trigonal planar geometry to one Co(3), one C(73), and one C(74) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one Co(3), one C(78), and one C(79) atom. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one Co(4), one C(102), and one C(107) atom. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one Co(4), one C(106), and one C(109) atom. In the seventh N site, N(3) is bonded in a trigonal planar geometry to one Co(2), one C(42), and one C(43) atom. In the eighth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(48), and one C(49) atom. There are seventy-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(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5,11,66) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6,7,8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9,67) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(22) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(23) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(24) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(25) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(26) is bonded in a single-bond geometry to one C(27) atom. In the sixteenth H site, H(27) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(28) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(29,30) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(31) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(32,33,34) is bonded in a single-bond geometry to one C(29) atom. In the twenty-first H site, H(35) is bonded in a single-bond geometry to one C(33) atom. In the twenty-second H site, H(36) is bonded in a single-bond geometry to one C(37) atom. In the twenty-third H site, H(37) is bonded in a single-bond geometry to one C(39) atom. In the twenty-fourth H site, H(38) is bonded in a single-bond geometry to one C(39) atom. In the twenty-fifth H site, H(39) is bonded in a single-bond geometry to one C(39) atom. In the twenty-sixth H site, H(40,42,43,44) is bonded in a single-bond geometry to one C(40) atom. In the twenty-seventh H site, H(41,45) is bonded in a single-bond geometry to one C(40) atom. In the twenty-eighth H site, H(46) is bonded in a single-bond geometry to one C(42) atom. In the twenty-ninth H site, H(47) is bonded in a single-bond geometry to one C(43) atom. In the thirtieth H site, H(56) is bonded in a single-bond geometry to one C(48) atom. In the thirty-first H site, H(57) is bonded in a single-bond geometry to one C(49) atom. In the thirty-second H site, H(58) is bonded in a single-bond geometry to one C(53) atom. In the thirty-third H site, H(59) is bonded in a single-bond geometry to one C(55) atom. In the thirty-fourth H site, H(60) is bonded in a single-bond geometry to one C(57) atom. In the thirty-fifth H site, H(61,62,64) is bonded in a single-bond geometry to one C(57) atom. In the thirty-sixth H site, H(63) is bonded in a single-bond geometry to one C(58) atom. In the thirty-seventh H site, H(65) is bonded in a single-bond geometry to one C(58) atom. In the thirty-eighth H site, H(68) is bonded in a single-bond geometry to one C(59) atom. In the thirty-ninth H site, H(69) is bonded in a single-bond geometry to one C(63) atom. In the fortieth H site, H(70) is bonded in a single-bond geometry to one C(67) atom. In the forty-first H site, H(71,72,73) is bonded in a single-bond geometry to one C(69) atom. In the forty-second H site, H(74,75) is bonded in a single-bond geometry to one C(70) atom. In the forty-third H site, H(76) is bonded in a single-bond geometry to one C(70) atom. In the forty-fourth H site, H(79) is bonded in a single-bond geometry to one C(72) atom. In the forty-fifth H site, H(80) is bonded in a single-bond geometry to one C(72) atom. In the forty-sixth H site, H(81) is bonded in a single-bond geometry to one C(72) atom. In the forty-seventh H site, H(82) is bonded in a single-bond geometry to one C(73) atom. In the forty-eighth H site, H(83) is bonded in a single-bond geometry to one C(74) atom. In the forty-ninth H site, H(90) is bonded in a single-bond geometry to one C(78) atom. In the fiftieth H site, H(91) is bonded in a single-bond geometry to one C(79) atom. In the fifty-first H site, H(92) is bonded in a single-bond geometry to one C(83) atom. In the fifty-second H site, H(93) is bonded in a single-bond geometry to one C(85) atom. In the fifty-third H site, H(94) is bonded in a single-bond geometry to one C(87) atom. In the fifty-fourth H site, H(95) is bonded in a single-bond geometry to one C(87) atom. In the fifty-fifth H site, H(96) is bonded in a single-bond geometry to one C(87) atom. In the fifty-sixth H site, H(97) is bonded in a single-bond geometry to one C(88) atom. In the fifty-seventh H site, H(98,99) is bonded in a single-bond geometry to one C(88) atom. In the fifty-eighth H site, H(100,101,102) is bonded in a single-bond geometry to one C(89) atom. In the fifty-ninth H site, H(103) is bonded in a single-bond geometry to one C(93) atom. In the sixtieth H site, H(104) is bonded in a single-bond geometry to one C(97) atom. In the sixty-first H site, H(105) is bonded in a single-bond geometry to one C(98) atom. In the sixty-second H site, H(106) is bonded in a single-bond geometry to one C(98) atom. In the sixty-third H site, H(107) is bonded in a single-bond geometry to one C(98) atom. In the sixty-fourth H site, H(108,109,110) is bonded in a single-bond geometry to one C(100) atom. In the sixty-fifth H site, H(111,113) is bonded in a single-bond geometry to one C(101) atom. In the sixty-sixth H site, H(112) is bonded in a single-bond geometry to one C(101) atom. In the sixty-seventh H site, H(114) is bonded in a single-bond geometry to one C(102) atom. In the sixty-eighth H site, H(121) is bonded in a single-bond geometry to one C(106) atom. In the sixty-ninth H site, H(122) is bonded in a single-bond geometry to one C(107) atom. In the seventieth H site, H(125) is bonded in a single-bond geometry to one C(109) atom. In the seventy-first H site, H(126) is bonded in a single-bond geometry to one C(113) atom. In the seventy-second H site, H(127) is bonded in a single-bond geometry to one C(115) atom. In the seventy-third H site, H(128) is bonded in a single-bond geometry to one C(116) atom. In the seventy-fourth H site, H(129) is bonded in a single-bond geometry to one C(116) atom. In the seventy-fifth H site, H(130) is bonded in a single-bond geometry to one C(116) atom. In the seventy-sixth H site, H(131,132,133,134,136) is bonded in a single-bond geometry to one C(118) atom. In the seventy-seventh H site, H(135) is bonded in a single-bond geometry to one C(119) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(6) 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(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(21) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(3), and one C(30) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Cd(1) and one C(30) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cd(4) and one C(31) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Cd(1) and one C(31) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(35) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(51) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(60) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Cd(5), one Cd(6), and one C(60) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Cd(2) and one C(61) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Cd(2), one Cd(6), and one C(61) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(65) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(81) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(91) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(91) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Cd(3), one Cd(4), and one C(90) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(90) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Co(4) and one C(95) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Co(4) and one C(111) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(120) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Cd(5) and one C(120) atom. Linkers: 7 CC(C)(C)C1=CC(C([O])=O)=CC2=CN3[C@@H]4CCCC[C@H]4N4C=C5[CH]C(C([O])=O)=CC(C(C)(C)C)=C5O[Co@@]34O[C]21 ,8 CC(C)(C)C1=CC(C([O])=O)=CC2=CN3[C@@H]4CCCC[C@H]4N4C=C5[CH]C(C([O])=O)=CC(C(C)(C)C)=C5O[Co@]34O[C]21 ,1 CC(C)(C)c1cc(C([O])=O)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C([O])=O)cc(C(C)(C)C)c2[O])c1[O]. Metal clusters: 1 [C]1O[Cd]23O[C]O[Cd]4(O1)O[C]O[Cd]1(O[C]O4)O[C]O[Cd](O[C]O2)(O[C]O3)O[C]O1 ,8 [Cd] ,1 [Co] ,1 [C]1O[Cd]O[C]O[Cd]23O[C]O[Cd]45(O[C]O[Cd](O1)(O[C]O4)O[C]O5)(O[C]O2)O[C]O3. The MOF has largest included sphere 8.09 A, density 1.05 g/cm3, surface area 4281.58 m2/g, accessible volume 0.49 cm3/g

XAQTOY01_clean

CoPO4 crystallizes in the tetragonal P-42_1c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Co(1)-O(1) bond length is 1.89 Å. The Co(1)-O(3) bond length is 1.91 Å. The Co(1)-O(4) bond length is 1.93 Å. The Co(1)-O(5) bond length is 1.94 Å. In the second Co site, Co(2) is bonded to four equivalent O(2) atoms to form CoO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Co(2)-O(2) bond lengths are 1.96 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(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra and corners with three equivalent Co(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.51 Å. In the second P site, P(2) is bonded to four equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra. All P(2)-O(4) bond lengths are 1.53 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 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 bent 120 degrees geometry to one Co(1) and one P(1) atom. Linkers: 10 [O]P([O])([O])=O. Metal clusters: 10 [Co]. The MOF has largest included sphere 4.48 A, density 1.99 g/cm3, surface area 2255.26 m2/g, accessible volume 0.23 cm3/g

AVELOD_clean

CuC6N3H6O2CH3(C4H3)2 is Indium-derived structured and crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules; four 2,5-dimethyl-1,3,5-hexatriene molecules; eight isobutylene molecules; and two CuC6N3H6O2 clusters. In each CuC6N3H6O2 cluster, Cu(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one N(3), one O(1), and one O(2) atom. The Cu(1)-N(1) bond length is 2.02 Å. The Cu(1)-N(2) bond length is 1.98 Å. The Cu(1)-N(3) bond length is 2.00 Å. The Cu(1)-O(1) bond length is 1.93 Å. The Cu(1)-O(2) bond length is 2.31 Å. There are six inequivalent C sites. In the first C site, C(2) is bonded in a 2-coordinate geometry to one N(3) and one H(2) atom. The C(2)-N(3) bond length is 1.40 Å. The C(2)-H(2) bond length is 0.98 Å. In the second 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 1.30 Å. The C(1)-O(2) bond length is 1.19 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(4)-N(1) bond length is 1.31 Å. The C(4)-H(6) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(8)-N(1) bond length is 1.31 Å. The C(8)-H(9) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(11) bond length is 0.93 Å. In the sixth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(14)-N(2) bond length is 1.33 Å. The C(14)-H(14) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(4), and one C(8) 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(14) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(2), and one H(1) atom. The N(3)-H(1) bond length is 0.86 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) 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(6) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. There are two 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 distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 8 C(=C/c1ccncc1)\c1ccncc1 ,4 C[C@H]([NH])C([O])=O ,4 C[C@@H]([NH])C([O])=O. Metal clusters: 8 [Cu]. The MOF has largest included sphere 8.08 A, density 0.92 g/cm3, surface area 4922.18 m2/g, accessible volume 0.72 cm3/g

DIHVIB01_clean

CuH2(C3O2)2 crystallizes in the cubic Fm-3m space group. 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 1.97 Å. There are three inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. Both C(3)-C(2) bond lengths are 1.40 Å. The C(3)-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) and two equivalent C(3) atoms. The C(2)-C(1) bond length is 1.50 Å. In the third C site, C(1) is bonded in a bent 120 degrees geometry to one C(2) and two equivalent O(1) atoms. Both C(1)-O(1) bond lengths are 1.25 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 32 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 13.17 A, density 0.88 g/cm3, surface area 3224.01 m2/g, accessible volume 0.78 cm3/g

DAPWAT_clean

AgP2H28(C15N2)2(CH)10 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eighty 02329_fluka molecules and eight AgP2H28(C15N2)2 clusters. In each AgP2H28(C15N2)2 cluster, Ag(1) is bonded in a tetrahedral geometry to one P(1), one P(2), one N(1), and one N(4) atom. The Ag(1)-P(1) bond length is 2.44 Å. The Ag(1)-P(2) bond length is 2.44 Å. The Ag(1)-N(1) bond length is 2.39 Å. The Ag(1)-N(4) bond length is 2.34 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one P(1) and two equivalent H(1,2) atoms. The C(1)-P(1) bond length is 1.84 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(2) and two equivalent H(3,4) atoms. The C(2)-P(2) bond length is 1.83 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(4), one C(8), and one P(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.38 Å. The C(3)-P(1) bond length is 1.82 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 0.93 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(9) atom. The C(8)-H(9) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one P(1) atom. The C(9)-C(10) bond length is 1.36 Å. The C(9)-C(14) bond length is 1.38 Å. The C(9)-P(1) bond length is 1.82 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(10) atom. The C(10)-H(10) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(14) atom. The C(14)-H(14) bond length is 0.93 Å. In the ninth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(20), and one P(2) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-C(20) bond length is 1.39 Å. The C(15)-P(2) bond length is 1.82 Å. In the tenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(15) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-H(15) bond length is 0.93 Å. In the eleventh C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(16) atom. The C(17)-C(18) bond length is 1.36 Å. The C(17)-H(16) bond length is 0.93 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(17) atom. The C(18)-H(17) bond length is 0.93 Å. In the thirteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(19) atom. The C(20)-H(19) bond length is 0.93 Å. In the fourteenth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(26), and one P(2) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-C(26) bond length is 1.38 Å. The C(21)-P(2) bond length is 1.79 Å. In the fifteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(20) atom. The C(22)-H(20) bond length is 0.93 Å. In the sixteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(24) atom. The C(26)-H(24) bond length is 0.93 Å. In the seventeenth C site, C(27) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(25) atom. The C(27)-N(1) bond length is 1.32 Å. The C(27)-N(2) bond length is 1.32 Å. The C(27)-H(25) bond length is 0.93 Å. In the eighteenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(29), one N(1), and one H(26) atom. The C(28)-C(29) bond length is 1.34 Å. The C(28)-N(1) bond length is 1.34 Å. The C(28)-H(26) bond length is 0.93 Å. In the nineteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(28), one N(2), and one H(27) atom. The C(29)-N(2) bond length is 1.36 Å. The C(29)-H(27) bond length is 0.93 Å. In the twentieth C site, C(30) is bonded in a distorted trigonal non-coplanar geometry to one C(31), one N(2), one H(28), and one H(29) atom. The C(30)-C(31) bond length is 1.53 Å. The C(30)-N(2) bond length is 1.45 Å. The C(30)-H(28) bond length is 0.97 Å. The C(30)-H(29) bond length is 0.97 Å. In the twenty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(33) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(33) bond length is 1.35 Å. In the twenty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(30) atom. The C(32)-H(30) bond length is 0.93 Å. In the twenty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(31) and one H(31) atom. The C(33)-H(31) bond length is 0.93 Å. In the twenty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(36) and one H(32) atom. The C(34)-C(36) bond length is 1.36 Å. The C(34)-H(32) bond length is 0.93 Å. In the twenty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(36) and one H(33) atom. The C(35)-C(36) bond length is 1.37 Å. The C(35)-H(33) bond length is 0.93 Å. In the twenty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(34), one C(35), and one C(37) atom. The C(36)-C(37) bond length is 1.49 Å. In the twenty-seventh C site, C(37) is bonded in a 3-coordinate geometry to one C(36), one N(3), one H(34), and one H(35) atom. The C(37)-N(3) bond length is 1.49 Å. The C(37)-H(34) bond length is 0.97 Å. The C(37)-H(35) bond length is 0.97 Å. In the twenty-eighth C site, C(38) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(36) atom. The C(38)-N(3) bond length is 1.34 Å. The C(38)-N(4) bond length is 1.32 Å. The C(38)-H(36) bond length is 0.93 Å. In the twenty-ninth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(40), one N(3), and one H(37) atom. The C(39)-C(40) bond length is 1.33 Å. The C(39)-N(3) bond length is 1.36 Å. The C(39)-H(37) bond length is 0.93 Å. In the thirtieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(39), one N(4), and one H(38) atom. The C(40)-N(4) bond length is 1.37 Å. The C(40)-H(38) bond length is 0.93 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Ag(1), one C(1), one C(3), and one C(9) atom to form distorted corner-sharing PAgC3 tetrahedra. In the second P site, P(2) is bonded to one Ag(1), one C(15), one C(2), and one C(21) atom to form distorted corner-sharing PAgC3 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(27), and one C(28) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(30) atom. In the third N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(38), and one C(40) atom. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one C(37), one C(38), and one C(39) atom. There are twenty-six inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(24) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(25) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(26) is bonded in a single-bond geometry to one C(28) atom. In the fifteenth H site, H(27) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(28) is bonded in a single-bond geometry to one C(30) atom. In the seventeenth H site, H(29) is bonded in a single-bond geometry to one C(30) atom. In the eighteenth H site, H(30) is bonded in a single-bond geometry to one C(32) atom. In the nineteenth H site, H(31) is bonded in a single-bond geometry to one C(33) atom. In the twentieth H site, H(32) is bonded in a single-bond geometry to one C(34) atom. In the twenty-first H site, H(33) is bonded in a single-bond geometry to one C(35) atom. In the twenty-second H site, H(34) is bonded in a single-bond geometry to one C(37) atom. In the twenty-third H site, H(35) is bonded in a single-bond geometry to one C(37) atom. In the twenty-fourth H site, H(36) is bonded in a single-bond geometry to one C(38) atom. In the twenty-fifth H site, H(37) is bonded in a single-bond geometry to one C(39) atom. In the twenty-sixth H site, H(38) is bonded in a single-bond geometry to one C(40) atom. Linkers: 8 c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1. Metal clusters: 8 [Ag]. The MOF has largest included sphere 5.11 A, density 1.11 g/cm3, surface area 5323.83 m2/g, accessible volume 0.42 cm3/g

RUVKOJ_clean

Eu(CO2)3(CH)3 is Indium-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules and four Eu(CO2)3 clusters. In each Eu(CO2)3 cluster, Eu(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Eu(1)-O(3) bond length is 2.35 Å. Both Eu(1)-O(1) bond lengths are 2.53 Å. Both Eu(1)-O(2) bond lengths are 2.47 Å. There are two inequivalent C sites. In the first 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 1.29 Å. The C(4)-O(4) bond length is 1.28 Å. In the second 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 1.27 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. Linkers: 3 [O]C(=O)[C@H]1[C@H](C([O])=O)[C@@H](C([O])=O)[C@H](C([O])=O)[C@@H](C([O])=O)[C@@H]1C([O])=O. Metal clusters: 4 O=[C]O[Eu]12(O[C]O1)O[C]O2. RCSR code: rtl. The MOF has largest included sphere 4.76 A, density 1.66 g/cm3, surface area 2758.64 m2/g, accessible volume 0.32 cm3/g

XEGJIE02_clean

GdC21H6(NO3)6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(15), one O(16), one O(2), one O(25), and one O(3) atom. The Gd(1)-O(1) bond length is 2.40 Å. The Gd(1)-O(13) bond length is 2.41 Å. The Gd(1)-O(15) bond length is 2.52 Å. The Gd(1)-O(16) bond length is 2.44 Å. The Gd(1)-O(2) bond length is 2.71 Å. The Gd(1)-O(25) bond length is 2.40 Å. The Gd(1)-O(3) bond length is 2.36 Å. In the second Gd site, Gd(2) is bonded in a 7-coordinate geometry to one O(14), one O(2), one O(26), one O(27), one O(28), one O(3), and one O(4) atom. The Gd(2)-O(14) bond length is 2.41 Å. The Gd(2)-O(2) bond length is 2.35 Å. The Gd(2)-O(26) bond length is 2.42 Å. The Gd(2)-O(27) bond length is 2.48 Å. The Gd(2)-O(28) bond length is 2.50 Å. The Gd(2)-O(3) bond length is 2.64 Å. The Gd(2)-O(4) bond length is 2.51 Å. There are forty-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 1.50 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 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 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(1) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-N(1) bond length is 1.47 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(2) bond length is 1.46 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(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(3) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-N(3) bond length is 1.47 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(3) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(3) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-C(14) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one C(12), one C(8), and one N(4) atom. The C(13)-N(4) bond length is 1.47 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.27 Å. The C(14)-O(4) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(13), and one O(14) atom. The C(15)-C(16) bond length is 1.52 Å. The C(15)-O(13) bond length is 1.25 Å. The C(15)-O(14) bond length is 1.25 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(21) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(21) bond length is 1.36 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(5) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(5) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-N(5) bond length is 1.48 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 1.41 Å. The C(19)-C(22) bond length is 1.51 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one N(6) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-N(6) bond length is 1.47 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(16), one C(20), and one H(6) atom. The C(21)-H(6) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(19), 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 1.38 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one N(7) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-N(7) bond length is 1.47 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one C(25), and one H(7) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(7) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-C(28) bond length is 1.50 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(25), one C(27), and one H(8) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-H(8) 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(22), one C(26), and one N(8) atom. The C(27)-N(8) bond length is 1.47 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(15), and one O(16) atom. The C(28)-O(15) bond length is 1.26 Å. The C(28)-O(16) bond length is 1.26 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(25), and one O(26) atom. The C(29)-C(30) bond length is 1.53 Å. The C(29)-O(25) bond length is 1.24 Å. The C(29)-O(26) bond length is 1.25 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(35) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-C(35) bond length is 1.37 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30), one C(32), and one H(9) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(9) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one N(9) atom. The C(32)-C(33) bond length is 1.40 Å. The C(32)-N(9) bond length is 1.47 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(33)-C(34) bond length is 1.39 Å. The C(33)-C(36) bond length is 1.50 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(33), one C(35), and one N(10) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-N(10) bond length is 1.48 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(30), one C(34), and one H(10) atom. The C(35)-H(10) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(41) atom. The C(36)-C(37) bond length is 1.38 Å. The C(36)-C(41) bond length is 1.41 Å. In the thirty-seventh C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one N(11) atom. The C(37)-C(38) bond length is 1.38 Å. The C(37)-N(11) bond length is 1.49 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(37), one C(39), and one H(11) atom. The C(38)-C(39) bond length is 1.38 Å. The C(38)-H(11) bond length is 0.93 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(42) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-C(42) bond length is 1.51 Å. In the fortieth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(39), one C(41), and one H(12) atom. The C(40)-C(41) bond length is 1.38 Å. The C(40)-H(12) bond length is 0.93 Å. In the forty-first C site, C(41) is bonded in a distorted trigonal planar geometry to one C(36), one C(40), and one N(12) atom. The C(41)-N(12) bond length is 1.48 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(27), and one O(28) atom. The C(42)-O(27) bond length is 1.27 Å. The C(42)-O(28) bond length is 1.25 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(4), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.19 Å. The N(1)-O(6) bond length is 1.21 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(6), one O(7), and one O(8) atom. The N(2)-O(7) bond length is 1.22 Å. The N(2)-O(8) bond length is 1.21 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(9), one O(10), and one O(9) atom. The N(3)-O(10) bond length is 1.23 Å. The N(3)-O(9) bond length is 1.21 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(13), one O(11), and one O(12) atom. The N(4)-O(11) bond length is 1.24 Å. The N(4)-O(12) bond length is 1.18 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(18), one O(17), and one O(18) atom. The N(5)-O(17) bond length is 1.22 Å. The N(5)-O(18) bond length is 1.22 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(20), one O(19), and one O(20) atom. The N(6)-O(19) bond length is 1.23 Å. The N(6)-O(20) bond length is 1.21 Å. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(23), one O(21), and one O(22) atom. The N(7)-O(21) bond length is 1.22 Å. The N(7)-O(22) bond length is 1.21 Å. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(27), one O(23), and one O(24) atom. The N(8)-O(23) bond length is 1.21 Å. The N(8)-O(24) bond length is 1.22 Å. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one C(32), one O(29), and one O(30) atom. The N(9)-O(29) bond length is 1.24 Å. The N(9)-O(30) bond length is 1.20 Å. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one C(34), one O(31), and one O(32) atom. The N(10)-O(31) bond length is 1.22 Å. The N(10)-O(32) bond length is 1.22 Å. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one C(37), one O(33), and one O(34) atom. The N(11)-O(33) bond length is 1.21 Å. The N(11)-O(34) bond length is 1.23 Å. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one C(41), one O(35), and one O(36) atom. The N(12)-O(35) bond length is 1.18 Å. The N(12)-O(36) bond length is 1.17 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(35) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(38) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(40) atom. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Gd(1), one Gd(2), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Gd(2) and one C(14) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one N(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one N(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(4) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Gd(1) and one C(15) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(15) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Gd(1) and one C(28) atom. In the sixteenth O site, O(16) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(28) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one N(5) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one N(5) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one N(6) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one N(6) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one N(7) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one N(7) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one N(8) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one N(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(29) atom. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one Gd(2) and one C(29) atom. In the twenty-seventh O site, O(27) is bonded in a distorted L-shaped geometry to one Gd(2) and one C(42) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to one Gd(2) and one C(42) atom. In the twenty-ninth O site, O(29) is bonded in a single-bond geometry to one N(9) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one N(9) atom. In the thirty-first O site, O(31) is bonded in a single-bond geometry to one N(10) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one N(10) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one N(11) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one N(11) atom. In the thirty-fifth O site, O(35) is bonded in a single-bond geometry to one N(12) atom. In the thirty-sixth O site, O(36) is bonded in a single-bond geometry to one N(12) atom. Linkers: 12 [O]C(=O)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc(C([O])=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1. Metal clusters: 4 [C]1O[Gd]234(O1)O[C]O[Gd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 6.84 A, density 1.14 g/cm3, surface area 3606.46 m2/g, accessible volume 0.50 cm3/g

LOKPEG_clean

GaPO4 crystallizes in the monoclinic C2/c space group. 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 corners with four equivalent P(1)O4 tetrahedra. The Ga(1)-O(1) bond length is 1.87 Å. The Ga(1)-O(2) bond length is 1.86 Å. The Ga(1)-O(3) bond length is 1.87 Å. The Ga(1)-O(4) bond length is 1.87 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 Ga(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 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 1.54 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 Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ga(1) 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. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Ga]. The MOF has largest included sphere 4.37 A, density 2.26 g/cm3, surface area 2279.69 m2/g, accessible volume 0.19 cm3/g

GAGTEQ_clean

Th2H9(C3O2)9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. The Th(1)-O(1) bond length is 2.38 Å. The Th(1)-O(10) bond length is 2.54 Å. The Th(1)-O(11) bond length is 2.31 Å. The Th(1)-O(12) bond length is 2.55 Å. The Th(1)-O(2) bond length is 2.51 Å. The Th(1)-O(4) bond length is 2.55 Å. The Th(1)-O(6) bond length is 2.41 Å. The Th(1)-O(8) bond length is 2.41 Å. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(15), one O(16), one O(3), one O(5), one O(7), and one O(9) atom. The Th(2)-O(13) bond length is 2.53 Å. The Th(2)-O(14) bond length is 2.39 Å. The Th(2)-O(15) bond length is 2.31 Å. The Th(2)-O(16) bond length is 2.41 Å. The Th(2)-O(3) bond length is 2.37 Å. The Th(2)-O(5) bond length is 2.48 Å. The Th(2)-O(7) bond length is 2.52 Å. The Th(2)-O(9) bond length is 2.55 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.39 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(14), and one C(4) atom. The C(2)-C(14) bond length is 1.49 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(5), and one C(6) atom. The C(3)-C(16) bond length is 1.39 Å. The C(3)-C(5) bond length is 1.50 Å. The C(3)-C(6) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(9), and one H(2) atom. The C(4)-C(9) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(6) atom. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(6) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(18), one C(3), and one H(3) atom. The C(6)-C(18) 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(1), one C(11), and one C(8) atom. The C(7)-C(11) bond length is 1.39 Å. The C(7)-C(8) bond length is 1.50 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7), one O(2), and one O(4) atom. The C(8)-O(2) bond length is 1.27 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(11), one C(21), and one C(4) atom. The C(9)-C(11) bond length is 1.39 Å. The C(9)-C(21) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(13), one O(5), and one O(7) atom. The C(10)-C(13) bond length is 1.50 Å. The C(10)-O(5) bond length is 1.28 Å. The C(10)-O(7) bond length is 1.22 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(4) atom. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(20), one C(23), and one C(27) atom. The C(12)-C(20) bond length is 1.40 Å. The C(12)-C(23) bond length is 1.38 Å. The C(12)-C(27) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(24) atom. The C(13)-C(16) bond length is 1.39 Å. The C(13)-C(24) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(14) atom. The C(14)-O(1) bond length is 1.25 Å. The C(14)-O(14) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(17), one C(20), and one C(22) atom. The C(15)-C(17) bond length is 1.38 Å. The C(15)-C(20) bond length is 1.40 Å. The C(15)-C(22) bond length is 1.49 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(13), one C(3), and one H(5) atom. The C(16)-H(5) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15), one C(19), and one H(6) atom. The C(17)-C(19) bond length is 1.41 Å. The C(17)-H(6) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(6) atom. The C(18)-C(24) bond length is 1.39 Å. The C(18)-C(26) bond length is 1.50 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(23), and one C(25) atom. The C(19)-C(23) bond length is 1.40 Å. The C(19)-C(25) bond length is 1.49 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(7) atom. The C(20)-H(7) 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(9), one O(10), and one O(12) atom. The C(21)-O(10) bond length is 1.27 Å. The C(21)-O(12) bond length is 1.26 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(16), and one O(8) atom. The C(22)-O(16) bond length is 1.24 Å. The C(22)-O(8) bond length is 1.26 Å. In the twenty-third C site, C(23) is bonded in a single-bond geometry to one C(12), one C(19), and one H(8) atom. The C(23)-H(8) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(13), one C(18), and one H(9) atom. The C(24)-H(9) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(11), and one O(17) atom. The C(25)-O(11) bond length is 1.27 Å. The C(25)-O(17) bond length is 1.21 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(13), and one O(9) atom. The C(26)-O(13) bond length is 1.25 Å. The C(26)-O(9) bond length is 1.26 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(15), and one O(18) atom. The C(27)-O(15) bond length is 1.27 Å. The C(27)-O(18) bond length is 1.22 Å. 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(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(11) 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(17) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(24) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Th(1) and one C(14) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Th(1) and one C(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Th(2) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Th(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Th(2) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Th(1) and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Th(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Th(1) and one C(22) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Th(2) and one C(26) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Th(1) and one C(21) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Th(1) and one C(25) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Th(1) and one C(21) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Th(2) and one C(26) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Th(2) and one C(14) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Th(2) and one C(27) atom. In the sixteenth O site, O(16) is bonded in a distorted linear geometry to one Th(2) and one C(22) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(27) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Th]123(O[C]O1)O[C]O[Th](O[C]=O)(O[C]=O)(O[C]=O)(O[C]O2)O[C]O3.[O][C]=O. The MOF has largest included sphere 5.68 A, density 1.65 g/cm3, surface area 2552.60 m2/g, accessible volume 0.34 cm3/g

UZIGOB_clean

Zn2C11P2H13(N2O3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one O(2), one O(3), and one O(4) atom to form ZnNO3 tetrahedra that share a cornercorner with one P(2)HO3 tetrahedra and corners with two equivalent P(1)HO3 tetrahedra. The Zn(1)-N(1) bond length is 2.03 Å. The Zn(1)-O(2) bond length is 1.96 Å. The Zn(1)-O(3) bond length is 1.93 Å. The Zn(1)-O(4) bond length is 1.91 Å. In the second Zn site, Zn(2) is bonded to one N(4), one O(1), one O(5), and one O(6) atom to form ZnNO3 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Zn(2)-N(4) bond length is 2.00 Å. The Zn(2)-O(1) bond length is 1.92 Å. The Zn(2)-O(5) bond length is 1.91 Å. The Zn(2)-O(6) bond length is 1.93 Å. There are eleven 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 1.34 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(3), one N(1), and one H(4) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-N(1) bond length is 1.36 Å. The C(2)-H(4) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(2), and one H(5) atom. The C(3)-N(2) bond length is 1.37 Å. The C(3)-H(5) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(5); one N(2); and two equivalent H(6,7) atoms. The C(4)-C(5) bond length is 1.52 Å. The C(4)-N(2) bond length is 1.46 Å. Both C(4)-H(6,7) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.40 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(8) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-H(8) bond length is 0.93 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 1.50 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(7); one N(3); and two equivalent H(9,10) atoms. The C(8)-N(3) bond length is 1.48 Å. Both C(8)-H(9,10) bond lengths are 0.97 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(11) atom. The C(9)-N(3) bond length is 1.34 Å. The C(9)-N(4) bond length is 1.32 Å. The C(9)-H(11) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(11), one N(3), and one H(12) atom. The C(10)-C(11) bond length is 1.35 Å. The C(10)-N(3) bond length is 1.36 Å. The C(10)-H(12) 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 N(4), and one H(13) atom. The C(11)-N(4) bond length is 1.36 Å. The C(11)-H(13) bond length is 0.93 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 Zn(2)NO3 tetrahedra and corners with two equivalent Zn(1)NO3 tetrahedra. The P(1)-H(1) bond length is 1.30 Å. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.52 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(1)NO3 tetrahedra and corners with two equivalent Zn(2)NO3 tetrahedra. The P(2)-H(2) bond length is 1.15 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.48 Å. The P(2)-O(6) bond length is 1.51 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(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(10), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(2), one C(11), and one C(9) atom. There are eleven 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 C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(11) 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(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. Linkers: 4 [c]1cn(Cc2cc(Cn3ccnc3)c(Cn3ccnc3)cc2Cn2ccnc2)cn1 ,2 c1cn(Cc2cc(Cn3ccnc3)c(Cn3ccnc3)cc2Cn2ccnc2)cn1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 4.03 A, density 1.68 g/cm3, surface area 3865.26 m2/g, accessible volume 0.26 cm3/g

VAGTUU_clean

Zn4C27H9O13(CH)9 crystallizes in the monoclinic P2_1 space group. The structure consists of thirty-six 02329_fluka molecules inside a Zn4C27H9O13 framework. In the Zn4C27H9O13 framework, there are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(15), one O(2), and one O(4) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.91 Å. The Zn(1)-O(15) bond length is 1.98 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(4) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(3), and one O(6) atom. The Zn(2)-O(1) bond length is 2.03 Å. The Zn(2)-O(10) bond length is 2.07 Å. The Zn(2)-O(3) bond length is 2.09 Å. The Zn(2)-O(6) bond length is 2.16 Å. In the third Zn site, Zn(3) is bonded to one O(1), one O(19), one O(5), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(1) bond length is 1.93 Å. The Zn(3)-O(19) bond length is 1.98 Å. The Zn(3)-O(5) bond length is 1.98 Å. The Zn(3)-O(7) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded to one O(1), one O(11), one O(14), and one O(18) atom to form corner-sharing ZnO4 tetrahedra. The Zn(4)-O(1) bond length is 1.92 Å. The Zn(4)-O(11) bond length is 1.95 Å. The Zn(4)-O(14) bond length is 1.98 Å. The Zn(4)-O(18) bond length is 1.94 Å. In the fifth Zn site, Zn(5) is bonded in a rectangular see-saw-like geometry to one O(20), one O(22), one O(24), and one O(25) atom. The Zn(5)-O(20) bond length is 2.07 Å. The Zn(5)-O(22) bond length is 2.02 Å. The Zn(5)-O(24) bond length is 2.22 Å. The Zn(5)-O(25) bond length is 2.10 Å. In the sixth Zn site, Zn(6) is bonded to one O(17), one O(21), one O(22), and one O(8) atom to form corner-sharing ZnO4 tetrahedra. The Zn(6)-O(17) bond length is 1.97 Å. The Zn(6)-O(21) bond length is 1.98 Å. The Zn(6)-O(22) bond length is 1.92 Å. The Zn(6)-O(8) bond length is 1.95 Å. In the seventh Zn site, Zn(7) is bonded to one O(13), one O(22), one O(26), and one O(9) atom to form corner-sharing ZnO4 tetrahedra. The Zn(7)-O(13) bond length is 1.95 Å. The Zn(7)-O(22) bond length is 1.93 Å. The Zn(7)-O(26) bond length is 1.94 Å. The Zn(7)-O(9) bond length is 2.01 Å. In the eighth Zn site, Zn(8) is bonded to one O(12), one O(16), one O(22), and one O(23) atom to form corner-sharing ZnO4 tetrahedra. The Zn(8)-O(12) bond length is 1.97 Å. The Zn(8)-O(16) bond length is 1.95 Å. The Zn(8)-O(22) bond length is 1.92 Å. The Zn(8)-O(23) bond length is 1.92 Å. There are fifty-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(2), and one O(3) atom. The C(1)-C(2) bond length is 1.45 Å. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.43 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.42 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(12), one C(3), and one C(5) atom. The C(4)-C(12) bond length is 1.48 Å. The C(4)-C(5) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-C(7) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(5) atom. The C(6)-C(11) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a single-bond geometry to one C(6) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(12)-O(4) bond length is 1.27 Å. The C(12)-O(5) 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(14), one O(6), and one O(7) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-O(6) bond length is 1.23 Å. The C(13)-O(7) bond length is 1.31 Å. In the eleventh C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.39 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(7) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(24) atom. The C(16)-C(17) bond length is 1.43 Å. The C(16)-C(24) bond length is 1.45 Å. In the fourteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(19) atom. The C(17)-C(18) bond length is 1.50 Å. The C(17)-C(19) bond length is 1.38 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(23) atom. The C(18)-C(23) bond length is 1.42 Å. In the sixteenth C site, C(19) is bonded in a single-bond geometry to one C(17) and one H(8) atom. The C(19)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(23) is bonded in a single-bond geometry to one C(18) and one H(12) atom. The C(23)-H(12) bond length is 0.93 Å. In the eighteenth C site, C(24) is bonded in a bent 120 degrees geometry to one C(16), one O(8), and one O(9) atom. The C(24)-O(8) bond length is 1.30 Å. The C(24)-O(9) bond length is 1.24 Å. In the nineteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(10), and one O(11) atom. The C(25)-C(26) bond length is 1.49 Å. The C(25)-O(10) bond length is 1.25 Å. The C(25)-O(11) bond length is 1.29 Å. In the twentieth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(30) atom. The C(26)-C(27) bond length is 1.40 Å. The C(26)-C(30) bond length is 1.40 Å. In the twenty-first C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(13) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(13) bond length is 0.93 Å. In the twenty-second C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(36) atom. The C(28)-C(29) bond length is 1.41 Å. The C(28)-C(36) bond length is 1.47 Å. In the twenty-third C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(31) atom. The C(29)-C(30) bond length is 1.47 Å. The C(29)-C(31) bond length is 1.39 Å. In the twenty-fourth C site, C(30) is bonded in a trigonal planar geometry to one C(26), one C(29), and one C(35) atom. The C(30)-C(35) bond length is 1.37 Å. In the twenty-fifth C site, C(31) is bonded in a distorted single-bond geometry to one C(29) and one H(14) atom. The C(31)-H(14) bond length is 0.93 Å. In the twenty-sixth C site, C(35) is bonded in a single-bond geometry to one C(30) and one H(18) atom. The C(35)-H(18) bond length is 0.93 Å. In the twenty-seventh C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(12), and one O(13) atom. The C(36)-O(12) bond length is 1.27 Å. The C(36)-O(13) bond length is 1.27 Å. In the twenty-eighth C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(14), and one O(15) atom. The C(37)-C(38) bond length is 1.49 Å. The C(37)-O(14) bond length is 1.27 Å. The C(37)-O(15) bond length is 1.25 Å. In the twenty-ninth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(42) atom. The C(38)-C(39) bond length is 1.37 Å. The C(38)-C(42) bond length is 1.41 Å. In the thirtieth C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one H(19) atom. The C(39)-C(40) bond length is 1.37 Å. The C(39)-H(19) bond length is 0.93 Å. In the thirty-first C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(48) atom. The C(40)-C(41) bond length is 1.40 Å. The C(40)-C(48) bond length is 1.46 Å. In the thirty-second C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one C(43) atom. The C(41)-C(42) bond length is 1.49 Å. The C(41)-C(43) bond length is 1.38 Å. In the thirty-third C site, C(42) is bonded in a trigonal planar geometry to one C(38), one C(41), and one C(47) atom. The C(42)-C(47) bond length is 1.38 Å. In the thirty-fourth C site, C(43) is bonded in a distorted single-bond geometry to one C(41) and one H(20) atom. The C(43)-H(20) bond length is 0.93 Å. In the thirty-fifth C site, C(47) is bonded in a single-bond geometry to one C(42) and one H(24) atom. The C(47)-H(24) bond length is 0.93 Å. In the thirty-sixth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(16), and one O(17) atom. The C(48)-O(16) bond length is 1.28 Å. The C(48)-O(17) bond length is 1.27 Å. In the thirty-seventh C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(18), and one O(19) atom. The C(49)-C(50) bond length is 1.48 Å. The C(49)-O(18) bond length is 1.27 Å. The C(49)-O(19) bond length is 1.26 Å. In the thirty-eighth C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(54) atom. The C(50)-C(51) bond length is 1.40 Å. The C(50)-C(54) bond length is 1.41 Å. In the thirty-ninth C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one H(25) atom. The C(51)-C(52) bond length is 1.38 Å. The C(51)-H(25) bond length is 0.93 Å. In the fortieth C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(60) atom. The C(52)-C(53) bond length is 1.46 Å. The C(52)-C(60) bond length is 1.46 Å. In the forty-first C site, C(53) is bonded in a distorted bent 120 degrees geometry to one C(52), one O(20), and one O(21) atom. The C(53)-O(20) bond length is 1.24 Å. The C(53)-O(21) bond length is 1.29 Å. In the forty-second C site, C(54) is bonded in a trigonal planar geometry to one C(50), one C(55), and one C(60) atom. The C(54)-C(55) bond length is 1.38 Å. The C(54)-C(60) bond length is 1.48 Å. In the forty-third C site, C(55) is bonded in a distorted single-bond geometry to one C(54) and one H(26) atom. The C(55)-H(26) bond length is 0.93 Å. In the forty-fourth C site, C(59) is bonded in a single-bond geometry to one C(60) and one H(30) atom. The C(59)-C(60) bond length is 1.41 Å. The C(59)-H(30) bond length is 0.93 Å. In the forty-fifth C site, C(60) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(59) atom. In the forty-sixth C site, C(61) is bonded in a distorted bent 120 degrees geometry to one C(62), one O(23), and one O(24) atom. The C(61)-C(62) bond length is 1.53 Å. The C(61)-O(23) bond length is 1.28 Å. The C(61)-O(24) bond length is 1.26 Å. In the forty-seventh C site, C(62) is bonded in a trigonal planar geometry to one C(61), one C(63), and one C(66) atom. The C(62)-C(63) bond length is 1.34 Å. The C(62)-C(66) bond length is 1.41 Å. In the forty-eighth C site, C(63) is bonded in a distorted single-bond geometry to one C(62), one C(64), and one H(31) atom. The C(63)-C(64) bond length is 1.40 Å. The C(63)-H(31) bond length is 0.93 Å. In the forty-ninth C site, C(64) is bonded in a trigonal planar geometry to one C(63), one C(65), and one C(72) atom. The C(64)-C(65) bond length is 1.38 Å. The C(64)-C(72) bond length is 1.46 Å. In the fiftieth C site, C(65) is bonded in a trigonal planar geometry to one C(64), one C(66), and one C(67) atom. The C(65)-C(66) bond length is 1.49 Å. The C(65)-C(67) bond length is 1.39 Å. In the fifty-first C site, C(66) is bonded in a trigonal planar geometry to one C(62), one C(65), and one C(71) atom. The C(66)-C(71) bond length is 1.40 Å. In the fifty-second C site, C(67) is bonded in a single-bond geometry to one C(65) and one H(32) atom. The C(67)-H(32) bond length is 0.93 Å. In the fifty-third C site, C(71) is bonded in a single-bond geometry to one C(66) and one H(36) atom. The C(71)-H(36) bond length is 0.93 Å. In the fifty-fourth C site, C(72) is bonded in a distorted bent 120 degrees geometry to one C(64), one O(25), and one O(26) atom. The C(72)-O(25) bond length is 1.26 Å. The C(72)-O(26) bond length is 1.27 Å. 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(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(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(15) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(27) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(35) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(43) atom. In the twelfth H site, H(24) is bonded in a single-bond geometry to one C(47) atom. In the thirteenth H site, H(25) is bonded in a single-bond geometry to one C(51) atom. In the fourteenth H site, H(26) is bonded in a single-bond geometry to one C(55) atom. In the fifteenth H site, H(30) is bonded in a single-bond geometry to one C(59) atom. In the sixteenth H site, H(31) is bonded in a single-bond geometry to one C(63) atom. In the seventeenth H site, H(32) is bonded in a single-bond geometry to one C(67) atom. In the eighteenth H site, H(36) is bonded in a single-bond geometry to one C(71) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one Zn(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(13) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(13) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(24) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(24) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(25) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(25) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(8) and one C(36) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(36) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(37) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(37) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Zn(8) and one C(48) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(48) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(49) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(49) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Zn(5) and one C(53) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(53) atom. In the twenty-second O site, O(22) is bonded in a tetrahedral geometry to one Zn(5), one Zn(6), one Zn(7), and one Zn(8) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Zn(8) and one C(61) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(61) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(72) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(72) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)c2cccccc1-2. Metal clusters: 4 [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: lcy. The MOF has largest included sphere 6.41 A, density 1.19 g/cm3, surface area 3888.49 m2/g, accessible volume 0.48 cm3/g

KAVTUY_clean

CuPH3(CO)3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a T-shaped geometry to one O(1), one O(4), and one O(7) atom. The Cu(1)-O(1) bond length is 2.44 Å. The Cu(1)-O(4) bond length is 1.94 Å. The Cu(1)-O(7) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(8), and one O(9) atom. The Cu(2)-O(1) bond length is 1.95 Å. The Cu(2)-O(2) bond length is 1.96 Å. The Cu(2)-O(8) bond length is 1.95 Å. The Cu(2)-O(9) bond length is 1.92 Å. In the third Cu site, Cu(3) is bonded in a see-saw-like geometry to one O(3), one O(5), one O(6), and one O(8) atom. The Cu(3)-O(3) bond length is 1.82 Å. The Cu(3)-O(5) bond length is 1.99 Å. The Cu(3)-O(6) bond length is 1.87 Å. The Cu(3)-O(8) bond length is 2.33 Å. There are 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 1.37 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(9) bond length is 1.52 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted water-like geometry to one C(1); one P(1); and two equivalent H(4,5) atoms. The C(7)-P(1) bond length is 1.79 Å. Both C(7)-H(4,5) bond lengths are 0.97 Å. In the eighth C site, C(8) is bonded in a distorted water-like geometry to one C(3), one P(2), one H(6), and one H(7) atom. The C(8)-P(2) bond length is 1.80 Å. The C(8)-H(6) bond length is 0.97 Å. The C(8)-H(7) bond length is 0.97 Å. In the ninth C site, C(9) is bonded in a distorted water-like geometry to one C(5); one P(3); and two equivalent H(8,9) atoms. The C(9)-P(3) bond length is 1.79 Å. Both C(9)-H(8,9) bond lengths are 0.97 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one C(7), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.53 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 in a tetrahedral geometry to one C(8), one O(4), one O(5), and one O(6) atom. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one C(9), one O(7), one O(8), and one O(9) atom. The P(3)-O(7) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.52 Å. There are seven 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(4,5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) 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(8,9) is bonded in a single-bond geometry to one C(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cu(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(3) atom. Linkers: 4 [O]P([O])(=O)Cc1cc(CP([O])([O])=O)cc(CP([O])([O])=O)c1. Metal clusters: 12 [Cu]. The MOF has largest included sphere 5.23 A, density 2.07 g/cm3, surface area 2789.02 m2/g, accessible volume 0.14 cm3/g

JIVFUQ_clean

ZnP2H6(C3O4)2 crystallizes in the monoclinic C2/c space group. Zn(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with four equivalent P(1)CO3 tetrahedra. Both Zn(1)-O(2) bond lengths are 1.96 Å. Both Zn(1)-O(3) bond lengths are 1.91 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one O(4) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.38 Å. The C(1)-O(4) bond length is 1.37 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 P(1) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-P(1) bond length is 1.80 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(3) atom. The C(3)-H(3) bond length is 0.93 Å. P(1) is bonded to one C(2), one O(1), one O(2), and one O(3) atom to form distorted PCO3 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra. 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 1.50 Å. There are three 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 0.82 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 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 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(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one C(1) and one H(2) atom. Linkers: 2 [O]P(=O)(O)c1cc(O)c(P([O])(=O)O)cc1O. Metal clusters: 2 [Zn]. RCSR code: pts. The MOF has largest included sphere 6.23 A, density 1.15 g/cm3, surface area 3769.98 m2/g, accessible volume 0.56 cm3/g

DARJUD_clean

ZnAl7(PO4)8 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2_1 space group. Zn(1) is bonded to one O(23), one O(28), one O(30), and one O(31) atom to form ZnO4 tetrahedra that share a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The Zn(1)-O(23) bond length is 1.77 Å. The Zn(1)-O(28) bond length is 1.74 Å. The Zn(1)-O(30) bond length is 1.75 Å. The Zn(1)-O(31) bond length is 1.72 Å. There are four inequivalent Al sites. In the first Al site, Al(1,5) is bonded to one O(10), one O(13), one O(16), and one O(4) atom to form AlO4 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 Al(1,5)-O(10) bond length is 1.82 Å. The Al(1,5)-O(13) bond length is 1.78 Å. The Al(1,5)-O(16) bond length is 1.83 Å. The Al(1,5)-O(4) bond length is 1.79 Å. In the second Al site, Al(2,6) is bonded to one O(1), one O(11), one O(19), and one O(8) atom to form AlO4 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(6)O4 tetrahedra. The Al(2,6)-O(1) bond length is 1.78 Å. The Al(2,6)-O(11) bond length is 1.79 Å. The Al(2,6)-O(19) bond length is 1.77 Å. The Al(2,6)-O(8) bond length is 1.77 Å. In the third Al site, Al(3,7) is bonded to one O(18), one O(5), one O(6), and one O(9) atom to form AlO4 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(7)O4 tetrahedra. The Al(3,7)-O(18) bond length is 1.78 Å. The Al(3,7)-O(5) bond length is 1.74 Å. The Al(3,7)-O(6) bond length is 1.74 Å. The Al(3,7)-O(9) bond length is 1.77 Å. In the fourth Al site, Al(4) is bonded to one O(12), one O(14), one O(15), 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, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The Al(4)-O(12) bond length is 1.74 Å. The Al(4)-O(14) bond length is 1.75 Å. The Al(4)-O(15) bond length is 1.72 Å. The Al(4)-O(7) bond length is 1.77 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(16), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Al(1,5)O4 tetrahedra; a cornercorner with one Al(2,6)O4 tetrahedra; a cornercorner with one Al(3,7)O4 tetrahedra; and a cornercorner with one Al(4)O4 tetrahedra. The P(1)-O(11) bond length is 1.51 Å. The P(1)-O(14) bond length is 1.50 Å. The P(1)-O(16) bond length is 1.50 Å. The P(1)-O(6) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(1), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Al(1,5)O4 tetrahedra; a cornercorner with one Al(4)O4 tetrahedra; and corners with two equivalent Al(2,6)O4 tetrahedra. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(15) bond length is 1.51 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(10), one O(2), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(1,5)O4 tetrahedra; a cornercorner with one Al(4)O4 tetrahedra; and corners with two equivalent Al(3,7)O4 tetrahedra. The P(3)-O(10) bond length is 1.51 Å. The P(3)-O(2) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(12), one O(13), one O(5), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(1,5)O4 tetrahedra; a cornercorner with one Al(2,6)O4 tetrahedra; a cornercorner with one Al(3,7)O4 tetrahedra; and a cornercorner with one Al(4)O4 tetrahedra. The P(4)-O(12) bond length is 1.51 Å. The P(4)-O(13) bond length is 1.49 Å. The P(4)-O(5) bond length is 1.52 Å. The P(4)-O(8) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(22), one O(27), one O(30), and one O(32) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra; a cornercorner with one Al(1,5)O4 tetrahedra; a cornercorner with one Al(2,6)O4 tetrahedra; and a cornercorner with one Al(3,7)O4 tetrahedra. The P(5)-O(22) bond length is 1.51 Å. The P(5)-O(27) bond length is 1.51 Å. The P(5)-O(30) bond length is 1.50 Å. The P(5)-O(32) bond length is 1.50 Å. In the sixth P site, P(6) is bonded to one O(17), one O(19), one O(20), and one O(31) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra; a cornercorner with one Al(1,5)O4 tetrahedra; and corners with two equivalent Al(2,6)O4 tetrahedra. The P(6)-O(17) bond length is 1.51 Å. The P(6)-O(19) bond length is 1.53 Å. The P(6)-O(20) bond length is 1.51 Å. The P(6)-O(31) bond length is 1.51 Å. In the seventh P site, P(7) is bonded to one O(18), one O(23), one O(25), and one O(26) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra; a cornercorner with one Al(1,5)O4 tetrahedra; and corners with two equivalent Al(3,7)O4 tetrahedra. The P(7)-O(18) bond length is 1.52 Å. The P(7)-O(23) bond length is 1.52 Å. The P(7)-O(25) bond length is 1.52 Å. The P(7)-O(26) bond length is 1.51 Å. In the eighth P site, P(8) is bonded to one O(21), one O(24), one O(28), and one O(29) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra; a cornercorner with one Al(1,5)O4 tetrahedra; a cornercorner with one Al(2,6)O4 tetrahedra; and a cornercorner with one Al(3,7)O4 tetrahedra. The P(8)-O(21) bond length is 1.52 Å. The P(8)-O(24) bond length is 1.51 Å. The P(8)-O(28) bond length is 1.51 Å. The P(8)-O(29) bond length is 1.49 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2,6) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Al(3,7) and one P(3) atom. The O(2)-Al(3,7) bond length is 1.78 Å. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Al(2,6) and one P(2) atom. The O(3)-Al(2,6) bond length is 1.77 Å. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1,5) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(4) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2,6) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(1,5) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(2,6) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Al(1,5) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Al(4) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Al(4) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Al(1,5) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Al(2,6) and one P(6) atom. The O(17)-Al(2,6) bond length is 1.78 Å. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Al(3,7) and one P(7) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Al(2,6) and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Al(1,5) and one P(6) atom. The O(20)-Al(1,5) bond length is 1.79 Å. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(8) atom. The O(21)-Al(3,7) bond length is 1.74 Å. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(5) atom. The O(22)-Al(3,7) bond length is 1.74 Å. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Al(2,6) and one P(8) atom. The O(24)-Al(2,6) bond length is 1.77 Å. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Al(3,7) and one P(7) atom. The O(25)-Al(3,7) bond length is 1.77 Å. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Al(1,5) and one P(7) atom. The O(26)-Al(1,5) bond length is 1.82 Å. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Al(2,6) and one P(5) atom. The O(27)-Al(2,6) bond length is 1.79 Å. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(8) atom. In the twenty-ninth O site, O(29) is bonded in a linear geometry to one Al(1,5) and one P(8) atom. The O(29)-Al(1,5) bond length is 1.78 Å. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(5) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(6) atom. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one Al(1,5) and one P(5) atom. The O(32)-Al(1,5) bond length is 1.83 Å. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 14 [Al] ,2 [Zn]. The MOF has largest included sphere 4.95 A, density 1.78 g/cm3, surface area 2607.00 m2/g, accessible volume 0.27 cm3/g

MESGIB_clean

AgH6(C3N2)2(CH)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure consists of thirty-two 02329_fluka molecules inside a AgH6(C3N2)2 framework. In the AgH6(C3N2)2 framework, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(7) atom. The Ag(1)-N(1) bond length is 2.33 Å. The Ag(1)-N(3) bond length is 2.32 Å. The Ag(1)-N(5) bond length is 2.28 Å. The Ag(1)-N(7) bond length is 2.47 Å. In the second Ag site, Ag(2) is bonded in a distorted rectangular see-saw-like geometry to one N(2), one N(4), one N(6), and one N(8) atom. The Ag(2)-N(2) bond length is 2.36 Å. The Ag(2)-N(4) bond length is 2.39 Å. The Ag(2)-N(6) bond length is 2.36 Å. The Ag(2)-N(8) bond length is 2.25 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-H(1) bond length is 0.95 Å. In the second 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 1.33 Å. The C(5)-H(5) 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 trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(4)-N(1) bond length is 1.32 Å. The C(4)-N(2) bond length is 1.34 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(7) atom. The C(7)-N(4) bond length is 1.31 Å. The C(7)-H(7) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(8) atom. The C(8)-N(3) bond length is 1.32 Å. The C(8)-N(4) bond length is 1.34 Å. The C(8)-H(8) bond length is 0.95 Å. In the seventh C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(9) atom. The C(9)-N(5) bond length is 1.32 Å. The C(9)-H(9) 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(6) and one H(10) atom. The C(10)-N(6) bond length is 1.35 Å. The C(10)-H(10) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(11) atom. The C(11)-N(7) bond length is 1.35 Å. The C(11)-H(11) bond length is 0.95 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(13) atom. The C(13)-N(8) bond length is 1.34 Å. The C(13)-H(13) bond length is 0.95 Å. In the eleventh C site, C(14) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(14) atom. The C(14)-N(7) bond length is 1.34 Å. The C(14)-N(8) bond length is 1.33 Å. The C(14)-H(14) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to two equivalent N(5) and one H(16) atom. Both C(16)-N(5) bond lengths are 1.33 Å. The C(16)-H(16) bond length is 0.95 Å. In the thirteenth C site, C(18) is bonded in a trigonal planar geometry to two equivalent N(6) and one H(18) atom. Both C(18)-N(6) bond lengths are 1.33 Å. The C(18)-H(18) 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 Ag(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(2), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(5), and one C(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(7), and one C(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ag(1), one C(16), and one C(9) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(2), one C(10), and one C(18) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(11), and one C(14) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(13), and one C(14) atom. 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(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(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(13) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. Linkers: 32 c1cncnc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 4.82 A, density 1.24 g/cm3, surface area 4148.16 m2/g, accessible volume 0.40 cm3/g

VATVUK_clean

MnC25H14(NO2)3CH crystallizes in the orthorhombic Pna2_1 space group. The structure consists of four 02329_fluka molecules inside a MnC25H14(NO2)3 framework. In the MnC25H14(NO2)3 framework, Mn(1) is bonded in a distorted octahedral geometry to one N(2), one N(3), one O(1), one O(3), one O(4), and one O(5) atom. The Mn(1)-N(2) bond length is 2.27 Å. The Mn(1)-N(3) bond length is 2.30 Å. The Mn(1)-O(1) bond length is 2.20 Å. The Mn(1)-O(3) bond length is 2.20 Å. The Mn(1)-O(4) bond length is 2.23 Å. The Mn(1)-O(5) bond length is 2.13 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.21 Å. The C(1)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.39 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 C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.51 Å. The C(5)-C(7) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(5), 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 1.50 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(7), and one N(1) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(1) bond length is 1.34 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(14) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(1), and one H(7) atom. The C(13)-N(1) bond length is 1.34 Å. The C(13)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(14)-O(5) bond length is 1.25 Å. The C(14)-O(6) bond length is 1.27 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(2), and one H(8) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-N(2) bond length is 1.33 Å. The C(15)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(9) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(10) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-C(20) bond length is 1.42 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(23), and one N(2) atom. The C(19)-C(23) bond length is 1.45 Å. The C(19)-N(2) bond length is 1.34 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. 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(22) and one H(12) atom. The C(21)-C(22) bond length is 1.45 Å. The C(21)-H(12) bond length is 0.93 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(24) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(24) bond length is 1.38 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(19), one C(22), and one N(3) atom. The C(23)-N(3) bond length is 1.36 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(22) and one H(13) atom. The C(24)-H(13) 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 N(3) and one H(15) atom. The C(26)-N(3) bond length is 1.33 Å. The C(26)-H(15) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(13) and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Mn(1), one C(15), and one C(19) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Mn(1), one C(23), and one C(26) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) and one O(6) atom. The H(1)-O(2) bond length is 0.82 Å. The H(1)-O(6) bond length is 1.70 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(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(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(24) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(1) and one H(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(14) and one H(1) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cc(C(=O)O)ccc2C([O])=O)nc1 ,2 c1cnc2c(c1)ccc1cccnc12. Metal clusters: 4 [Mn]. RCSR code: utp. The MOF has largest included sphere 4.75 A, density 1.36 g/cm3, surface area 3976.29 m2/g, accessible volume 0.30 cm3/g

CUKXAJ_clean

Cd3H4(C5O4)4 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing CdO8 hexagonal bipyramids. All Cd(1)-O(1) bond lengths are 2.27 Å. All Cd(1)-O(2) bond lengths are 2.64 Å. In the second Cd site, Cd(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing CdO6 pentagonal pyramids. Both Cd(2)-O(2) bond lengths are 2.44 Å. Both Cd(2)-O(3) bond lengths are 2.33 Å. Both Cd(2)-O(4) bond lengths are 2.23 Å. There are six inequivalent C sites. In the first C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. Both C(5)-C(2) bond lengths are 1.39 Å. The C(5)-H(1) bond length is 0.93 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to two equivalent C(3) and one H(2) atom. Both C(6)-C(3) bond lengths are 1.40 Å. The C(6)-H(2) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 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 fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.40 Å. In the fifth 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 1.50 Å. In the sixth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(4) bond length is 1.25 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(4) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 12 [Cd]. The MOF has largest included sphere 4.51 A, density 1.86 g/cm3, surface area 2754.47 m2/g, accessible volume 0.25 cm3/g

DEXDER_clean

KRu2CdC4H2O13 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent O(10), and two equivalent O(6) atoms. Both K(1)-H(1) bond lengths are 2.45 Å. Both K(1)-H(2) bond lengths are 2.64 Å. Both K(1)-O(10) bond lengths are 2.71 Å. Both K(1)-O(6) bond lengths are 3.06 Å. In the second K site, K(2) is bonded in a square co-planar geometry to two equivalent O(11) and two equivalent O(5) atoms. Both K(2)-O(11) bond lengths are 2.87 Å. Both K(2)-O(5) bond lengths are 2.85 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted square pyramidal geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Ru(1)-O(3) bond length is 2.02 Å. The Ru(1)-O(4) bond length is 2.03 Å. The Ru(1)-O(5) bond length is 2.01 Å. The Ru(1)-O(6) bond length is 2.03 Å. The Ru(1)-O(7) bond length is 2.27 Å. In the second Ru site, Ru(2) is bonded in a distorted square pyramidal geometry to one O(1), one O(10), one O(11), one O(8), and one O(9) atom. The Ru(2)-O(1) bond length is 2.26 Å. The Ru(2)-O(10) bond length is 2.01 Å. The Ru(2)-O(11) bond length is 2.04 Å. The Ru(2)-O(8) bond length is 2.02 Å. The Ru(2)-O(9) bond length is 2.03 Å. Cd(1) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(2), and two equivalent O(12) atoms. The Cd(1)-O(13) bond length is 2.29 Å. The Cd(1)-O(2) bond length is 2.24 Å. There is one shorter (2.27 Å) and one longer (2.41 Å) Cd(1)-O(12) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The C(1)-O(2) bond length is 1.27 Å. The C(1)-O(3) bond length is 1.28 Å. The C(1)-O(4) bond length is 1.31 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(5) bond length is 1.29 Å. The C(2)-O(6) bond length is 1.30 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(12), one O(8), and one O(9) atom. The C(3)-O(12) bond length is 1.27 Å. The C(3)-O(8) bond length is 1.30 Å. The C(3)-O(9) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(7) atom. The C(4)-O(10) bond length is 1.29 Å. The C(4)-O(11) bond length is 1.30 Å. The C(4)-O(7) bond length is 1.27 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one K(1) and one O(13) atom. The H(1)-O(13) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one K(1) and one O(13) atom. The H(2)-O(13) bond length is 0.85 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ru(2) and one C(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ru(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ru(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one Ru(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one K(1), one Ru(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ru(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ru(2) and one C(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ru(2) and one C(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one K(1), one Ru(2), and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one K(2), one Ru(2), and one C(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one C(3) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Cd(1), one H(1), and one H(2) atom. Linkers: 8 [O]C([O])=O ,2 O. Metal clusters: 2 [K] ,2 [Cd] ,4 [Ru]. The MOF has largest included sphere 4.19 A, density 2.42 g/cm3, surface area 1820.34 m2/g, accessible volume 0.14 cm3/g

QAJJOB01_clean

In2P2O8F crystallizes in the monoclinic P2_1/c space group. There are four inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(10), one O(3), one O(6), and one F(1) atom to form InO4F square pyramids that share a cornercorner with one In(2)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 In(1)-O(1) bond length is 2.11 Å. The In(1)-O(10) bond length is 2.12 Å. The In(1)-O(3) bond length is 2.09 Å. The In(1)-O(6) bond length is 2.13 Å. The In(1)-F(1) bond length is 2.12 Å. In the second In site, In(2) is bonded to one O(11), one O(12), one O(14), one O(8), one F(1), and one F(2) atom to form InO4F2 octahedra that share a cornercorner with one In(1)O4F square pyramid, a cornercorner with one In(3)O4F square pyramid, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The In(2)-O(11) bond length is 2.11 Å. The In(2)-O(12) bond length is 2.11 Å. The In(2)-O(14) bond length is 2.11 Å. The In(2)-O(8) bond length is 2.10 Å. The In(2)-F(1) bond length is 2.11 Å. The In(2)-F(2) bond length is 2.12 Å. In the third In site, In(3) is bonded to one O(13), one O(2), one O(5), one O(9), and one F(2) atom to form InO4F square pyramids that share a cornercorner with one In(2)O4F2 octahedra, 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 corner-sharing octahedral tilt angles are 57°. The In(3)-O(13) bond length is 2.15 Å. The In(3)-O(2) bond length is 2.10 Å. The In(3)-O(5) bond length is 2.09 Å. The In(3)-O(9) bond length is 2.11 Å. The In(3)-F(2) bond length is 2.12 Å. In the fourth In site, In(4) is bonded in a rectangular see-saw-like geometry to one O(15), one O(16), one O(4), and one O(7) atom. The In(4)-O(15) bond length is 2.10 Å. The In(4)-O(16) bond length is 2.07 Å. The In(4)-O(4) bond length is 2.10 Å. The In(4)-O(7) bond length is 2.09 Å. There are four 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 In(3)O4F square pyramid and corners with two equivalent In(1)O4F square pyramids. 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 1.53 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 In(2)O4F2 octahedra, a cornercorner with one In(1)O4F square pyramid, and a cornercorner with one In(3)O4F square pyramid. The corner-sharing octahedral tilt angles are 53°. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 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 corners with two equivalent In(2)O4F2 octahedra, a cornercorner with one In(1)O4F square pyramid, and a cornercorner with one In(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 41-50°. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one In(2)O4F2 octahedra and a cornercorner with one In(3)O4F square pyramid. The corner-sharing octahedral tilt angles are 53°. The P(4)-O(13) bond length is 1.53 Å. The P(4)-O(14) bond length is 1.56 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.51 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one In(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one In(4) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one In(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one In(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one In(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one In(2) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one In(3) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one In(2) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one In(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one In(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 In(1) and one In(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one In(2) and one In(3) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [In]. The MOF has largest included sphere 5.39 A, density 2.56 g/cm3, surface area 1897.51 m2/g, accessible volume 0.15 cm3/g

ELUJAY_clean

Sm2ZnC32H12(NO4)4 crystallizes in the orthorhombic Iba2 space group. Sm(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. The Sm(1)-O(1) bond length is 2.50 Å. The Sm(1)-O(2) bond length is 2.63 Å. The Sm(1)-O(3) bond length is 2.69 Å. The Sm(1)-O(4) bond length is 2.37 Å. The Sm(1)-O(6) bond length is 2.28 Å. The Sm(1)-O(7) bond length is 2.49 Å. The Sm(1)-O(8) bond length is 2.51 Å. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. Both Zn(1)-O(2) bond lengths are 2.13 Å. Both Zn(1)-O(5) bond lengths are 1.96 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(12), one O(1), and one O(2) atom. The C(1)-C(12) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.21 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(4), one C(8), and one H(1) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.43 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(5), one C(7), and one C(9) atom. The C(3)-C(5) bond length is 1.36 Å. The C(3)-C(7) bond length is 1.40 Å. The C(3)-C(9) bond length is 1.54 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(6) bond length is 1.46 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), 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 bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(6)-O(5) bond length is 1.24 Å. The C(6)-O(6) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(3), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.36 Å. 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(2), one C(7), and one N(1) atom. The C(8)-N(1) bond length is 1.43 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.22 Å. The C(9)-O(4) bond length is 1.29 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(10)-C(13) bond length is 1.48 Å. The C(10)-O(7) bond length is 1.27 Å. The C(10)-O(8) bond length is 1.32 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(13), and one H(4) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-C(13) bond length is 1.40 Å. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(15) atom. The C(12)-C(15) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(14) atom. The C(13)-C(14) bond length is 1.42 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(16), and one H(5) atom. The C(14)-C(16) bond length is 1.36 Å. The C(14)-H(5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(12), one C(16), and one H(6) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(14), one C(15), and one N(2) atom. The C(16)-N(2) bond length is 1.41 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(8) and one N(1) atom. The N(1)-N(1) bond length is 1.22 Å. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(16) and one N(2) atom. The N(2)-N(2) bond length is 1.29 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sm(1) and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sm(1), one Zn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Sm(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Sm(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sm(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Sm(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Sm(1) and one C(10) atom. Linkers: 4 [O]C(=O)c1cc([N][N]c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1 ,4 [O]C(=O)c1cc(/N=N/c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Sm]12(O[C]O[Zn]3(O[C]O1)O[C]O[Sm]1(O[C]=O)(O[C]O3)O[C]O1)O[C]O2. The MOF has largest included sphere 4.50 A, density 1.68 g/cm3, surface area 3110.34 m2/g, accessible volume 0.23 cm3/g

HAHCUR_clean

NiC17N3H10O4 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four NiC17N3H10O4 clusters. Ni(1) is bonded in an octahedral geometry to one N(1), one N(3), one O(1), one O(2), one O(3), and one O(4) atom. The Ni(1)-N(1) bond length is 2.04 Å. The Ni(1)-N(3) bond length is 2.06 Å. The Ni(1)-O(1) bond length is 2.16 Å. The Ni(1)-O(2) bond length is 2.11 Å. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.06 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the 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 1.40 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 1.48 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 0.93 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 1.33 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(3) and one N(2) atom. The C(6)-N(2) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(16), one C(7), and one C(9) atom. The C(8)-C(16) bond length is 1.51 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.40 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(11), one C(9), and one N(2) atom. The C(10)-C(11) bond length is 1.47 Å. The C(10)-N(2) bond length is 1.34 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(13)-N(3) bond length is 1.34 Å. The C(13)-H(8) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(14)-N(3) bond length is 1.35 Å. The C(14)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(15) bond length is 1.40 Å. In the fourteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(16)-O(1) bond length is 1.25 Å. The C(16)-O(2) bond length is 1.27 Å. In the fifteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(11) and one H(10) atom. The C(15)-H(10) bond length is 0.93 Å. In the seventeenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to two equivalent O(3) atoms. Both C(18)-O(3) bond lengths are 1.25 Å. In the eighteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to two equivalent O(4) atoms. Both C(17)-O(4) bond lengths are 1.25 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(10) and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(13), and one C(14) 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(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Ni(1) and one C(16) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Ni(1) and one C(16) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(18) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(17) atom. Linkers: 8 [O]C(=O)c1cc(-c2ccncc2)nc(-c2ccncc2)c1 ,6 [O]C(=O)C([O])=O. Metal clusters: 4 [C]1O[Ni]2(O1)OC1=C(O2)O[Ni]2(O[C]O2)O1. The MOF has largest included sphere 7.21 A, density 1.11 g/cm3, surface area 4403.98 m2/g, accessible volume 0.51 cm3/g

XEGKAX_clean

GdC21H6(NO3)6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(15), one O(16), one O(2), one O(25), and one O(4) atom. The Gd(1)-O(1) bond length is 2.45 Å. The Gd(1)-O(13) bond length is 2.38 Å. The Gd(1)-O(15) bond length is 2.48 Å. The Gd(1)-O(16) bond length is 2.46 Å. The Gd(1)-O(2) bond length is 2.65 Å. The Gd(1)-O(25) bond length is 2.41 Å. The Gd(1)-O(4) bond length is 2.32 Å. In the second Gd site, Gd(2) is bonded in a 7-coordinate geometry to one O(14), one O(2), one O(26), one O(27), one O(28), one O(3), and one O(4) atom. The Gd(2)-O(14) bond length is 2.38 Å. The Gd(2)-O(2) bond length is 2.36 Å. The Gd(2)-O(26) bond length is 2.33 Å. The Gd(2)-O(27) bond length is 2.46 Å. The Gd(2)-O(28) bond length is 2.47 Å. The Gd(2)-O(3) bond length is 2.42 Å. The Gd(2)-O(4) bond length is 2.82 Å. There are forty-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 1.50 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.37 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 N(1) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-N(1) bond length is 1.48 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(2) bond length is 1.48 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(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(3) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-N(3) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(3) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-H(3) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-C(14) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one C(12), one C(8), and one N(4) atom. The C(13)-N(4) bond length is 1.46 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.25 Å. The C(14)-O(4) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(13), and one O(14) atom. The C(15)-C(16) bond length is 1.52 Å. The C(15)-O(13) bond length is 1.24 Å. The C(15)-O(14) bond length is 1.27 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(21) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-C(21) bond length is 1.37 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(5) atom. The C(17)-C(18) bond length is 1.36 Å. The C(17)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(5) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-N(5) bond length is 1.47 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 1.51 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one N(6) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-N(6) bond length is 1.49 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(16), one C(20), and one H(6) atom. The C(21)-H(6) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.38 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), and one N(7) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-N(7) bond length is 1.49 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(7) atom. The C(24)-C(25) bond length is 1.35 Å. The C(24)-H(7) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-C(28) bond length is 1.51 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one H(8) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-H(8) 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(22), one C(26), and one N(8) atom. The C(27)-N(8) bond length is 1.47 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(15), and one O(16) atom. The C(28)-O(15) bond length is 1.25 Å. The C(28)-O(16) bond length is 1.24 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(25), and one O(26) atom. The C(29)-C(30) bond length is 1.52 Å. The C(29)-O(25) bond length is 1.23 Å. The C(29)-O(26) bond length is 1.28 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(35) atom. The C(30)-C(31) bond length is 1.37 Å. The C(30)-C(35) bond length is 1.36 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(30), one C(32), and one H(9) atom. The C(31)-C(32) bond length is 1.38 Å. The C(31)-H(9) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one N(9) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-N(9) bond length is 1.50 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-C(36) bond length is 1.50 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(33), one C(35), and one N(10) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-N(10) bond length is 1.46 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(30), one C(34), and one H(10) atom. The C(35)-H(10) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(41) atom. The C(36)-C(37) bond length is 1.37 Å. The C(36)-C(41) bond length is 1.40 Å. In the thirty-seventh C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one N(11) atom. The C(37)-C(38) bond length is 1.38 Å. The C(37)-N(11) bond length is 1.46 Å. In the thirty-eighth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(37), one C(39), and one H(11) atom. The C(38)-C(39) bond length is 1.38 Å. The C(38)-H(11) bond length is 0.93 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(42) atom. The C(39)-C(40) bond length is 1.37 Å. The C(39)-C(42) bond length is 1.51 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(39), one C(41), and one H(12) atom. The C(40)-C(41) bond length is 1.38 Å. The C(40)-H(12) bond length is 0.93 Å. In the forty-first C site, C(41) is bonded in a distorted trigonal planar geometry to one C(36), one C(40), and one N(12) atom. The C(41)-N(12) bond length is 1.48 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(27), and one O(28) atom. The C(42)-O(27) bond length is 1.27 Å. The C(42)-O(28) bond length is 1.26 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(4), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.15 Å. The N(1)-O(6) bond length is 1.15 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(6), one O(7), and one O(8) atom. The N(2)-O(7) bond length is 1.17 Å. The N(2)-O(8) bond length is 1.18 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(9), one O(10), and one O(9) atom. The N(3)-O(10) bond length is 1.19 Å. The N(3)-O(9) bond length is 1.19 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(13), one O(11), and one O(12) atom. The N(4)-O(11) bond length is 1.13 Å. The N(4)-O(12) bond length is 1.20 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(18), one O(17), and one O(18) atom. The N(5)-O(17) bond length is 1.22 Å. The N(5)-O(18) bond length is 1.21 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(20), one O(19), and one O(20) atom. The N(6)-O(19) bond length is 1.21 Å. The N(6)-O(20) bond length is 1.25 Å. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(23), one O(21), and one O(22) atom. The N(7)-O(21) bond length is 1.16 Å. The N(7)-O(22) bond length is 1.19 Å. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(27), one O(23), and one O(24) atom. The N(8)-O(23) bond length is 1.21 Å. The N(8)-O(24) bond length is 1.22 Å. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one C(32), one O(29), and one O(30) atom. The N(9)-O(29) bond length is 1.23 Å. The N(9)-O(30) bond length is 1.22 Å. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one C(34), one O(31), and one O(32) atom. The N(10)-O(31) bond length is 1.11 Å. The N(10)-O(32) bond length is 1.25 Å. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one C(37), one O(33), and one O(34) atom. The N(11)-O(33) bond length is 1.18 Å. The N(11)-O(34) bond length is 1.21 Å. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one C(41), one O(35), and one O(36) atom. The N(12)-O(35) bond length is 1.19 Å. The N(12)-O(36) bond length is 1.22 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(35) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(38) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(40) atom. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Gd(2) and one C(14) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Gd(1), one Gd(2), and one C(14) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one N(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one N(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(4) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Gd(1) and one C(15) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(15) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Gd(1) and one C(28) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Gd(1) and one C(28) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one N(5) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one N(5) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one N(6) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one N(6) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one N(7) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one N(7) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one N(8) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one N(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(29) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(29) atom. In the twenty-seventh O site, O(27) is bonded in a distorted single-bond geometry to one Gd(2) and one C(42) atom. In the twenty-eighth O site, O(28) is bonded in a distorted L-shaped geometry to one Gd(2) and one C(42) atom. In the twenty-ninth O site, O(29) is bonded in a single-bond geometry to one N(9) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one N(9) atom. In the thirty-first O site, O(31) is bonded in a single-bond geometry to one N(10) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one N(10) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one N(11) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one N(11) atom. In the thirty-fifth O site, O(35) is bonded in a single-bond geometry to one N(12) atom. In the thirty-sixth O site, O(36) is bonded in a single-bond geometry to one N(12) atom. Linkers: 12 [O]C(=O)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc(C([O])=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1. Metal clusters: 4 [C]1O[Gd]234(O1)O[C]O[Gd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 7.82 A, density 1.03 g/cm3, surface area 3512.87 m2/g, accessible volume 0.64 cm3/g

SIRZUQ_clean

CdC10H4(NO2)2(CH)4 crystallizes in the trigonal R-3 space group. The structure consists of seventy-two 02329_fluka molecules inside a CdC10H4(NO2)2 framework. In the CdC10H4(NO2)2 framework, Cd(1) is bonded in a 6-coordinate geometry to one N(2), one O(1), one O(2), one O(4), and two equivalent O(3) atoms. The Cd(1)-N(2) bond length is 2.65 Å. The Cd(1)-O(1) bond length is 2.43 Å. The Cd(1)-O(2) bond length is 2.41 Å. The Cd(1)-O(4) bond length is 2.28 Å. There is one shorter (2.24 Å) and one longer (2.42 Å) Cd(1)-O(3) bond length. There are ten inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(6) atom. The C(2)-C(11) bond length is 1.40 Å. The C(2)-C(12) bond length is 1.50 Å. The C(2)-C(6) bond length is 1.39 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(10) and one H(2) atom. The C(3)-C(10) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(4)-C(11) bond length is 1.39 Å. The C(4)-H(8) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(6)-H(1) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(8)-C(14) bond length is 1.39 Å. The C(8)-H(7) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(1), and one O(3) atom. The C(9)-C(14) bond length is 1.50 Å. The C(9)-O(1) bond length is 1.25 Å. The C(9)-O(3) bond length is 1.26 Å. In the seventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(14), one C(3), and one N(2) atom. The C(10)-C(14) bond length is 1.40 Å. The C(10)-N(2) bond length is 1.44 Å. In the eighth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(1) atom. The C(11)-N(1) bond length is 1.43 Å. In the ninth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(4) atom. The C(12)-O(2) bond length is 1.26 Å. The C(12)-O(4) bond length is 1.26 Å. In the tenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(8), and one C(9) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one C(11) and one N(2) atom. The N(1)-N(2) bond length is 1.25 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cd(1), one C(10), and one N(1) atom. There are four 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(3) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(9) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1) and one C(12) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(12) atom. Linkers: 6 [O]C(=O)c1ccccc1[N][N]c1ccccc1C([O])=O. Metal clusters: 6 [Cd]. RCSR code: nbo-a. The MOF has largest included sphere 6.20 A, density 1.65 g/cm3, surface area 3852.38 m2/g, accessible volume 0.25 cm3/g

CUMJEB_clean

CdC4N9H5 crystallizes in the trigonal R-3 space group. Cd(1) is bonded in a distorted octahedral geometry to one N(1), one N(2), one N(4), one N(5), one N(6), and one N(9) atom. The Cd(1)-N(1) bond length is 2.50 Å. The Cd(1)-N(2) bond length is 2.33 Å. The Cd(1)-N(4) bond length is 2.32 Å. The Cd(1)-N(5) bond length is 2.43 Å. The Cd(1)-N(6) bond length is 2.29 Å. The Cd(1)-N(9) bond length is 2.32 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(3); one N(1); and two equivalent H(1,2) atoms. The C(1)-C(3) bond length is 1.50 Å. The C(1)-N(1) bond length is 1.47 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(4); one N(1); and two equivalent H(3,4) atoms. The C(2)-C(4) bond length is 1.49 Å. The C(2)-N(1) bond length is 1.47 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one N(2), and one N(5) atom. The C(3)-N(2) bond length is 1.32 Å. The C(3)-N(5) bond length is 1.33 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one N(6), and one N(9) atom. The C(4)-N(6) bond length is 1.33 Å. The C(4)-N(9) bond length is 1.33 Å. There are nine inequivalent N sites. In the first N site, N(6) is bonded in a 3-coordinate geometry to one Cd(1), one C(4), and one N(7) atom. The N(6)-N(7) bond length is 1.35 Å. In the second N site, N(1) is bonded in a 1-coordinate geometry to one Cd(1), one C(1), one C(2), and one H(5) atom. The N(1)-H(5) bond length is 0.91 Å. In the third N site, N(2) is bonded in a 3-coordinate geometry to one Cd(1), one C(3), and one N(3) atom. The N(2)-N(3) bond length is 1.34 Å. In the fourth N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.30 Å. In the fifth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one N(3), and one N(5) atom. The N(4)-N(5) bond length is 1.35 Å. In the sixth N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. The N(7)-N(8) bond length is 1.31 Å. In the seventh N site, N(8) is bonded in a water-like geometry to one N(7) and one N(9) atom. The N(8)-N(9) bond length is 1.36 Å. In the eighth N site, N(9) is bonded in a 3-coordinate geometry to one Cd(1), one C(4), and one N(8) atom. In the ninth N site, N(5) is bonded in a 3-coordinate geometry to one Cd(1), one C(3), and one N(4) atom. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5) is bonded in a single-bond geometry to one N(1) atom. Linkers: 17 C(NCC1=NN=N[N]1)C1=NN=N[N]1. Metal clusters: 6 [Cd] ,6 [NH][Cd]1[N][N][Cd]([NH])[N][N]1. The MOF has largest included sphere 5.11 A, density 2.01 g/cm3, surface area 3035.44 m2/g, accessible volume 0.19 cm3/g

AVIHOE_clean

TmH3(C3O2)3 crystallizes in the tetragonal P4_122 space group. Tm(1) is bonded in a pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Tm(1)-O(1) bond lengths are 2.26 Å. Both Tm(1)-O(2) bond lengths are 2.25 Å. Both Tm(1)-O(3) bond lengths are 2.26 Å. There are six inequivalent C sites. In the first C site, C(4) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(3) atoms. The C(4)-C(6) bond length is 1.51 Å. Both C(4)-C(3) bond lengths are 1.39 Å. In the second C site, C(5) is bonded in a single-bond geometry to two equivalent C(2) and one H(2) atom. Both C(5)-C(2) bond lengths are 1.38 Å. The C(5)-H(2) bond length is 0.95 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4) and two equivalent O(1) atoms. Both C(6)-O(1) bond lengths are 1.26 Å. In the fourth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(2) bond length is 1.23 Å. The C(1)-O(3) bond length is 1.27 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(5) atom. The C(2)-C(3) bond length is 1.38 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. There are 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(5) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Tm(1) and one C(6) atom. In the second O site, O(2) is bonded in a linear geometry to one Tm(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Tm(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Tm]. The MOF has largest included sphere 6.82 A, density 1.66 g/cm3, surface area 2426.27 m2/g, accessible volume 0.31 cm3/g

DEMLAJ_clean

Cu10C22N39H42 crystallizes in the monoclinic C2/m space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to one N(1), one N(13), one N(18), and one N(19) atom. The Cu(1)-N(1) bond length is 2.04 Å. The Cu(1)-N(13) bond length is 2.02 Å. The Cu(1)-N(18) bond length is 2.08 Å. The Cu(1)-N(19) bond length is 2.02 Å. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one N(3), one N(5), and one N(7) atom. The Cu(2)-N(3) bond length is 2.00 Å. The Cu(2)-N(5) bond length is 1.96 Å. The Cu(2)-N(7) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded in a tetrahedral geometry to one N(11), one N(4), one N(6), and one N(8) atom. The Cu(3)-N(11) bond length is 2.01 Å. The Cu(3)-N(4) bond length is 2.01 Å. The Cu(3)-N(6) bond length is 2.05 Å. The Cu(3)-N(8) bond length is 2.03 Å. In the fourth Cu site, Cu(4) is bonded in a tetrahedral geometry to one N(10), one N(12), one N(14), and one N(17) atom. The Cu(4)-N(10) bond length is 1.98 Å. The Cu(4)-N(12) bond length is 2.06 Å. The Cu(4)-N(14) bond length is 2.01 Å. The Cu(4)-N(17) bond length is 2.05 Å. In the fifth Cu site, Cu(5) is bonded in a trigonal planar geometry to one N(20) and two equivalent N(9) atoms. The Cu(5)-N(20) bond length is 2.03 Å. Both Cu(5)-N(9) bond lengths are 1.97 Å. In the sixth Cu site, Cu(6) is bonded in a distorted tetrahedral geometry to two equivalent N(15) and two equivalent N(16) atoms. Both Cu(6)-N(15) bond lengths are 2.25 Å. Both Cu(6)-N(16) bond lengths are 1.96 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(6), one N(11), and one N(20) atom. The C(1)-C(6) bond length is 1.55 Å. The C(1)-N(11) bond length is 1.33 Å. The C(1)-N(20) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one N(4) atom. The C(2)-C(3) bond length is 1.48 Å. The C(2)-N(1) bond length is 1.34 Å. The C(2)-N(4) bond length is 1.32 Å. In the third C site, C(3) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(1,2,3) atoms. All C(3)-H(1,2,3) bond lengths are 0.96 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(10), and one N(7) atom. The C(4)-C(5) bond length is 1.48 Å. The C(4)-N(10) bond length is 1.34 Å. The C(4)-N(7) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(4); one H(9); and two equivalent H(7,8) atoms. The C(5)-H(9) bond length is 0.96 Å. Both C(5)-H(7,8) bond lengths are 0.96 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(1); one H(10); and two equivalent H(11,12) atoms. The C(6)-H(10) bond length is 0.96 Å. Both C(6)-H(11,12) bond lengths are 0.96 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(16), and one N(19) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-N(16) bond length is 1.33 Å. The C(7)-N(19) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(7) and three equivalent H(19,20,21) atoms. All C(8)-H(19,20,21) bond lengths are 0.96 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10) and two equivalent N(15) atoms. The C(9)-C(10) bond length is 1.50 Å. Both C(9)-N(15) bond lengths are 1.33 Å. In the tenth C site, C(10) is bonded in a 6-coordinate geometry to one C(9), two equivalent H(16), two equivalent H(17), and two equivalent H(18) atoms. Both C(10)-H(16) bond lengths are 0.96 Å. Both C(10)-H(17) bond lengths are 0.96 Å. Both C(10)-H(18) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12) and two equivalent N(5) atoms. The C(11)-C(12) bond length is 1.48 Å. Both C(11)-N(5) bond lengths are 1.33 Å. In the twelfth C site, C(12) is bonded in a 6-coordinate geometry to one C(11), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. Both C(12)-H(4) bond lengths are 0.96 Å. Both C(12)-H(5) bond lengths are 0.96 Å. Both C(12)-H(6) bond lengths are 0.96 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14) and two equivalent N(13) atoms. The C(13)-C(14) bond length is 1.50 Å. Both C(13)-N(13) bond lengths are 1.32 Å. In the fourteenth C site, C(14) is bonded in a 6-coordinate geometry to one C(13), two equivalent H(13), two equivalent H(14), and two equivalent H(15) atoms. Both C(14)-H(13) bond lengths are 0.96 Å. Both C(14)-H(14) bond lengths are 0.96 Å. Both C(14)-H(15) bond lengths are 0.96 Å. There are twenty inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.34 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.31 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one N(2), and one N(4) atom. The N(3)-N(4) bond length is 1.35 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cu(3), one C(2), and one N(3) atom. In the fifth N site, N(11) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(1), and one N(11) atom. The N(11)-N(11) bond length is 1.35 Å. In the sixth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cu(4), one N(12), and one N(13) atom. The N(12)-N(12) bond length is 1.31 Å. The N(12)-N(13) bond length is 1.34 Å. In the seventh N site, N(13) is bonded in a 3-coordinate geometry to one Cu(1), one C(13), and one N(12) atom. In the eighth N site, N(14) is bonded in a trigonal planar geometry to one Cu(4), one N(14), and one N(15) atom. The N(14)-N(14) bond length is 1.31 Å. The N(14)-N(15) bond length is 1.35 Å. In the ninth N site, N(15) is bonded in a distorted trigonal non-coplanar geometry to one Cu(6), one C(9), and one N(14) atom. In the tenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Cu(6), one C(7), and one N(17) atom. The N(16)-N(17) bond length is 1.34 Å. In the eleventh N site, N(17) is bonded in a trigonal planar geometry to one Cu(4), one N(16), and one N(18) atom. The N(17)-N(18) bond length is 1.31 Å. In the twelfth N site, N(18) is bonded in a distorted trigonal planar geometry to one Cu(1), one N(17), and one N(19) atom. The N(18)-N(19) bond length is 1.34 Å. In the thirteenth N site, N(19) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(7), and one N(18) atom. In the fourteenth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(11), and one N(6) atom. The N(5)-N(6) bond length is 1.34 Å. In the fifteenth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one N(5), and one N(6) atom. The N(6)-N(6) bond length is 1.30 Å. In the sixteenth N site, N(7) is bonded in a 3-coordinate geometry to one Cu(2), one C(4), and one N(8) atom. The N(7)-N(8) bond length is 1.35 Å. In the seventeenth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cu(3), one N(7), and one N(9) atom. The N(8)-N(9) bond length is 1.31 Å. In the eighteenth N site, N(20) is bonded in a trigonal planar geometry to one Cu(5) and two equivalent C(1) atoms. In the nineteenth N site, N(9) is bonded in a trigonal planar geometry to one Cu(5), one N(10), and one N(8) atom. The N(9)-N(10) bond length is 1.35 Å. In the twentieth N site, N(10) is bonded in a 3-coordinate geometry to one Cu(4), one C(4), and one N(9) atom. There are fifteen inequivalent H sites. In the first H site, H(1,2,3) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(11,12) is bonded in a single-bond geometry to one C(6) atom. In the ninth H site, H(13) is bonded in a distorted single-bond geometry to one C(14) atom. In the tenth H site, H(14) is bonded in a 2-coordinate geometry to one C(14) and one H(15) atom. The H(14)-H(15) bond length is 0.41 Å. In the eleventh H site, H(15) is bonded in a 2-coordinate geometry to one C(14) and one H(14) atom. In the twelfth H site, H(16) is bonded in a 2-coordinate geometry to one C(10) and one H(17) atom. The H(16)-H(17) bond length is 0.60 Å. In the thirteenth H site, H(17) is bonded in a 2-coordinate geometry to one C(10) and one H(16) atom. In the fourteenth H site, H(18) is bonded in a distorted single-bond geometry to one C(10) atom. In the fifteenth H site, H(19,20,21) is bonded in a single-bond geometry to one C(8) atom. Linkers: 2 CC1=NC(C)=N[N]1 ,1 [CH3].[C]1=N[N]N=N1.[H].[H].[H] ,1 [CH3].[C]1N=NN=N1.[H].[H].[H] ,1 [CH].[C]1=NN=N[N]1.[H].[H][H].[H][H] ,1 [CH].[C]1=NN=N[N]1.[H].[H].[H].[H][H] ,1 C.[C]1N=NN=N1.[H].[H] ,1 C.[C]1=NN=N[N]1.[H][H] ,2 [CH3].[C]1=NN=N[N]1.[H].[H].[H] ,2 CC1=[N]=C(N=N1)C ,24 CC1=NN=N[N]1 ,1 [CH].[C]1=N[N]N=N1.[H].[H].[H].[H][H] ,1 [CH].[C]1N=NN=N1.[H].[H].[H].[H].[H] ,1 C.[C]1=NN=N[N]1.[H].[H] ,1 C.[C]1=N[N]N=N1.[H][H]. Metal clusters: 40 [Cu]. The MOF has largest included sphere 4.83 A, density 1.89 g/cm3, surface area 3499.19 m2/g, accessible volume 0.22 cm3/g

WODFOL_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 2.15 Å. The Co(1)-O(1) bond length is 2.16 Å. The Co(1)-O(2) bond length is 2.07 Å. The Co(1)-O(3) bond length is 2.16 Å. The Co(1)-O(4) bond length is 2.03 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 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a 2-coordinate geometry to one N(1) and one H(3) atom. The C(2)-N(1) bond length is 1.48 Å. The C(2)-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 1.21 Å. The C(4)-O(4) bond length is 1.24 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(5)-N(2) bond length is 1.39 Å. The C(5)-H(6) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(7) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(7) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(8) atom. The C(7)-C(7) bond length is 1.52 Å. The C(7)-C(8) bond length is 1.39 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(8) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(8) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one H(9) atom. The C(9)-N(2) bond length is 1.39 Å. The C(9)-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 2-coordinate geometry to one Co(1); one C(2); and two equivalent H(1,2) atoms. Both N(1)-H(1,2) 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(5), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(9) 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 bent 120 degrees geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted 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 ,2 [c]1cc(-c2ccncc2)ccn1. Metal clusters: 4 [Co]. RCSR code: hcb. The MOF has largest included sphere 4.42 A, density 1.51 g/cm3, surface area 3531.22 m2/g, accessible volume 0.19 cm3/g

LOPZAS_clean

Rb3Co2H186(C25O4)6 crystallizes in the cubic I2_13 space group. Rb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Rb(1)-O(1) bond lengths are 2.74 Å. Both Rb(1)-O(2) bond lengths are 2.76 Å. Co(1) is bonded in a distorted T-shaped geometry to three equivalent O(4) atoms. All Co(1)-O(4) bond lengths are 2.04 Å. There are twenty-five inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(16), one C(2), and one C(8) atom. The C(5)-C(16) bond length is 1.52 Å. The C(5)-C(2) bond length is 1.33 Å. The C(5)-C(8) bond length is 1.39 Å. In the second C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one H(2), one H(3), and one O(1) atom. The C(6)-H(2) bond length is 0.97 Å. The C(6)-H(3) bond length is 0.97 Å. The C(6)-O(1) bond length is 1.38 Å. In the third C site, C(7) is bonded in a tetrahedral geometry to one C(10), one C(19), one C(20), and one C(23) atom. The C(7)-C(10) bond length is 1.52 Å. The C(7)-C(19) bond length is 1.59 Å. The C(7)-C(20) bond length is 1.59 Å. The C(7)-C(23) bond length is 1.43 Å. In the fourth C site, C(8) is bonded in a distorted single-bond geometry to one C(14), one C(5), and one H(4) atom. The C(8)-C(14) bond length is 1.44 Å. The C(8)-H(4) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(2) atom. The C(9)-C(15) bond length is 1.41 Å. The C(9)-C(18) bond length is 1.44 Å. The C(9)-C(2) bond length is 1.37 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(7) atom. The C(10)-C(12) bond length is 1.31 Å. The C(10)-C(3) bond length is 1.40 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(16), one C(3), and one C(4) atom. The C(11)-C(16) bond length is 1.57 Å. The C(11)-C(3) bond length is 1.31 Å. The C(11)-C(4) bond length is 1.41 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(1), one C(10), and one H(5) atom. The C(12)-C(1) bond length is 1.42 Å. The C(12)-H(5) bond length is 0.98 Å. In the ninth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. The C(13)-O(2) bond length is 1.19 Å. The C(13)-O(4) bond length is 1.34 Å. In the tenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(24), and one C(8) atom. The C(14)-C(15) bond length is 1.29 Å. The C(14)-C(24) bond length is 1.57 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(9), and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a water-like geometry to one C(11), one C(5), one H(7), and one H(8) atom. The C(16)-H(7) bond length is 0.97 Å. The C(16)-H(8) bond length is 0.97 Å. In the thirteenth C site, C(17) is bonded in a trigonal non-coplanar geometry to one C(24); one H(10); one H(11); and one H(9,20,22) atom. The C(17)-C(24) bond length is 1.64 Å. The C(17)-H(10) bond length is 0.96 Å. The C(17)-H(11) bond length is 0.96 Å. The C(17)-H(9,20,22) bond length is 0.96 Å. In the fourteenth C site, C(18) is bonded in a water-like geometry to one C(1), one C(9), one H(12), and one H(13) atom. The C(18)-C(1) bond length is 1.53 Å. The C(18)-H(12) bond length is 0.97 Å. The C(18)-H(13) bond length is 0.97 Å. In the fifteenth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(7); one H(16); and two equivalent H(14,15) atoms. The C(19)-H(16) bond length is 0.96 Å. Both C(19)-H(14,15) bond lengths are 0.96 Å. In the sixteenth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(7); one H(18); and two equivalent H(17,19) atoms. The C(20)-H(18) bond length is 0.96 Å. Both C(20)-H(17,19) bond lengths are 0.96 Å. In the seventeenth C site, C(21) is bonded in a trigonal non-coplanar geometry to one C(24); one H(21); and two equivalent H(9,20,22) atoms. The C(21)-C(24) bond length is 1.48 Å. The C(21)-H(21) bond length is 0.96 Å. Both C(21)-H(9,20,22) bond lengths are 0.96 Å. In the eighteenth C site, C(22) is bonded in a trigonal non-coplanar geometry to one C(24), one H(23), one H(24), and one H(25) atom. The C(22)-C(24) bond length is 1.44 Å. The C(22)-H(23) bond length is 0.96 Å. The C(22)-H(24) bond length is 0.96 Å. The C(22)-H(25) bond length is 0.96 Å. In the nineteenth C site, C(25) is bonded in a tetrahedral geometry to one H(29), one H(30), one H(31), and one O(3) atom. The C(25)-H(29) bond length is 0.96 Å. The C(25)-H(30) bond length is 0.96 Å. The C(25)-H(31) bond length is 0.96 Å. The C(25)-O(3) bond length is 1.25 Å. In the twentieth C site, C(23) is bonded in a trigonal non-coplanar geometry to one C(7), one H(26), one H(27), and one H(28) atom. The C(23)-H(26) bond length is 0.96 Å. The C(23)-H(27) bond length is 0.96 Å. The C(23)-H(28) bond length is 0.96 Å. In the twenty-first C site, C(24) is bonded in a tetrahedral geometry to one C(14), one C(17), one C(21), and one C(22) atom. In the twenty-second C site, C(1) is bonded in a trigonal planar geometry to one C(12), one C(18), and one C(4) atom. The C(1)-C(4) bond length is 1.42 Å. In the twenty-third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(5), one C(9), and one O(1) atom. The C(2)-O(1) bond length is 1.41 Å. In the twenty-fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(10), one C(11), and one H(1) atom. The C(3)-H(1) bond length is 0.98 Å. In the twenty-fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(1), one C(11), and one O(3) atom. The C(4)-O(3) bond length is 1.37 Å. There are twenty-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(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9,20,22) is bonded in a single-bond geometry to one C(17) 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(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(14,15) is bonded in a single-bond geometry to one C(19) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(17,19) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the eighteenth H site, H(21) is bonded in a 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(22) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(22) 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 single-bond geometry to one C(23) atom. In the twenty-third H site, H(27) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fourth H site, H(28) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fifth H site, H(29) is bonded in a single-bond geometry to one C(25) atom. In the twenty-sixth H site, H(30) is bonded in a single-bond geometry to one C(25) atom. In the twenty-seventh H site, H(31) is bonded in a single-bond geometry to one C(25) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Rb(1), one C(2), and one C(6) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(1) and one C(13) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one C(25) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(13) atom. Linkers: 12 COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC([O])=O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCC([O])=O)C2. Metal clusters: 12 [Rb] ,8 [Co]. The MOF has largest included sphere 6.32 A, density 0.92 g/cm3, surface area 5252.11 m2/g, accessible volume 0.56 cm3/g

LIFSEA_clean

(C3H2)4(C4H5)2Cd3C30N9H24O6F is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules; eight isobutylene molecules; and four Cd3C30N9H24O6F clusters. In each Cd3C30N9H24O6F cluster, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(1), one N(3), one N(4), one O(2), one O(3), and one F(1) atom to form corner-sharing CdN3O2F octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Cd(1)-N(1) bond length is 2.38 Å. The Cd(1)-N(3) bond length is 2.35 Å. The Cd(1)-N(4) bond length is 2.34 Å. The Cd(1)-O(2) bond length is 2.25 Å. The Cd(1)-O(3) bond length is 2.25 Å. The Cd(1)-F(1) bond length is 2.35 Å. In the second Cd site, Cd(2) is bonded to one N(5), two equivalent N(2), two equivalent O(1), and one F(1) atom to form corner-sharing CdN3O2F octahedra. The corner-sharing octahedral tilt angles are 63°. The Cd(2)-N(5) bond length is 2.39 Å. Both Cd(2)-N(2) bond lengths are 2.37 Å. Both Cd(2)-O(1) bond lengths are 2.24 Å. The Cd(2)-F(1) bond length is 2.29 Å. There are sixteen inequivalent C sites. In the first C site, C(25) is bonded in a bent 120 degrees geometry to one C(26) and two equivalent O(3) atoms. The C(25)-C(26) bond length is 1.51 Å. Both C(25)-O(3) bond lengths are 1.24 Å. In the second C site, C(26) is bonded in a trigonal planar geometry to one C(25) and two equivalent C(7) atoms. Both C(26)-C(7) bond lengths are 1.38 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(4) bond length is 1.38 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1,2) atom. The C(3)-H(1,2) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(1,2) atom. The C(4)-H(1,2) bond length is 0.93 Å. In the seventh C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(3) bond length is 0.93 Å. In the eighth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(6)-N(1) bond length is 1.33 Å. The C(6)-H(4) bond length is 0.93 Å. In the ninth C site, C(7) is bonded in a single-bond geometry to one C(26) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the tenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(6) atom. The C(8)-N(5) bond length is 1.34 Å. The C(8)-H(6) bond length is 0.93 Å. In the eleventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the twelfth 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 1.34 Å. The C(9)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(17)-N(3) bond length is 1.33 Å. The C(17)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(18)-N(3) bond length is 1.34 Å. The C(18)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(15) atom. The C(19)-N(4) bond length is 1.33 Å. The C(19)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(20)-N(4) bond length is 1.34 Å. The C(20)-H(16) bond length is 0.93 Å. There are five inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one Cd(2) and two equivalent C(8) atoms. In the second N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(5), and one C(6) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Cd(2), one C(10), and one C(9) atom. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(17), and one C(18) atom. In the fifth N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(19), and one C(20) atom. There are eleven inequivalent H sites. In the first H site, H(1,2) 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(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(7) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(9) 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(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(15) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(20) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cd(2) and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(25) atom. F(1) is bonded in a trigonal planar geometry to one Cd(2) and two equivalent Cd(1) atoms. Linkers: 8 c1cc(-c2ccncc2)ccn1 ,12 [O]C(=O)c1ccncc1. Metal clusters: 12 [Cd]. The MOF has largest included sphere 5.52 A, density 1.30 g/cm3, surface area 4341.83 m2/g, accessible volume 0.35 cm3/g

MECWIB_clean

ZnH8(C2N)4(CH3)2 crystallizes in the cubic Ia-3d space group. The structure consists of ninety-six 02329_fluka molecules inside a ZnH8(C2N)4 framework. In the ZnH8(C2N)4 framework, Zn(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Zn(1)-N(1) bond lengths are 2.02 Å. Both Zn(1)-N(2) bond lengths are 2.00 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.38 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 N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one N(2) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(2) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a water-like geometry to one C(3) and two equivalent H(3,4) atoms. Both C(4)-H(3,4) bond lengths are 0.97 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(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. Linkers: 44 CCC1=NC=C[N]1 ,4 CCC1=N[CH]C=N1. Metal clusters: 24 [Zn]. The MOF has largest included sphere 7.69 A, density 1.09 g/cm3, surface area 4586.87 m2/g, accessible volume 0.55 cm3/g

SOYYEL_clean

Fe4O(PO4)4 crystallizes in the monoclinic C2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(22), one O(24), one O(25), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, a cornercorner with one Fe(2)O5 trigonal bipyramid, an edgeedge with one P(3)O4 tetrahedra, and an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(1)-O(10) bond length is 2.16 Å. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-O(22) bond length is 1.98 Å. The Fe(1)-O(24) bond length is 2.01 Å. The Fe(1)-O(25) bond length is 1.99 Å. The Fe(1)-O(9) bond length is 2.16 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(13), one O(21), one O(25), and one O(4) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and a cornercorner with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. The Fe(2)-O(1) bond length is 1.93 Å. The Fe(2)-O(13) bond length is 1.98 Å. The Fe(2)-O(21) bond length is 1.93 Å. The Fe(2)-O(25) bond length is 1.90 Å. The Fe(2)-O(4) bond length is 2.02 Å. In the third Fe site, Fe(3) is bonded to one O(14), one O(17), one O(26), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Fe(3)O5 trigonal bipyramid, and corners with two equivalent Fe(5)O5 trigonal bipyramids. The Fe(3)-O(14) bond length is 2.03 Å. The Fe(3)-O(17) bond length is 1.89 Å. The Fe(3)-O(26) bond length is 1.95 Å. The Fe(3)-O(5) bond length is 1.94 Å. The Fe(3)-O(6) bond length is 1.90 Å. In the fourth Fe site, Fe(4) is bonded to one O(15), one O(23), one O(25), one O(7), and one O(9) atom to form FeO5 trigonal bipyramids 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, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O6 octahedra. The Fe(4)-O(15) bond length is 1.97 Å. The Fe(4)-O(23) bond length is 2.01 Å. The Fe(4)-O(25) bond length is 2.18 Å. The Fe(4)-O(7) bond length is 2.05 Å. The Fe(4)-O(9) bond length is 2.08 Å. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(18), one O(20), one O(26), and one O(8) atom to form FeO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, a cornercorner with one Fe(5)O5 trigonal bipyramid, and corners with two equivalent Fe(3)O5 trigonal bipyramids. The Fe(5)-O(12) bond length is 2.13 Å. The Fe(5)-O(18) bond length is 1.98 Å. The Fe(5)-O(20) bond length is 2.02 Å. The Fe(5)-O(26) bond length is 2.39 Å. The Fe(5)-O(8) bond length is 2.02 Å. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(19), one O(25), and one O(3) atom. The Fe(6)-O(10) bond length is 2.11 Å. The Fe(6)-O(16) bond length is 2.01 Å. The Fe(6)-O(19) bond length is 2.04 Å. The Fe(6)-O(25) bond length is 2.27 Å. The Fe(6)-O(3) bond length is 2.07 Å. There are six 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 Fe(1)O6 octahedra and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(4)O5 trigonal bipyramid, a cornercorner with one Fe(5)O5 trigonal bipyramid, and corners with two equivalent Fe(3)O5 trigonal bipyramids. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.50 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 a cornercorner with one Fe(4)O5 trigonal bipyramid, a cornercorner with one Fe(5)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O6 octahedra. The P(3)-O(10) bond length is 1.58 Å. The P(3)-O(11) bond length is 1.50 Å. The P(3)-O(12) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.59 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O5 trigonal bipyramid, a cornercorner with one Fe(3)O5 trigonal bipyramid, and a cornercorner with one Fe(4)O5 trigonal bipyramid. The P(4)-O(13) bond length is 1.56 Å. The P(4)-O(14) bond length is 1.51 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Fe(3)O5 trigonal bipyramid and corners with two equivalent Fe(5)O5 trigonal bipyramids. The P(5)-O(17) bond length is 1.56 Å. The P(5)-O(18) bond length is 1.54 Å. The P(5)-O(19) bond length is 1.51 Å. The P(5)-O(20) bond length is 1.53 Å. In the sixth P site, P(6) is bonded to one O(21), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one Fe(2)O5 trigonal bipyramid, and a cornercorner with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-55°. The P(6)-O(21) bond length is 1.57 Å. The P(6)-O(22) bond length is 1.56 Å. The P(6)-O(23) bond length is 1.47 Å. The P(6)-O(24) bond length is 1.52 Å. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(6) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(5) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(6), and one P(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Fe(6) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Fe(5) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Fe(6) and one P(5) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Fe(5) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a distorted tetrahedral geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the twenty-sixth O site, O(26) is bonded in a tetrahedral geometry to two equivalent Fe(3) and two equivalent Fe(5) atoms. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 24 [Fe]. The MOF has largest included sphere 4.15 A, density 2.09 g/cm3, surface area 2088.45 m2/g, accessible volume 0.23 cm3/g

LEYPAI_clean

Eu(CO2)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to one O(1), one O(16), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Eu(1)-O(1) bond length is 2.51 Å. The Eu(1)-O(16) bond length is 2.44 Å. The Eu(1)-O(2) bond length is 2.42 Å. The Eu(1)-O(3) bond length is 2.54 Å. The Eu(1)-O(4) bond length is 2.47 Å. The Eu(1)-O(5) bond length is 2.50 Å. The Eu(1)-O(6) bond length is 2.47 Å. The Eu(1)-O(7) bond length is 2.50 Å. In the second Eu site, Eu(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(8), and one O(9) atom. The Eu(2)-O(10) bond length is 2.42 Å. The Eu(2)-O(11) bond length is 2.50 Å. The Eu(2)-O(12) bond length is 2.48 Å. The Eu(2)-O(13) bond length is 2.48 Å. The Eu(2)-O(14) bond length is 2.48 Å. The Eu(2)-O(15) bond length is 2.51 Å. The Eu(2)-O(8) bond length is 2.46 Å. The Eu(2)-O(9) bond length is 2.50 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(14) and one O(2) atom. The C(1)-O(14) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a 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 1.26 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(8) atom. The C(3)-O(6) bond length is 1.27 Å. The C(3)-O(8) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(9) atom. The C(4)-O(7) bond length is 1.25 Å. The C(4)-O(9) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(5) atom. The C(5)-O(10) bond length is 1.25 Å. The C(5)-O(5) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(16) atom. The C(6)-O(11) bond length is 1.25 Å. The C(6)-O(16) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(15) atom. The C(7)-O(1) bond length is 1.26 Å. The C(7)-O(15) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(12) and one O(13) atom. The C(8)-O(12) bond length is 1.26 Å. The C(8)-O(13) bond length is 1.26 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Eu(2) and one C(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Eu(2) and one C(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Eu(2) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Eu(2) and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Eu(2) and one C(8) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Eu(2) and one C(8) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Eu(2) and one C(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Eu(2) and one C(7) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(6) atom. Linkers: 14 [O]C(=O)C([O])=O. Metal clusters: 8 [Eu]. The MOF has largest included sphere 5.74 A, density 1.67 g/cm3, surface area 2348.79 m2/g, accessible volume 0.29 cm3/g

UMOBEF05_clean

CuC21H13O5 crystallizes in the trigonal R-3m space group. 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 1.96 Å. There are twelve inequivalent C sites. In the first 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(4) bond length is 1.37 Å. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.49 Å. In the second 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 1.39 Å. The C(6)-H(3) bond length is 0.95 Å. In the third 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)-C(2) bond length is 1.36 Å. The C(7)-H(4) bond length is 0.95 Å. In the fourth 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(11) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.38 Å. In the fifth 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 1.40 Å. The C(9)-H(5) bond length is 0.95 Å. In the sixth 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 1.47 Å. In the seventh C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. The C(11)-O(3) bond length is 1.37 Å. In the eighth C site, C(12) is bonded in a tetrahedral geometry to one H(7), two equivalent H(6), and one O(3) atom. The C(12)-H(7) bond length is 0.98 Å. Both C(12)-H(6) bond lengths are 0.98 Å. The C(12)-O(3) bond length is 1.46 Å. In the ninth 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 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the tenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.36 Å. In the eleventh C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the twelfth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 9 COc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OC)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 9.83 A, density 0.70 g/cm3, surface area 4364.78 m2/g, accessible volume 0.91 cm3/g

GULBAR_clean

ZnC7H6(N3O)2 crystallizes in the monoclinic C2/c space group. The structure consists of a ZnC7H6(N3O)2 framework. Zn(1) is bonded in a tetrahedral geometry to one N(2), one N(5), one N(6), and one O(1) atom. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-N(5) bond length is 1.98 Å. The Zn(1)-N(6) bond length is 2.04 Å. The Zn(1)-O(1) bond length is 1.95 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 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(6) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.38 Å. In the third C site, C(3) is bonded in a 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 N(6), and one H(2) atom. The C(4)-N(6) bond length is 1.35 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(3) atom. The C(5)-N(6) bond length is 1.34 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(5) atom. The C(7)-N(1) bond length is 1.36 Å. The C(7)-N(2) bond length is 1.34 Å. The C(7)-N(5) bond length is 1.34 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(7), one H(5), and one H(6) atom. The N(1)-H(5) bond length is 0.76 Å. The N(1)-H(6) bond length is 0.90 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Zn(1), one C(7), and one N(3) atom. The N(2)-N(3) bond length is 1.37 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.28 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(3) and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(1), one C(7), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(4), and one C(5) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(1) 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(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. Linkers: 8 [O]C(=O)c1ccncc1 ,8 NC1=NN=N[N]1. Metal clusters: 8 O=[C]O[Zn]. The MOF has largest included sphere 4.45 A, density 1.45 g/cm3, surface area 4086.33 m2/g, accessible volume 0.30 cm3/g

WUTBIW_clean

Nd2Cu3C24H30(NO4)6 crystallizes in the trigonal P-3c1 space group. Nd(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All Nd(1)-O(1) bond lengths are 2.74 Å. All Nd(1)-O(2) bond lengths are 2.46 Å. All Nd(1)-O(4) bond lengths are 2.40 Å. Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent O(2), and two equivalent O(3) atoms. Both Cu(1)-N(1) bond lengths are 2.01 Å. Both Cu(1)-O(2) bond lengths are 2.38 Å. Both Cu(1)-O(3) bond lengths are 1.95 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 1.24 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1), one H(1), and one H(2) atom. The C(2)-N(1) bond length is 1.48 Å. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.97 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(1), one H(4), and one H(5) atom. The C(3)-N(1) bond length is 1.47 Å. The C(3)-H(4) bond length is 0.97 Å. The C(3)-H(5) bond length is 0.97 Å. In the fourth 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 1.25 Å. N(1) is bonded to one Cu(1), one C(2), one C(3), and one H(3) atom to form distorted corner-sharing NCuHC2 tetrahedra. The N(1)-H(3) bond length is 0.91 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(2) 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(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Nd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nd(1) and one C(4) atom. Linkers: 12 [O]C(=O)CNCC([O])=O. Metal clusters: 4 [Nd] ,6 [Cu]. The MOF has largest included sphere 7.27 A, density 1.84 g/cm3, surface area 2922.00 m2/g, accessible volume 0.22 cm3/g

AQOLEZ_clean

Co12C88N80H72Cl3 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent N(1) and one Cl(1) atom to form corner-sharing CoN4Cl square pyramids. All Co(1)-N(1) bond lengths are 1.98 Å. The Co(1)-Cl(1) bond length is 2.45 Å. In the second Co site, Co(2) is bonded to four equivalent N(3) and one Cl(1) atom to form corner-sharing CoN4Cl square pyramids. All Co(2)-N(3) bond lengths are 1.98 Å. The Co(2)-Cl(1) bond length is 2.45 Å. In the third Co site, Co(3) is bonded to four equivalent N(5) and one Cl(2) atom to form corner-sharing CoN4Cl square pyramids. All Co(3)-N(5) bond lengths are 1.98 Å. The Co(3)-Cl(2) bond length is 2.45 Å. There are seven inequivalent C sites. In the first C site, C(6) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(4,5) atom. Both C(6)-C(2) bond lengths are 1.39 Å. The C(6)-H(4,5) bond length is 0.95 Å. In the second C site, C(7) is bonded in a distorted single-bond geometry to one C(2); one C(4); and one H(4,5) atom. The C(7)-C(2) bond length is 1.39 Å. The C(7)-C(4) bond length is 1.39 Å. The C(7)-H(4,5) bond length is 0.95 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 1.32 Å. The C(1)-H(1) bond length is 0.95 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(7) atom. The C(2)-C(3) bond length is 1.48 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one N(2) atom. The C(3)-N(2) bond length is 1.37 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(7) atoms. The C(4)-C(5) bond length is 1.48 Å. In the seventh C site, C(5) is bonded in a distorted water-like geometry to one C(4) and two equivalent N(4) atoms. Both C(5)-N(4) bond lengths are 1.37 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one N(3) atom. The N(1)-N(3) bond length is 1.36 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one C(3), one N(3), and one H(2) atom. The N(2)-N(3) bond length is 1.32 Å. The N(2)-H(2) bond length is 0.95 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Co(2), one N(1), and one N(2) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(5), one N(5), and one H(3) atom. The N(4)-N(5) bond length is 1.32 Å. The N(4)-H(3) bond length is 0.95 Å. In the fifth N site, N(5) is bonded in a distorted single-bond geometry to one Co(3), one N(4), and one N(5) atom. The N(5)-N(5) bond length is 1.36 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(4) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a square co-planar geometry to two equivalent Co(1) and two equivalent Co(2) atoms. In the second Cl site, Cl(2) is bonded in a square co-planar geometry to four equivalent Co(3) atoms. Linkers: 8 c1c([C]2NN=NN2)cc(-c2cnn[nH]2)cc1-c1cnn[nH]1. Metal clusters: 3 Cl[Co]123N=N[Co@]4(=N[N][Co@@]5(=NN=[Co@@](N=N5)(N=N1)N=N2)N=N4)N=N3. The MOF has largest included sphere 15.57 A, density 0.78 g/cm3, surface area 3533.36 m2/g, accessible volume 0.86 cm3/g

UCEXIK_clean

HoH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one HoH6(C2O)6 cluster. There are three inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. The Ho(1)-O(1) bond length is 2.35 Å. The Ho(1)-O(2) bond length is 2.32 Å. The Ho(1)-O(4) bond length is 2.42 Å. The Ho(1)-O(5) bond length is 2.24 Å. The Ho(1)-O(6) bond length is 2.27 Å. There is one shorter (2.34 Å) and one longer (2.52 Å) Ho(1)-O(3) bond length. In the second Ho site, Ho(2) is bonded in a distorted pentagonal planar geometry to one O(10), one O(11), one O(7), one O(8), and one O(9) atom. The Ho(2)-O(10) bond length is 2.30 Å. The Ho(2)-O(11) bond length is 2.31 Å. The Ho(2)-O(7) bond length is 2.37 Å. The Ho(2)-O(8) bond length is 2.27 Å. The Ho(2)-O(9) bond length is 2.31 Å. In the third Ho site, Ho(3) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(15), one O(16), one O(17), and one O(18) atom. The Ho(3)-O(12) bond length is 2.34 Å. The Ho(3)-O(13) bond length is 2.26 Å. The Ho(3)-O(14) bond length is 2.44 Å. The Ho(3)-O(15) bond length is 2.47 Å. The Ho(3)-O(16) bond length is 2.45 Å. The Ho(3)-O(17) bond length is 2.47 Å. The Ho(3)-O(18) bond length is 2.26 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.27 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(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) 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) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(16), one O(3), and one O(4) atom. The C(5)-C(16) bond length is 1.49 Å. The C(5)-O(3) bond length is 1.27 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(6), and one O(8) atom. The C(6)-C(7) bond length is 1.53 Å. The C(6)-O(6) bond length is 1.28 Å. The C(6)-O(8) bond length is 1.23 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(7)-C(10) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.36 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(7) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(19) and one H(4) atom. The C(9)-C(19) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(19) and one H(6) atom. The C(11)-C(19) bond length is 1.35 Å. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(9) atom. The C(12)-C(13) bond length is 1.52 Å. The C(12)-O(5) bond length is 1.23 Å. The C(12)-O(9) bond length is 1.25 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 1.37 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) and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(16) and one H(8,9) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(8,9) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(5) atom. The C(16)-C(17) bond length is 1.38 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(8,9) atom. The C(17)-H(8,9) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a single-bond geometry to one C(13) and one H(10) atom. The C(18)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(11), one C(20), and one C(9) atom. The C(19)-C(20) bond length is 1.53 Å. In the twentieth C site, C(20) is bonded in a bent 120 degrees geometry to one C(19), one O(10), and one O(18) atom. The C(20)-O(10) bond length is 1.27 Å. The C(20)-O(18) bond length is 1.25 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(13), and one O(7) atom. The C(21)-C(22) bond length is 1.51 Å. The C(21)-O(13) bond length is 1.27 Å. The C(21)-O(7) bond length is 1.24 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(26), and one C(27) atom. The C(22)-C(26) bond length is 1.38 Å. The C(22)-C(27) bond length is 1.37 Å. In the twenty-third C site, C(23) is bonded in a bent 120 degrees geometry to one C(24), one O(11), and one O(12) atom. The C(23)-C(24) bond length is 1.48 Å. The C(23)-O(11) bond length is 1.28 Å. The C(23)-O(12) bond length is 1.24 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 1.38 Å. In the twenty-fifth C site, C(25) is bonded in a single-bond geometry to one C(24) and one H(11) atom. The C(25)-H(11) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(22) and one H(12) atom. The C(26)-H(12) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(22) and one H(13) atom. The C(27)-H(13) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(24) and one H(14) atom. The C(28)-H(14) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a bent 120 degrees geometry to one C(30), one O(14), and one O(15) atom. The C(29)-C(30) bond length is 1.52 Å. The C(29)-O(14) bond length is 1.24 Å. The C(29)-O(15) bond length is 1.24 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(32) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-C(32) bond length is 1.40 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(15) atom. The C(31)-H(15) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(30) and one H(16) atom. The C(32)-H(16) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a bent 120 degrees geometry to one C(34), one O(16), and one O(17) atom. The C(33)-C(34) bond length is 1.49 Å. The C(33)-O(16) bond length is 1.25 Å. The C(33)-O(17) bond length is 1.27 Å. In the thirty-fourth 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 1.37 Å. The C(34)-C(36) bond length is 1.42 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(17) atom. The C(35)-H(17) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(34) and one H(18) atom. The C(36)-H(18) bond length is 0.93 Å. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(8,9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(27) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(35) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(36) atom. There are eighteen inequivalent O sites. In the first O site, O(15) is bonded in a distorted L-shaped geometry to one Ho(3) and one C(29) atom. In the second O site, O(16) is bonded in a distorted single-bond geometry to one Ho(3) and one C(33) atom. In the third O site, O(17) is bonded in a distorted single-bond geometry to one Ho(3) and one C(33) atom. In the fourth O site, O(18) is bonded in a bent 150 degrees geometry to one Ho(3) and one C(20) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Ho(1) and one C(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one C(1) atom. In the seventh O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ho(1) and one C(5) atom. In the eighth O site, O(4) is bonded in a distorted L-shaped geometry to one Ho(1) and one C(5) atom. In the ninth O site, O(5) is bonded in a bent 150 degrees geometry to one Ho(1) and one C(12) atom. In the tenth O site, O(6) is bonded in a bent 150 degrees geometry to one Ho(1) and one C(6) atom. In the eleventh O site, O(7) is bonded in a 2-coordinate geometry to one Ho(2) and one C(21) atom. In the twelfth O site, O(8) is bonded in a bent 150 degrees geometry to one Ho(2) and one C(6) atom. In the thirteenth O site, O(9) is bonded in a 2-coordinate geometry to one Ho(2) and one C(12) atom. In the fourteenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ho(2) and one C(20) atom. In the fifteenth O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ho(2) and one C(23) atom. In the sixteenth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ho(3) and one C(23) atom. In the seventeenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ho(3) and one C(21) atom. In the eighteenth O site, O(14) is bonded in a distorted L-shaped geometry to one Ho(3) and one C(29) atom. Linkers: 9 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 O=[C]O[Ho]123(O[C]O[Ho]4(O[C]O[Ho]567(O[C]O4)O[C]O[Ho]4(O[C]O[Ho]89(O[C]O4)O[C]O[Ho]4(O[C]=O)(O[C]O8)(O[C]O9)O[C]O4)(O[C]O5)(O[C]O6)O[C]O7)(O[C]O1)O[C]O2)O[C]O3. RCSR code: bcu. The MOF has largest included sphere 6.33 A, density 1.46 g/cm3, surface area 3023.12 m2/g, accessible volume 0.36 cm3/g

LARXUA_clean

CuC2O4(C3H2)6(CH)2 crystallizes in the cubic Pn-3n space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, sixteen 50446-43-0 molecules, and twenty-four copper formate molecules. Linkers: 16 [O]C(=O)/C=C/c1ccc(-c2cc(-c3ccc(/C=C/C([O])=O)cc3)cc(-c3ccc(/C=C/C([O])=O)cc3)c2)cc1. 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 21.84 A, density 0.44 g/cm3, surface area 4732.06 m2/g, accessible volume 1.83 cm3/g

XIHSAJ_clean

CoH6(C3O)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(5) atom. The Co(1)-O(2) bond length is 2.03 Å. The Co(1)-O(4) bond length is 2.01 Å. The Co(1)-O(5) bond length is 2.17 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Both Co(2)-O(1) bond lengths are 2.07 Å. Both Co(2)-O(3) bond lengths are 2.08 Å. Both Co(2)-O(5) bond lengths are 2.17 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(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(5) 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(6), and one H(1) atom. The C(3)-C(6) bond length is 1.42 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(6) and one H(2) atom. The C(4)-C(6) bond length is 1.42 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. 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(3), one C(4), and one C(6) atom. The C(6)-C(6) bond length is 1.43 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-O(3) bond length is 1.24 Å. The C(7)-O(4) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.37 Å. The C(8)-C(9) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(10)-C(11) bond length is 1.43 Å. The C(10)-H(5) 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 1.41 Å. The C(11)-C(12) bond length is 1.42 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-O(5) bond length is 1.28 Å. The C(13)-O(6) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.41 Å. The C(14)-C(17) bond length is 1.36 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(18) and one H(8) atom. The C(16)-C(18) bond length is 1.40 Å. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(9) atom. The C(17)-C(18) bond length is 1.43 Å. The C(17)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(18) atom. The C(18)-C(18) bond length is 1.42 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. There are six 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(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(13) atom. Linkers: 6 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 2 [C]1O[Co]2(O1)O[C]O[Co]1(O[C]O2)O[C]O[Co]2(O[C]O2)O[C]O1. RCSR code: pcu. The MOF has largest included sphere 6.08 A, density 1.01 g/cm3, surface area 4128.05 m2/g, accessible volume 0.58 cm3/g

UZAROE_clean

CoC6H4(N3O2)2 crystallizes in the cubic Im-3m space group. Co(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Co(1)-N(1) bond lengths are 2.11 Å. Both Co(1)-N(2) bond lengths are 2.04 Å. There are four inequivalent C sites. In the first C site, C(4) is bonded in a trigonal planar geometry to one N(4) and two equivalent N(1) atoms. The C(4)-N(4) bond length is 1.32 Å. Both C(4)-N(1) bond lengths are 1.35 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.28 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one N(3) and two equivalent N(2) atoms. The C(3)-N(3) bond length is 1.42 Å. Both C(3)-N(2) bond lengths are 1.36 Å. There are four inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one C(4) and two equivalent O(1) atoms. Both N(4)-O(1) bond lengths are 1.24 Å. In the second N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(4) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(2), and one C(3) atom. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one C(3) and two equivalent O(2) atoms. Both N(3)-O(2) bond lengths are 1.22 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(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one N(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one N(3) atom. Linkers: 71 O=[N+]([O-])C1=NC=C[N]1 ,25 O=[N+]([O-])C1=N[CH]C=N1. Metal clusters: 48 [Co]. The MOF has largest included sphere 19.55 A, density 0.92 g/cm3, surface area 3411.95 m2/g, accessible volume 0.68 cm3/g

NAKLIW_clean

Zn2C12H7O7 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four Zn2C12H7O7 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), and two equivalent O(7) atoms. The Zn(1)-O(1) bond length is 2.11 Å. The Zn(1)-O(5) bond length is 2.11 Å. There is one shorter (2.09 Å) and one longer (2.11 Å) Zn(1)-O(7) bond length. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(7) atom. The Zn(2)-O(2) bond length is 1.98 Å. The Zn(2)-O(3) bond length is 1.94 Å. The Zn(2)-O(6) bond length is 1.97 Å. The Zn(2)-O(7) bond length is 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(3) bond length is 1.27 Å. The C(1)-O(4) bond length is 1.22 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 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 bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(5)-C(6) bond length is 1.51 Å. The C(5)-O(1) bond length is 1.24 Å. The C(5)-O(2) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(12) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. There are 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(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(7) atom. The H(7)-O(7) bond length is 0.81 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(5) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Zn(2), two equivalent Zn(1), and one H(7) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 O=[C]O[Zn]1(O)O[C]O[Zn]O[C]O1.O=[C]O[Zn]1(O)O[C]O[Zn]O[C]O1. RCSR code: pcu. The MOF has largest included sphere 5.08 A, density 1.16 g/cm3, surface area 3821.36 m2/g, accessible volume 0.54 cm3/g

AQOMEA01_clean

Co4C32N24H16Cl crystallizes in the cubic Fm-3c space group. Co(1) is bonded to two equivalent N(1), two equivalent N(2), and one Cl(1) atom to form corner-sharing CoN4Cl square pyramids. Both Co(1)-N(1) bond lengths are 2.01 Å. Both Co(1)-N(2) bond lengths are 2.01 Å. The Co(1)-Cl(1) bond length is 2.49 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(2)-N(2) bond length is 1.34 Å. The C(2)-H(1) bond length is 0.95 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(3) and one N(3) atom. The C(1)-C(3) bond length is 1.47 Å. The C(1)-N(3) bond length is 1.36 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(4) atoms. There is one shorter (1.39 Å) and one longer (1.40 Å) C(3)-C(4) bond length. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one N(2), and one N(3) atom. The N(1)-N(2) bond length is 1.35 Å. The N(1)-N(3) bond length is 1.33 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Co(1), one C(2), and one N(1) atom. In the third N site, N(3) is bonded in a water-like geometry to one C(1) and one N(1) atom. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(2) atom. Cl(1) is bonded in a square co-planar geometry to four equivalent Co(1) atoms. Linkers: 4 C1=NN=N[C]1c1cc(C2=CN=N[N]2)cc(C2=C[N]N=N2)c1 ,1 [CH]1N=NN=C1c1cc(C2=C[N]N=N2)cc(C2=C[N]N=N2)c1 ,6 C1=C(c2cc(C3=CN=N[N]3)cc(C3=C[N]N=N3)c2)[N]N=N1 ,11 C1=C(c2cc(C3=C[N]N=N3)cc(C3=C[N]N=N3)c2)[N]N=N1 ,1 [CH]1N=NN=C1c1cc(C2=C[N]N=N2)cc(C2=N[N]N=C2)c1 ,1 [CH]1N=NN=C1c1cc([C]2C=NN=N2)cc(C2=C[N]N=N2)c1 ,23 [CH]1N=NN=C1c1cc(C2=CN=N[N]2)cc(C2=CN=N[N]2)c1 ,1 C1=NN=N[C]1c1cc(C2=CN=N[N]2)cc(C2=CN=N[N]2)c1 ,15 [CH]1N=NN=C1c1cc(C2=CN=N[N]2)cc(C2=C[N]N=N2)c1 ,1 [CH]1N=NN=C1c1cc([C]2C=NN=N2)cc(C2=CN=N[N]2)c1. Metal clusters: 12 Cl[Co]123N=N[Co@]4(=N[N][Co@@]5(=NN=[Co@@](N=N5)(N=N1)N=N2)N=N4)N=N3 ,12 Cl[Co]123N=N[Co@]4(=N[N][Co@]5(=NN=[Co@@](N=N5)(N=N1)N=N2)N=N4)N=N3. The MOF has largest included sphere 15.70 A, density 0.77 g/cm3, surface area 3371.14 m2/g, accessible volume 0.91 cm3/g

FELVEZ_clean

CaDyH12(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 2.31 Å. Dy(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Dy(1)-O(3) bond lengths are 2.44 Å. All Dy(1)-O(1) bond lengths are 2.36 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 1.24 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 Dy(1) and one C(2) atom. In the second O site, O(2) is bonded in a 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 Dy(1) and two equivalent C(1) atoms. Linkers: 24 [O]C(=O)COCC([O])=O. Metal clusters: 8 [Ca] ,8 [Dy]. The MOF has largest included sphere 5.92 A, density 1.71 g/cm3, surface area 3191.53 m2/g, accessible volume 0.23 cm3/g

NENHAQ_clean

CdH6(C7O2)2 crystallizes in the cubic P4_132 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. All Cd(1)-O(2) bond lengths are 2.22 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Cd(2)-O(1) bond lengths are 2.24 Å. All Cd(2)-O(2) bond lengths are 2.88 Å. There are seven 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 1.46 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(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 1.39 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) and two equivalent C(5) atoms. There is one shorter (1.39 Å) and one longer (1.51 Å) C(4)-C(5) bond length. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(4) atoms. The C(5)-C(6) bond length is 1.39 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 single-bond geometry to one C(2) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cd(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cd(1), one Cd(2), and one C(1) atom. Linkers: 8 [O]C(=O)c1ccc2c(c1)c1ccc(C([O])=O)cc1c1ccc(C([O])=O)cc21. Metal clusters: 4 [C]1O[Cd]2O[C]O[Cd]34(O1)(O[C]O2)O[C]O[Cd](O[C]O3)O[C]O4. The MOF has largest included sphere 10.30 A, density 0.81 g/cm3, surface area 3317.77 m2/g, accessible volume 0.80 cm3/g

RAVXOD_clean

MgC43H37O3(CH3)2(CH2)8 crystallizes in the trigonal R3 space group. The structure consists of one hundred and forty-four 02329_fluka molecules and thirty-six 02329_fluka molecules inside a MgC43H37O3 framework. In the MgC43H37O3 framework, there are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing MgO5 square pyramids. The Mg(1)-O(3) bond length is 2.01 Å. There is one shorter (1.99 Å) and one longer (2.06 Å) Mg(1)-O(1) bond length. There is one shorter (1.93 Å) and one longer (1.98 Å) Mg(1)-O(2) bond length. In the second Mg site, Mg(2) is bonded to one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted edge-sharing MgO5 square pyramids. The Mg(2)-O(4) bond length is 2.02 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Mg(2)-O(5) bond length. There is one shorter (1.95 Å) and one longer (2.02 Å) Mg(2)-O(6) bond length. There are eighty inequivalent C sites. In the first C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(72) atom. The C(43)-C(42) bond length is 1.42 Å. The C(43)-C(44) bond length is 1.43 Å. The C(43)-C(72) bond length is 1.51 Å. In the second C site, C(47) is bonded in a distorted trigonal planar geometry to one C(48), one C(55), and one H(58) atom. The C(47)-C(48) bond length is 1.39 Å. The C(47)-C(55) bond length is 1.41 Å. The C(47)-H(58) bond length is 1.07 Å. In the third C site, C(48) is bonded in a distorted single-bond geometry to one C(47), one C(49), and one H(57) atom. The C(48)-C(49) bond length is 1.40 Å. The C(48)-H(57) bond length is 1.08 Å. In the fourth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(34) atom. The C(15)-C(14) bond length is 1.42 Å. The C(15)-C(16) bond length is 1.41 Å. The C(15)-C(34) bond length is 1.49 Å. In the fifth C site, C(16) is bonded in a distorted single-bond geometry to one C(15); one C(17,90); and one H(30,89) atom. The C(16)-C(17,90) bond length is 1.41 Å. The C(16)-H(30,89) bond length is 1.08 Å. In the sixth C site, C(17,90) is bonded in a trigonal planar geometry to one C(12,95); one C(16); and one C(18) atom. The C(17,90)-C(12,95) bond length is 1.51 Å. The C(17,90)-C(18) bond length is 1.42 Å. In the seventh C site, C(19,88) is bonded in a distorted trigonal non-coplanar geometry to one C(39); one H(31,88); one H(32,87); and one H(33,86) atom. The C(19,88)-C(39) bond length is 1.51 Å. The C(19,88)-H(31,88) bond length is 1.11 Å. The C(19,88)-H(32,87) bond length is 1.12 Å. The C(19,88)-H(33,86) bond length is 1.11 Å. In the eighth C site, C(20,87) is bonded in a water-like geometry to one C(79); one H(34,85); and one H(35,84) atom. The C(20,87)-C(79) bond length is 1.52 Å. The C(20,87)-H(34,85) bond length is 1.11 Å. The C(20,87)-H(35,84) bond length is 1.11 Å. In the ninth C site, C(21) is bonded in a distorted water-like geometry to one C(81); one H(36,83); and one H(37,82) atom. The C(21)-C(81) bond length is 1.52 Å. The C(21)-H(36,83) bond length is 1.12 Å. The C(21)-H(37,82) bond length is 1.11 Å. In the tenth C site, C(23) is bonded in a distorted trigonal non-coplanar geometry to one C(41), one H(41), one H(42), and one H(43) atom. The C(23)-C(41) bond length is 1.52 Å. The C(23)-H(41) bond length is 1.11 Å. The C(23)-H(42) bond length is 1.12 Å. The C(23)-H(43) bond length is 1.11 Å. In the eleventh C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(69), and one C(89) atom. The C(40)-C(39) bond length is 1.42 Å. The C(40)-C(69) bond length is 1.41 Å. The C(40)-C(89) bond length is 1.49 Å. In the twelfth C site, C(41) is bonded in a trigonal planar geometry to one C(23), one C(42), and one C(46) atom. The C(41)-C(42) bond length is 1.41 Å. The C(41)-C(46) bond length is 1.42 Å. In the thirteenth C site, C(42) is bonded in a distorted single-bond geometry to one C(41), one C(43), and one H(55) atom. The C(42)-H(55) bond length is 1.09 Å. In the fourteenth C site, C(44) is bonded in a trigonal planar geometry to one C(22), one C(43), and one C(45) atom. The C(44)-C(22) bond length is 1.52 Å. The C(44)-C(45) bond length is 1.41 Å. In the fifteenth C site, C(45) is bonded in a distorted single-bond geometry to one C(44), one C(46), and one H(56) atom. The C(45)-C(46) bond length is 1.41 Å. The C(45)-H(56) bond length is 1.09 Å. In the sixteenth C site, C(46) is bonded in a trigonal planar geometry to one C(41), one C(45), and one C(71) atom. The C(46)-C(71) bond length is 1.50 Å. In the seventeenth C site, C(50) is bonded in a distorted single-bond geometry to one C(49) and one H(59) atom. The C(50)-C(49) bond length is 1.41 Å. The C(50)-H(59) bond length is 1.08 Å. In the eighteenth C site, C(51) is bonded in a distorted single-bond geometry to one C(52), one C(57), and one O(1) atom. The C(51)-C(52) bond length is 1.43 Å. The C(51)-C(57) bond length is 1.41 Å. The C(51)-O(1) bond length is 1.41 Å. In the nineteenth C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(60) atom. The C(52)-C(53) bond length is 1.50 Å. The C(52)-C(60) bond length is 1.41 Å. In the twentieth C site, C(53) is bonded in a bent 120 degrees geometry to one C(52), one O(2), and one O(3) atom. The C(53)-O(2) bond length is 1.28 Å. The C(53)-O(3) bond length is 1.29 Å. In the twenty-first C site, C(54) is bonded in a bent 120 degrees geometry to one C(55), one O(4), and one O(5) atom. The C(54)-C(55) bond length is 1.42 Å. The C(54)-O(4) bond length is 1.29 Å. The C(54)-O(5) bond length is 1.28 Å. In the twenty-second C site, C(55) is bonded in a trigonal planar geometry to one C(47), one C(54), and one C(56) atom. The C(55)-C(56) bond length is 1.43 Å. In the twenty-third C site, C(56) is bonded in a distorted single-bond geometry to one C(55) and one O(6) atom. The C(56)-O(6) bond length is 1.29 Å. In the twenty-fourth C site, C(57) is bonded in a distorted trigonal planar geometry to one C(51), one C(58), and one H(60) atom. The C(57)-C(58) bond length is 1.41 Å. The C(57)-H(60) bond length is 1.08 Å. In the twenty-fifth C site, C(58) is bonded in a trigonal planar geometry to one C(57), one C(59), and one C(70) atom. The C(58)-C(59) bond length is 1.39 Å. The C(58)-C(70) bond length is 1.49 Å. In the twenty-sixth C site, C(59) is bonded in a distorted single-bond geometry to one C(58) and one H(62) atom. The C(59)-H(62) bond length is 1.09 Å. In the twenty-seventh C site, C(60) is bonded in a distorted single-bond geometry to one C(52) and one H(61) atom. The C(60)-H(61) bond length is 1.08 Å. In the twenty-eighth C site, C(61) is bonded in a trigonal planar geometry to one C(36), one C(62), and one C(66) atom. The C(61)-C(36) bond length is 1.50 Å. The C(61)-C(62) bond length is 1.41 Å. The C(61)-C(66) bond length is 1.42 Å. In the twenty-ninth C site, C(62) is bonded in a distorted single-bond geometry to one C(61), one C(63), and one H(63) atom. The C(62)-C(63) bond length is 1.41 Å. The C(62)-H(63) bond length is 1.09 Å. In the thirtieth C site, C(63) is bonded in a trigonal planar geometry to one C(62), one C(64), and one C(85) atom. The C(63)-C(64) bond length is 1.43 Å. The C(63)-C(85) bond length is 1.51 Å. In the thirty-first C site, C(64) is bonded in a trigonal planar geometry to one C(35), one C(63), and one C(65) atom. The C(64)-C(35) bond length is 1.51 Å. The C(64)-C(65) bond length is 1.42 Å. In the thirty-second C site, C(65) is bonded in a distorted single-bond geometry to one C(64), one C(66), and one H(64) atom. The C(65)-C(66) bond length is 1.41 Å. The C(65)-H(64) bond length is 1.09 Å. In the thirty-third C site, C(66) is bonded in a trigonal planar geometry to one C(61), one C(65), and one C(84) atom. The C(66)-C(84) bond length is 1.51 Å. In the thirty-fourth C site, C(67) is bonded in a trigonal planar geometry to one C(18), one C(38), and one C(68) atom. The C(67)-C(18) bond length is 1.49 Å. The C(67)-C(38) bond length is 1.41 Å. The C(67)-C(68) bond length is 1.42 Å. In the thirty-fifth C site, C(68) is bonded in a trigonal planar geometry to one C(19,88); one C(67); and one C(69) atom. The C(68)-C(19,88) bond length is 1.51 Å. The C(68)-C(69) bond length is 1.41 Å. In the thirty-sixth C site, C(69) is bonded in a distorted trigonal planar geometry to one C(40); one C(68); and one H(54,65) atom. The C(69)-H(54,65) bond length is 1.09 Å. In the thirty-seventh C site, C(70) is bonded in a trigonal planar geometry to one C(58), one C(75), and one C(77) atom. The C(70)-C(75) bond length is 1.42 Å. The C(70)-C(77) bond length is 1.41 Å. In the thirty-eighth C site, C(71) is bonded in a trigonal planar geometry to one C(46), one C(74), and one C(76) atom. The C(71)-C(74) bond length is 1.41 Å. The C(71)-C(76) bond length is 1.42 Å. In the thirty-ninth C site, C(72) is bonded in a trigonal planar geometry to one C(43), one C(78), and one C(81) atom. The C(72)-C(78) bond length is 1.42 Å. The C(72)-C(81) bond length is 1.43 Å. In the fortieth C site, C(73) is bonded in a trigonal planar geometry to one C(79), one C(80), and one C(92) atom. The C(73)-C(79) bond length is 1.41 Å. The C(73)-C(80) bond length is 1.40 Å. The C(73)-C(92) bond length is 1.49 Å. In the forty-first C site, C(74) is bonded in a distorted single-bond geometry to one C(71), one C(75), and one H(66) atom. The C(74)-C(75) bond length is 1.41 Å. The C(74)-H(66) bond length is 1.08 Å. In the forty-second C site, C(75) is bonded in a trigonal planar geometry to one C(25), one C(70), and one C(74) atom. The C(75)-C(25) bond length is 1.51 Å. In the forty-third C site, C(76) is bonded in a trigonal planar geometry to one C(24), one C(71), and one C(77) atom. The C(76)-C(24) bond length is 1.52 Å. The C(76)-C(77) bond length is 1.40 Å. In the forty-fourth C site, C(77) is bonded in a distorted trigonal planar geometry to one C(70), one C(76), and one H(67) atom. The C(77)-H(67) bond length is 1.09 Å. In the forty-fifth C site, C(78) is bonded in a distorted single-bond geometry to one C(72), one C(79), and one H(68) atom. The C(78)-C(79) bond length is 1.41 Å. The C(78)-H(68) bond length is 1.09 Å. In the forty-sixth C site, C(79) is bonded in a trigonal planar geometry to one C(20,87); one C(73); and one C(78) atom. In the forty-seventh C site, C(80) is bonded in a distorted single-bond geometry to one C(73); one C(81); and one H(50,69) atom. The C(80)-C(81) bond length is 1.41 Å. The C(80)-H(50,69) bond length is 1.08 Å. In the forty-eighth C site, C(81) is bonded in a trigonal planar geometry to one C(21), one C(72), and one C(80) atom. In the forty-ninth C site, C(82) is bonded in a distorted trigonal non-coplanar geometry to one C(32), one H(70), one H(71), and one H(72) atom. The C(82)-C(32) bond length is 1.52 Å. The C(82)-H(70) bond length is 1.11 Å. The C(82)-H(71) bond length is 1.11 Å. The C(82)-H(72) bond length is 1.11 Å. In the fiftieth C site, C(83) is bonded in a distorted trigonal non-coplanar geometry to one C(31), one H(73), one H(74), and one H(75) atom. The C(83)-C(31) bond length is 1.52 Å. The C(83)-H(73) bond length is 1.12 Å. The C(83)-H(74) bond length is 1.11 Å. The C(83)-H(75) bond length is 1.11 Å. In the fifty-first C site, C(84) is bonded in a distorted trigonal non-coplanar geometry to one C(66), one H(76), one H(77), and one H(78) atom. The C(84)-H(76) bond length is 1.11 Å. The C(84)-H(77) bond length is 1.12 Å. The C(84)-H(78) bond length is 1.11 Å. In the fifty-second C site, C(85) is bonded in a distorted trigonal non-coplanar geometry to one C(63), one H(79), one H(80), and one H(81) atom. The C(85)-H(79) bond length is 1.11 Å. The C(85)-H(80) bond length is 1.11 Å. The C(85)-H(81) bond length is 1.11 Å. In the fifty-third C site, C(86) is bonded in a distorted water-like geometry to one C(26); one H(36,83); and one H(37,82) atom. The C(86)-C(26) bond length is 1.52 Å. The C(86)-H(36,83) bond length is 1.12 Å. The C(86)-H(37,82) bond length is 1.11 Å. In the fifty-fourth C site, C(89) is bonded in a trigonal planar geometry to one C(13,94); one C(17,90); and one C(40) atom. The C(89)-C(13,94) bond length is 1.40 Å. The C(89)-C(17,90) bond length is 1.42 Å. In the fifty-fifth C site, C(91) is bonded in a distorted single-bond geometry to one C(17,90); one C(92); and one H(30,89) atom. The C(91)-C(17,90) bond length is 1.41 Å. The C(91)-C(92) bond length is 1.41 Å. The C(91)-H(30,89) bond length is 1.08 Å. In the fifty-sixth C site, C(92) is bonded in a trigonal planar geometry to one C(73), one C(91), and one C(93) atom. The C(92)-C(93) bond length is 1.42 Å. In the fifty-seventh C site, C(93) is bonded in a trigonal planar geometry to one C(11,96); one C(13,94); and one C(92) atom. The C(93)-C(11,96) bond length is 1.51 Å. The C(93)-C(13,94) bond length is 1.41 Å. In the fifty-eighth C site, C(49) is bonded in a trigonal planar geometry to one C(37), one C(48), and one C(50) atom. The C(49)-C(37) bond length is 1.49 Å. In the fifty-ninth C site, C(11,96) is bonded in a distorted trigonal non-coplanar geometry to one C(14), one H(23), one H(24), and one H(25) atom. The C(11,96)-C(14) bond length is 1.51 Å. The C(11,96)-H(23) bond length is 1.11 Å. The C(11,96)-H(24) bond length is 1.12 Å. The C(11,96)-H(25) bond length is 1.11 Å. In the sixtieth C site, C(12,95) is bonded in a distorted trigonal non-coplanar geometry to one C(17,90); one H(26,93); one H(27,92); and one H(28,91) atom. The C(12,95)-H(26,93) bond length is 1.11 Å. The C(12,95)-H(27,92) bond length is 1.11 Å. The C(12,95)-H(28,91) bond length is 1.11 Å. In the sixty-first C site, C(13,94) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(29) atom. The C(13,94)-C(14) bond length is 1.41 Å. The C(13,94)-C(18) bond length is 1.40 Å. The C(13,94)-H(29) bond length is 1.09 Å. In the sixty-second C site, C(14) is bonded in a trigonal planar geometry to one C(11,96); one C(13,94); and one C(15) atom. In the sixty-third C site, C(18) is bonded in a trigonal planar geometry to one C(13,94); one C(17,90); and one C(67) atom. In the sixty-fourth C site, C(22) is bonded in a distorted trigonal non-coplanar geometry to one C(44), one H(38), one H(39), and one H(40) atom. The C(22)-H(38) bond length is 1.11 Å. The C(22)-H(39) bond length is 1.11 Å. The C(22)-H(40) bond length is 1.10 Å. In the sixty-fifth C site, C(24) is bonded in a distorted trigonal non-coplanar geometry to one C(76), one H(44), one H(45), and one H(46) atom. The C(24)-H(44) bond length is 1.11 Å. The C(24)-H(45) bond length is 1.11 Å. The C(24)-H(46) bond length is 1.12 Å. In the sixty-sixth C site, C(25) is bonded in a distorted trigonal non-coplanar geometry to one C(75), one H(47), one H(48), and one H(49) atom. The C(25)-H(47) bond length is 1.11 Å. The C(25)-H(48) bond length is 1.12 Å. The C(25)-H(49) bond length is 1.11 Å. In the sixty-seventh C site, C(26) is bonded in a trigonal planar geometry to one C(27), one C(35), and one C(86) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-C(35) bond length is 1.43 Å. In the sixty-eighth C site, C(27) is bonded in a distorted single-bond geometry to one C(26); one C(34); and one H(50,69) atom. The C(27)-C(34) bond length is 1.40 Å. The C(27)-H(50,69) bond length is 1.08 Å. In the sixty-ninth C site, C(28) is bonded in a trigonal planar geometry to one C(20,87); one C(29); and one C(34) atom. The C(28)-C(20,87) bond length is 1.52 Å. The C(28)-C(29) bond length is 1.41 Å. The C(28)-C(34) bond length is 1.41 Å. In the seventieth C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(35), and one H(51) atom. The C(29)-C(35) bond length is 1.42 Å. The C(29)-H(51) bond length is 1.09 Å. In the seventy-first C site, C(30) is bonded in a distorted trigonal planar geometry to one C(31), one C(37), and one H(52) atom. The C(30)-C(31) bond length is 1.40 Å. The C(30)-C(37) bond length is 1.41 Å. The C(30)-H(52) bond length is 1.09 Å. In the seventy-second C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(36), and one C(83) atom. The C(31)-C(36) bond length is 1.42 Å. In the seventy-third C site, C(32) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(82) atom. The C(32)-C(33) bond length is 1.41 Å. The C(32)-C(37) bond length is 1.42 Å. In the seventy-fourth C site, C(33) is bonded in a distorted single-bond geometry to one C(32), one C(36), and one H(53) atom. The C(33)-C(36) bond length is 1.41 Å. The C(33)-H(53) bond length is 1.08 Å. In the seventy-fifth C site, C(34) is bonded in a trigonal planar geometry to one C(15), one C(27), and one C(28) atom. In the seventy-sixth C site, C(35) is bonded in a trigonal planar geometry to one C(26), one C(29), and one C(64) atom. In the seventy-seventh C site, C(36) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(61) atom. In the seventy-eighth C site, C(37) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(49) atom. In the seventy-ninth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(39); one C(67); and one H(54,65) atom. The C(38)-C(39) bond length is 1.41 Å. The C(38)-H(54,65) bond length is 1.09 Å. In the eightieth C site, C(39) is bonded in a trigonal planar geometry to one C(19,88); one C(38); and one C(40) atom. There are sixty-one inequivalent H sites. In the first H site, H(23) is bonded in a single-bond geometry to one C(11,96) atom. In the second H site, H(24) is bonded in a single-bond geometry to one C(11,96) atom. In the third H site, H(25) is bonded in a single-bond geometry to one C(11,96) atom. In the fourth H site, H(26,93) is bonded in a single-bond geometry to one C(12,95) atom. In the fifth H site, H(27,92) is bonded in a single-bond geometry to one C(12,95) atom. In the sixth H site, H(28,91) is bonded in a single-bond geometry to one C(12,95) atom. In the seventh H site, H(29) is bonded in a single-bond geometry to one C(13,94) atom. In the eighth H site, H(30,89) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(31,88) is bonded in a single-bond geometry to one C(19,88) atom. In the tenth H site, H(32,87) is bonded in a single-bond geometry to one C(19,88) atom. In the eleventh H site, H(33,86) is bonded in a single-bond geometry to one C(19,88) atom. In the twelfth H site, H(34,85) is bonded in a single-bond geometry to one C(20,87) atom. In the thirteenth H site, H(35,84) is bonded in a single-bond geometry to one C(20,87) atom. In the fourteenth H site, H(36,83) is bonded in a single-bond geometry to one C(21) atom. In the fifteenth H site, H(37,82) is bonded in a single-bond geometry to one C(21) atom. In the sixteenth H site, H(38) is bonded in a single-bond geometry to one C(22) atom. In the seventeenth H site, H(39) is bonded in a single-bond geometry to one C(22) atom. In the eighteenth H site, H(40) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(41) is bonded in a single-bond geometry to one C(23) atom. In the twentieth H site, H(42) is bonded in a single-bond geometry to one C(23) atom. In the twenty-first H site, H(43) is bonded in a single-bond geometry to one C(23) atom. In the twenty-second H site, H(44) is bonded in a single-bond geometry to one C(24) atom. In the twenty-third H site, H(45) is bonded in a single-bond geometry to one C(24) atom. In the twenty-fourth H site, H(46) is bonded in a single-bond geometry to one C(24) atom. In the twenty-fifth H site, H(47) is bonded in a single-bond geometry to one C(25) atom. In the twenty-sixth H site, H(48) is bonded in a single-bond geometry to one C(25) atom. In the twenty-seventh H site, H(49) is bonded in a single-bond geometry to one C(25) atom. In the twenty-eighth H site, H(50,69) is bonded in a single-bond geometry to one C(27) atom. In the twenty-ninth H site, H(51) is bonded in a single-bond geometry to one C(29) atom. In the thirtieth H site, H(52) is bonded in a single-bond geometry to one C(30) atom. In the thirty-first H site, H(53) is bonded in a single-bond geometry to one C(33) atom. In the thirty-second H site, H(54,65) is bonded in a single-bond geometry to one C(38) atom. In the thirty-third H site, H(55) is bonded in a single-bond geometry to one C(42) atom. In the thirty-fourth H site, H(56) is bonded in a single-bond geometry to one C(45) atom. In the thirty-fifth H site, H(57) is bonded in a single-bond geometry to one C(48) atom. In the thirty-sixth H site, H(58) is bonded in a single-bond geometry to one C(47) atom. In the thirty-seventh H site, H(59) is bonded in a single-bond geometry to one C(50) atom. In the thirty-eighth H site, H(60) is bonded in a single-bond geometry to one C(57) atom. In the thirty-ninth H site, H(61) is bonded in a single-bond geometry to one C(60) atom. In the fortieth H site, H(62) is bonded in a single-bond geometry to one C(59) atom. In the forty-first H site, H(63) is bonded in a single-bond geometry to one C(62) atom. In the forty-second H site, H(64) is bonded in a single-bond geometry to one C(65) atom. In the forty-third H site, H(66) is bonded in a single-bond geometry to one C(74) atom. In the forty-fourth H site, H(67) is bonded in a single-bond geometry to one C(77) atom. In the forty-fifth H site, H(68) is bonded in a single-bond geometry to one C(78) atom. In the forty-sixth H site, H(70) is bonded in a single-bond geometry to one C(82) atom. In the forty-seventh H site, H(71) is bonded in a single-bond geometry to one C(82) atom. In the forty-eighth H site, H(72) is bonded in a single-bond geometry to one C(82) atom. In the forty-ninth H site, H(73) is bonded in a single-bond geometry to one C(83) atom. In the fiftieth H site, H(74) is bonded in a single-bond geometry to one C(83) atom. In the fifty-first H site, H(75) is bonded in a single-bond geometry to one C(83) atom. In the fifty-second H site, H(76) is bonded in a single-bond geometry to one C(84) atom. In the fifty-third H site, H(77) is bonded in a single-bond geometry to one C(84) atom. In the fifty-fourth H site, H(78) is bonded in a single-bond geometry to one C(84) atom. In the fifty-fifth H site, H(79) is bonded in a single-bond geometry to one C(85) atom. In the fifty-sixth H site, H(80) is bonded in a single-bond geometry to one C(85) atom. In the fifty-seventh H site, H(81) is bonded in a single-bond geometry to one C(85) atom. In the fifty-eighth H site, H(90) is bonded in a single-bond geometry to one C(13,94) atom. The H(90)-C(13,94) bond length is 1.09 Å. In the fifty-ninth H site, H(94) is bonded in a single-bond geometry to one C(11,96) atom. The H(94)-C(11,96) bond length is 1.11 Å. In the sixtieth H site, H(95) is bonded in a single-bond geometry to one C(11,96) atom. The H(95)-C(11,96) bond length is 1.12 Å. In the sixty-first H site, H(96) is bonded in a single-bond geometry to one C(11,96) atom. The H(96)-C(11,96) bond length is 1.11 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Mg(2) and one C(56) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one C(51) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one C(53) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(53) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(54) atom. In the sixth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Mg(2) and one C(54) atom. Linkers: 2 CCCCCCc1cc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(CCCCCC)c(-c6cc(C)c(-c7cc(C)c(-c8ccc(C([O])=O)c([O])c8)cc7C)cc6C)cc5CCCCCC)cc4C)cc3C)cc2C)c(CCCCCC)cc1-c1cc(C)c(-c2cc(C)c(-c3c[c]c([C]=O)c([O])c3)cc2C)cc1C ,2 CCCCCCc1cc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(CCCCCC)c(-c6cc(C)c(-c7cc(C)c(-c8ccc(C([O])=O)c([O])c8)cc7C)cc6C)cc5CCCCCC)cc4C)cc3C)cc2C)c(CCCCCC)cc1-c1cc(C)c(-c2cc(C)c([C]/C=[C]/[O])cc2C)cc1C ,1 [CH]=C(C)[C][C]/C(C)=C\[C]/[C]=C(/C=[C]/c1cc(C)c(-c2cc(C)c(-c3ccc(C([O])=O)c([O])c3)cc2C)cc1C)CC[CH2] ,1 [CH2][CH]C/[C]=C/[C]c1cc(C)c(-c2cc(C)c(-c3ccc(C([O])=O)c([O])c3)cc2C)cc1[CH2] ,1 [CH]Cc1cc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(CCCCCC)c(-c6cc(C)c(/[C]=C/[C]C)cc6C)cc5CCCCCC)cc4C)cc3C)cc2C)c(CCCCC[CH2])cc1-c1cc(C)c(-c2cc(C)c(-c3ccc(C([O])=O)c([O])c3)cc2C)cc1C ,1 CCCCCCc1cc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(CCCCCC)c(-c6cc(C)c(-c7cc(C)c(-c8ccc(C([O])=O)c([O])c8)cc7C)cc6C)cc5CCCCCC)cc4C)cc3C)cc2C)c(CCCCCC)cc1-c1cc(C)c(-c2cc(C)c(-c3ccc(C([O])=O)c([O])c3)cc2C)cc1C ,1 [CH]/C(C)=[C]/[C]=C(C)/C=[C]/[C]/C(=C\[C]c1cc(C)c(-c2cc(C)c(-c3ccc(C([O])=O)c([O])c3)cc2C)cc1C)CC[CH2] ,1 [CH]=C(C)[C]/[C]=C(C)/C=[C]/[C]/C(=C\[C]c1cc(C)c(-c2cc(C)c(-c3ccc(C([O])=O)c([O])c3)cc2C)cc1[CH2])C[CH][CH2] ,1 [CH]Cc1cc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(CCCCCC)c(-c6cc(C)c([C]/C=[C]/[CH2])cc6C)cc5CCCCCC)cc4C)cc3C)cc2C)c(CCCCC[CH2])cc1-c1cc(C)c(-c2cc(C)c(-c3ccc(C([O])=O)c([O])c3)cc2C)cc1C. Metal clusters: 6 [Mg]. The MOF has largest included sphere 71.64 A, density 0.18 g/cm3, surface area 6379.82 m2/g, accessible volume 4.80 cm3/g

GUVCOP_clean

Pt3Cu5C36H42(N6O7)2(CH)6 crystallizes in the monoclinic C2/c space group. The structure consists of twenty-four 02329_fluka molecules inside a Pt3Cu5C36H42(N6O7)2 framework. In the Pt3Cu5C36H42(N6O7)2 framework, there are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Pt(1)-N(1) bond length is 2.02 Å. The Pt(1)-N(2) bond length is 2.04 Å. The Pt(1)-N(3) bond length is 2.03 Å. The Pt(1)-N(4) bond length is 2.01 Å. In the second Pt site, Pt(2) is bonded in a square co-planar geometry to two equivalent N(5) and two equivalent N(6) atoms. Both Pt(2)-N(5) bond lengths are 2.02 Å. Both Pt(2)-N(6) bond lengths are 2.05 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(7) atom. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(5) bond length is 2.54 Å. The Cu(1)-O(7) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted T-shaped geometry to one O(4), one O(6), and one O(7) atom. The Cu(2)-O(4) bond length is 1.94 Å. The Cu(2)-O(6) bond length is 1.93 Å. The Cu(2)-O(7) bond length is 1.95 Å. In the third Cu site, Cu(3) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. Both Cu(3)-O(1) bond lengths are 2.00 Å. Both Cu(3)-O(5) bond lengths are 2.32 Å. Both Cu(3)-O(7) bond lengths are 1.95 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one C(2), one N(1), one H(7), and one H(8) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-N(1) bond length is 1.51 Å. The C(1)-H(7) bond length is 0.97 Å. The C(1)-H(8) bond length is 0.97 Å. In the second C site, C(2) is bonded in a 4-coordinate geometry to one C(1), one N(2), one H(10), and one H(9) atom. The C(2)-N(2) bond length is 1.48 Å. The C(2)-H(10) bond length is 0.97 Å. The C(2)-H(9) bond length is 0.97 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(3), and one H(11) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-N(3) bond length is 1.31 Å. The C(3)-H(11) 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 1.35 Å. The C(4)-C(8) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(12) atom. The C(5)-H(12) 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(3) and one H(14) atom. The C(7)-N(3) bond length is 1.37 Å. The C(7)-H(14) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(8)-O(1) bond length is 1.26 Å. The C(8)-O(2) bond length is 1.26 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(4), and one H(15) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-N(4) bond length is 1.35 Å. The C(9)-H(15) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(14) bond length is 1.50 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(16) atom. The C(11)-H(16) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(18) atom. The C(13)-N(4) bond length is 1.28 Å. The C(13)-H(18) bond length is 0.93 Å. In the twelfth 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 1.22 Å. The C(14)-O(4) bond length is 1.28 Å. In the thirteenth C site, C(15) is bonded in a 4-coordinate geometry to one C(15), one N(5), one H(19), and one H(20) atom. The C(15)-C(15) bond length is 1.30 Å. The C(15)-N(5) bond length is 1.52 Å. The C(15)-H(19) bond length is 0.97 Å. The C(15)-H(20) bond length is 0.97 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(6), and one H(21) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-N(6) bond length is 1.34 Å. The C(16)-H(21) bond length is 0.93 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(21) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(21) bond length is 1.50 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(22) atom. The C(18)-H(22) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(24) atom. The C(20)-N(6) bond length is 1.33 Å. The C(20)-H(24) bond length is 0.93 Å. In the eighteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(21)-O(5) bond length is 1.22 Å. The C(21)-O(6) bond length is 1.26 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Pt(1); one C(1); and two equivalent H(1,2) atoms. Both N(1)-H(1,2) bond lengths are 0.90 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one Pt(1), one C(2), one H(3), and one H(4) atom. The N(2)-H(3) bond length is 0.90 Å. The N(2)-H(4) bond length is 0.90 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Pt(1), one C(3), and one C(7) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Pt(1), one C(13), and one C(9) atom. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one Pt(2), one C(15), one H(5), and one H(6) atom. The N(5)-H(5) bond length is 0.90 Å. The N(5)-H(6) bond length is 0.90 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Pt(2), one C(16), and one C(20) atom. There are twenty inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one N(5) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one N(5) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(1) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(1) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(2) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(2) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(3) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(5) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(7) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(9) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(11) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(13) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(15) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(15) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(16) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(18) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(20) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(8) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(14) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one C(21) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(21) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. Linkers: 11 [O]C(=O)C1=CC=CN([CH]1)[Pt]1([NH2]CC[NH2]1)N1C=CC=C([CH]1)C(=O)[O] ,1 [O]C(=O)C1=CC=CN([CH]1)[Pt]1([NH2]CC[NH2]1)N1[CH]C=CC(=C1)C(=O)[O]. Metal clusters: 4 [C]1O[Cu]O[C]O[Cu]234(O[C]O[Cu]O[C]O[Cu](O[C]O2)O3)O[C]O[Cu](O1)O4. RCSR code: cds. The MOF has largest included sphere 5.75 A, density 1.38 g/cm3, surface area 3180.09 m2/g, accessible volume 0.44 cm3/g

QOSXOM_clean

Zn2C25N8 crystallizes in the orthorhombic Pnma space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(12), one N(15), and one N(24) atom. The Zn(1)-N(1) bond length is 1.98 Å. The Zn(1)-N(12) bond length is 1.97 Å. The Zn(1)-N(15) bond length is 1.96 Å. The Zn(1)-N(24) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(13), one N(2), one N(21), and one N(3) atom. The Zn(2)-N(13) bond length is 2.02 Å. The Zn(2)-N(2) bond length is 1.99 Å. The Zn(2)-N(21) bond length is 2.00 Å. The Zn(2)-N(3) bond length is 1.97 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one N(16), one N(18), one N(4), and one N(5) atom. The Zn(3)-N(16) bond length is 2.03 Å. The Zn(3)-N(18) bond length is 2.03 Å. The Zn(3)-N(4) bond length is 2.02 Å. The Zn(3)-N(5) bond length is 2.01 Å. In the fourth Zn site, Zn(4) is bonded in a tetrahedral geometry to one N(19), one N(20), one N(6), and one N(7) atom. The Zn(4)-N(19) bond length is 2.01 Å. The Zn(4)-N(20) bond length is 1.94 Å. The Zn(4)-N(6) bond length is 2.06 Å. The Zn(4)-N(7) bond length is 2.02 Å. In the fifth Zn site, Zn(5) is bonded in a tetrahedral geometry to one N(14), one N(17), one N(8), and one N(9) atom. The Zn(5)-N(14) bond length is 2.05 Å. The Zn(5)-N(17) bond length is 1.95 Å. The Zn(5)-N(8) bond length is 2.01 Å. The Zn(5)-N(9) bond length is 1.98 Å. In the sixth Zn site, Zn(6) is bonded in a tetrahedral geometry to one N(10), one N(11), one N(22), and one N(23) atom. The Zn(6)-N(10) bond length is 1.95 Å. The Zn(6)-N(11) bond length is 2.01 Å. The Zn(6)-N(22) bond length is 1.95 Å. The Zn(6)-N(23) bond length is 1.98 Å. There are seventy-six inequivalent C sites. In the first C site, C(1) is bonded in a water-like geometry to one N(1) and one N(2) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-N(2) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one N(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. The C(2)-N(1) 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) and one C(4) atom. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3) and one C(5) atom. The C(4)-C(5) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.62 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5) and one C(7) atom. The C(6)-C(7) bond length is 1.39 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 N(2) atom. The C(7)-N(2) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(5) atom. In the ninth C site, C(9) is bonded in a water-like geometry to one N(3) and one N(4) atom. The C(9)-N(3) bond length is 1.34 Å. The C(9)-N(4) 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(15), and one N(3) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.39 Å. The C(10)-N(3) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(10) and one C(12) atom. The C(11)-C(12) bond length is 1.39 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 1.62 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(12) and one C(14) atom. The C(13)-C(14) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(13) and one C(15) atom. The C(14)-C(15) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one N(4) atom. The C(15)-N(4) bond length is 1.30 Å. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(12) atom. In the seventeenth C site, C(17) is bonded in a water-like geometry to one N(5) and one N(6) atom. The C(17)-N(5) bond length is 1.40 Å. The C(17)-N(6) bond length is 1.41 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(19), one C(23), and one N(5) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(23) bond length is 1.38 Å. The C(18)-N(5) bond length is 1.40 Å. In the nineteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(18) and one C(20) atom. The C(19)-C(20) bond length is 1.39 Å. In the twentieth C site, C(20) is bonded in a 4-coordinate geometry to one C(19), one C(21), one C(38), and one C(42) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(38) bond length is 1.99 Å. The C(20)-C(42) bond length is 1.90 Å. In the twenty-first C site, C(21) is bonded in a 4-coordinate geometry to one C(20), one C(22), one C(24), and one C(43) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(24) bond length is 1.61 Å. The C(21)-C(43) bond length is 1.77 Å. In the twenty-second C site, C(22) is bonded in a bent 120 degrees geometry to one C(21) and one C(23) atom. The C(22)-C(23) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a 3-coordinate geometry to one C(18), one C(22), and one N(6) atom. The C(23)-N(6) bond length is 1.38 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(21), one C(35), and one C(43) atom. The C(24)-C(35) bond length is 1.77 Å. The C(24)-C(43) bond length is 1.60 Å. In the twenty-fifth C site, C(25) is bonded in a water-like geometry to one N(7) and one N(8) atom. The C(25)-N(7) bond length is 1.33 Å. The C(25)-N(8) bond length is 1.38 Å. In the twenty-sixth C site, C(26) is bonded in a distorted L-shaped geometry to one C(27) and one N(8) atom. The C(26)-C(27) bond length is 1.46 Å. The C(26)-N(8) bond length is 1.64 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one N(7) atom. The C(27)-N(7) bond length is 1.45 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one N(10) and one N(9) atom. The C(28)-N(10) bond length is 1.30 Å. The C(28)-N(9) bond length is 1.36 Å. In the twenty-ninth C site, C(29) is bonded in a single-bond geometry to one N(9) atom. The C(29)-N(9) bond length is 1.41 Å. In the thirtieth C site, C(30) is bonded in a single-bond geometry to one N(10) atom. The C(30)-N(10) bond length is 1.48 Å. In the thirty-first C site, C(31) is bonded in a water-like geometry to one N(11) and one N(12) atom. The C(31)-N(11) bond length is 1.45 Å. The C(31)-N(12) bond length is 1.35 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(33), one C(37), and one N(12) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(37) bond length is 1.39 Å. The C(32)-N(12) bond length is 1.39 Å. In the thirty-third C site, C(33) is bonded in a bent 120 degrees geometry to one C(32) and one C(34) atom. The C(33)-C(34) bond length is 1.39 Å. In the thirty-fourth C site, C(34) is bonded in a 4-coordinate geometry to one C(33), one C(35), one C(38), and one C(42) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(38) bond length is 1.62 Å. The C(34)-C(42) bond length is 1.71 Å. In the thirty-fifth C site, C(35) is bonded in a 4-coordinate geometry to one C(24), one C(34), one C(36), and one C(43) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-C(43) bond length is 1.66 Å. In the thirty-sixth C site, C(36) is bonded in a bent 120 degrees geometry to one C(35) and one C(37) atom. The C(36)-C(37) bond length is 1.39 Å. In the thirty-seventh C site, C(37) is bonded in a distorted trigonal planar geometry to one C(32), one C(36), and one N(11) atom. The C(37)-N(11) bond length is 1.42 Å. In the thirty-eighth C site, C(38) is bonded in a 3-coordinate geometry to one C(20), one C(34), and one C(42) atom. The C(38)-C(42) bond length is 1.75 Å. In the thirty-ninth C site, C(39) is bonded in a water-like geometry to one N(13) and one N(14) atom. The C(39)-N(13) bond length is 1.32 Å. The C(39)-N(14) bond length is 1.39 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(41), one C(45), and one N(13) atom. The C(40)-C(41) bond length is 1.39 Å. The C(40)-C(45) bond length is 1.39 Å. The C(40)-N(13) bond length is 1.35 Å. In the forty-first C site, C(41) is bonded in a bent 120 degrees geometry to one C(40) and one C(42) atom. The C(41)-C(42) bond length is 1.39 Å. In the forty-second C site, C(42) is bonded in a 5-coordinate geometry to one C(20), one C(34), one C(38), one C(41), and one C(43) atom. The C(42)-C(43) bond length is 1.39 Å. In the forty-third C site, C(43) is bonded in a 5-coordinate geometry to one C(21), one C(24), one C(35), one C(42), and one C(44) atom. The C(43)-C(44) bond length is 1.39 Å. In the forty-fourth C site, C(44) is bonded in a bent 120 degrees geometry to one C(43) and one C(45) atom. The C(44)-C(45) bond length is 1.39 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(40), one C(44), and one N(14) atom. The C(45)-N(14) bond length is 1.35 Å. In the forty-sixth C site, C(46) is bonded in a distorted single-bond geometry to one C(47), one C(74), and one N(15) atom. The C(46)-C(47) bond length is 1.62 Å. The C(46)-C(74) bond length is 1.41 Å. The C(46)-N(15) bond length is 1.26 Å. In the forty-seventh C site, C(47) is bonded in a 2-coordinate geometry to one C(46) and one C(74) atom. The C(47)-C(74) bond length is 1.30 Å. In the forty-eighth C site, C(48) is bonded in a bent 120 degrees geometry to one N(16) and one N(17) atom. The C(48)-N(16) bond length is 1.32 Å. The C(48)-N(17) bond length is 1.34 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(50) and one N(17) atom. The C(49)-C(50) bond length is 1.39 Å. The C(49)-N(17) bond length is 1.33 Å. In the fiftieth C site, C(50) is bonded in a bent 120 degrees geometry to one C(49) and one C(51) atom. The C(50)-C(51) bond length is 1.40 Å. In the fifty-first C site, C(51) is bonded in a bent 120 degrees geometry to one C(50) and one C(52) atom. The C(51)-C(52) bond length is 1.38 Å. In the fifty-second C site, C(52) is bonded in a distorted trigonal planar geometry to one C(51), one C(53), and one C(55) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-C(55) bond length is 1.59 Å. In the fifty-third C site, C(53) is bonded in a bent 120 degrees geometry to one C(52) and one C(54) atom. The C(53)-C(54) bond length is 1.38 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(53) and one N(16) atom. The C(54)-N(16) bond length is 1.41 Å. In the fifty-fifth C site, C(55) is bonded in a bent 120 degrees geometry to one C(52) and one C(67) atom. The C(55)-C(67) bond length is 1.55 Å. In the fifty-sixth C site, C(56) is bonded in a water-like geometry to one N(18) and one N(19) atom. The C(56)-N(18) bond length is 1.29 Å. The C(56)-N(19) bond length is 1.37 Å. In the fifty-seventh C site, C(57) is bonded in a single-bond geometry to one N(18) atom. The C(57)-N(18) bond length is 1.52 Å. In the fifty-eighth C site, C(58) is bonded in a single-bond geometry to one N(19) atom. The C(58)-N(19) bond length is 1.42 Å. In the fifty-ninth C site, C(59) is bonded in a bent 120 degrees geometry to one N(20) and one N(21) atom. The C(59)-N(20) bond length is 1.33 Å. The C(59)-N(21) bond length is 1.38 Å. In the sixtieth C site, C(60) is bonded in a distorted single-bond geometry to one C(61) and one N(21) atom. The C(60)-C(61) bond length is 1.39 Å. The C(60)-N(21) bond length is 1.33 Å. In the sixty-first C site, C(61) is bonded in a bent 120 degrees geometry to one C(60) and one C(62) atom. The C(61)-C(62) bond length is 1.40 Å. In the sixty-second C site, C(62) is bonded in a trigonal planar geometry to one C(61), one C(63), and one C(66) atom. The C(62)-C(63) bond length is 1.38 Å. The C(62)-C(66) bond length is 1.59 Å. In the sixty-third C site, C(63) is bonded in a trigonal planar geometry to one C(62), one C(64), and one C(67) atom. The C(63)-C(64) bond length is 1.39 Å. The C(63)-C(67) bond length is 1.59 Å. In the sixty-fourth C site, C(64) is bonded in a bent 120 degrees geometry to one C(63) and one C(65) atom. The C(64)-C(65) bond length is 1.39 Å. In the sixty-fifth C site, C(65) is bonded in a distorted single-bond geometry to one C(64) and one N(20) atom. The C(65)-N(20) bond length is 1.38 Å. In the sixty-sixth C site, C(66) is bonded in a single-bond geometry to one C(62) atom. In the sixty-seventh C site, C(67) is bonded in a bent 120 degrees geometry to one C(55) and one C(63) atom. In the sixty-eighth C site, C(68) is bonded in a bent 120 degrees geometry to one N(22) and one N(24) atom. The C(68)-N(22) bond length is 1.31 Å. The C(68)-N(24) bond length is 1.34 Å. In the sixty-ninth C site, C(69) is bonded in a distorted single-bond geometry to one N(22) atom. The C(69)-N(22) bond length is 1.38 Å. In the seventieth C site, C(70) is bonded in a single-bond geometry to one N(24) atom. The C(70)-N(24) bond length is 1.36 Å. In the seventy-first C site, C(71) is bonded in a distorted single-bond geometry to one C(72) and one N(23) atom. The C(71)-C(72) bond length is 1.45 Å. The C(71)-N(23) bond length is 1.41 Å. In the seventy-second C site, C(72) is bonded in a bent 120 degrees geometry to one C(71) and one C(73) atom. The C(72)-C(73) bond length is 1.48 Å. In the seventy-third C site, C(73) is bonded in a bent 120 degrees geometry to one C(72) and one C(73) atom. The C(73)-C(73) bond length is 1.18 Å. In the seventy-fourth C site, C(74) is bonded in a 2-coordinate geometry to one C(46) and one C(47) atom. In the seventy-fifth C site, C(75) is bonded in a water-like geometry to two equivalent N(15) atoms. Both C(75)-N(15) bond lengths are 1.39 Å. In the seventy-sixth C site, C(76) is bonded in a bent 120 degrees geometry to two equivalent N(23) atoms. Both C(76)-N(23) bond lengths are 1.34 Å. There are twenty-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(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(1), and one C(7) 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(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(3), one C(15), and one C(9) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(17), and one C(18) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(4), one C(17), and one C(23) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Zn(4), one C(25), and one C(27) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Zn(5), one C(25), and one C(26) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Zn(5), one C(28), and one C(29) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Zn(6), one C(28), and one C(30) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Zn(6), one C(31), and one C(37) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Zn(1), one C(31), and one C(32) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Zn(2), one C(39), and one C(40) atom. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one Zn(5), one C(39), and one C(45) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Zn(1), one C(46), and one C(75) atom. In the sixteenth N site, N(16) is bonded in a trigonal planar geometry to one Zn(3), one C(48), and one C(54) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one Zn(5), one C(48), and one C(49) atom. In the eighteenth N site, N(18) is bonded in a trigonal planar geometry to one Zn(3), one C(56), and one C(57) atom. In the nineteenth N site, N(19) is bonded in a trigonal planar geometry to one Zn(4), one C(56), and one C(58) atom. In the twentieth N site, N(20) is bonded in a trigonal planar geometry to one Zn(4), one C(59), and one C(65) atom. In the twenty-first N site, N(21) is bonded in a trigonal planar geometry to one Zn(2), one C(59), and one C(60) atom. In the twenty-second N site, N(22) is bonded in a trigonal planar geometry to one Zn(6), one C(68), and one C(69) atom. In the twenty-third N site, N(23) is bonded in a trigonal planar geometry to one Zn(6), one C(71), and one C(76) atom. In the twenty-fourth N site, N(24) is bonded in a trigonal planar geometry to one Zn(1), one C(68), and one C(70) atom. Linkers: 1 [C]1C2=C([C][C@@]34[C](C5=[C][C]6N=[C]N=C6[C]=[C]5)[C@@]35[C]C3=N[C]=NC3=[C][C@]53[C][C@@]134)N=[C][N]2 ,1 [C]c1[c]c2c([c]c1[C][C]c1[c][c]c3c([c]1)N=[C][N]3)=N[C]N=2 ,2 [C]C1=C([C][C]C2=[C]C3=N[C]=N[C]3[C]=[C]2)[C]=C2N=[C]N=C2[C]1 ,1 [C]C1=[C][C]2N=[C]N=C2[C]=C1[C][C]C1=[C][C]C2=N[C]=NC2=[C]1 ,1 [C]1C([C]2[C@@]34[C]C5=C([C][C@@]36[C][C@]63[C]C6=C([C][C@@]234)N=[C][N]6)[N][C]=N5)=[C][C]=C2N=[C]N=C12 ,1 [C]c1[c]c2c([c]c1[C][C]C1=[C][C]3N=[C]N=C3[C]=[C]1)=N[C]N=2 ,1 [C]1N=C2[C][C@@]34[C][C@@]35[C]C3=C([C][C@]56[C](c5[c][c]c7c([c]5)=N[C]N=7)[C@]46[C]C2=N1)[N][C]=N3 ,1 [C]1N=C2[C][C@]34[C][C@]35[C]C3=N[C]N=C3[C][C@@]53[C](c5[c][c]c6c([c]5)=N[C]N=6)[C@@]43[C]C2=N1 ,1 [C]1N=C2[C][C@]34[C][C@]35[C]C3=N[C]N=C3[C][C@@]53[C](c5[c][c]c6c([c]5)N=[C][N]6)[C@@]43[C]C2=N1 ,4 [C]C1=[C]C2=N[C]=N[C]2[C]=[C]1 ,1 [C][C]1[C]=[C]C2=N[C]=NC2=[C]1 ,1 [C]1[C]=C2N=[C]N=C2[C]=C1[C]1[C@@]23[C]C4=C([C][C@@]25[C][C@]52[C]C5=C([C][C@@]123)N=[C][N]5)[N][C]=N4 ,3 [C]C1=[C][C]=C2N=[C]N=C2[C]1 ,1 [C]c1[c][c]c2c([c]1)N=[C][N]2 ,1 [C]c1[c]c2c([c]c1[C][C]c1[c][c]c3c([c]1)=N[C]N=3)=N[C]N=2 ,12 [C]1=[C]N=[C][N]1 ,1 [C]1[C]=[C][C]=C2N=[C]N=C12 ,6 [C]1[C]=N[C]=N1 ,2 [C]1=[C][C]2N=[C]N=C2[C]=[C]1 ,1 [C]C1=[C]C2=N[C]=N[C]2[C]=C1[C][C]C1=[C][C]2N=[C]N=C2[C]=[C]1 ,6 [C]1N=[C][C]=N1 ,1 [C]C1=[C][C]2N=[C]N=C2[C]=C1[C][C][C]1[C]=[C]C2=N[C]=NC2=[C]1 ,1 [C]1C([C]2[C@]34[C]C5=N[C]=NC5=[C][C@]35[C][C@@]53[C]C5=N[C]=NC5=[C][C@]234)=[C][C]=C2N=[C]N=C12 ,2 [C]C1=[C][C]2N=[C]N=C2[C]=[C]1 ,8 [C]1[C][N][C][N]1 ,4 [C]1[C]C12[N][C]=NC21[C][C]1 ,3 [C]c1[c][c]c2c([c]1)=N[C]N=2 ,1 [C]1=Nc2[c][c][c][c]c2[N]1 ,1 [C]C1=[C]C2=N[C]=NC2=[C][C]1 ,1 [C]1C2=C([C][C@@]34[C](C5=[C]C6=N[C]=N[C]6[C]=[C]5)[C@@]35[C]C3=C([C][C@]56[C][C@@]164)N=[C][N]3)[N][C]=N2 ,1 [C]C1=[C][C]C2=N[C]=NC2=[C]1. Metal clusters: 48 [Zn]. The MOF has largest included sphere 11.04 A, density 1.04 g/cm3, surface area 4367.63 m2/g, accessible volume 0.57 cm3/g

ACIBIY_clean

Co(HCOO)2 crystallizes in the triclinic P-1 space group. There are twenty inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(38), one O(51), one O(55), one O(58), one O(67), and one O(69) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 65-67°. The Co(1)-O(38) bond length is 2.07 Å. The Co(1)-O(51) bond length is 2.08 Å. The Co(1)-O(55) bond length is 2.13 Å. The Co(1)-O(58) bond length is 2.11 Å. The Co(1)-O(67) bond length is 2.13 Å. The Co(1)-O(69) bond length is 2.08 Å. In the second Co site, Co(2) is bonded to one O(18), one O(39), one O(48), one O(56), one O(61), and one O(63) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. The Co(2)-O(18) bond length is 2.13 Å. The Co(2)-O(39) bond length is 2.14 Å. The Co(2)-O(48) bond length is 2.08 Å. The Co(2)-O(56) bond length is 2.15 Å. The Co(2)-O(61) bond length is 2.09 Å. The Co(2)-O(63) bond length is 2.08 Å. In the third Co site, Co(3) is bonded to one O(35), one O(45), one O(52), one O(54), one O(59), and one O(66) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The Co(3)-O(35) bond length is 2.12 Å. The Co(3)-O(45) bond length is 2.06 Å. The Co(3)-O(52) bond length is 2.13 Å. The Co(3)-O(54) bond length is 2.10 Å. The Co(3)-O(59) bond length is 2.05 Å. The Co(3)-O(66) bond length is 2.13 Å. In the fourth Co site, Co(4) is bonded to one O(23), one O(44), one O(48), one O(52), one O(56), and one O(66) atom to form edge-sharing CoO6 octahedra. The Co(4)-O(23) bond length is 2.05 Å. The Co(4)-O(44) bond length is 2.04 Å. The Co(4)-O(48) bond length is 2.14 Å. The Co(4)-O(52) bond length is 2.11 Å. The Co(4)-O(56) bond length is 2.14 Å. The Co(4)-O(66) bond length is 2.13 Å. In the fifth Co site, Co(5) is bonded to one O(18), one O(38), one O(39), one O(40), one O(46), and one O(58) atom to form edge-sharing CoO6 octahedra. The Co(5)-O(18) bond length is 2.12 Å. The Co(5)-O(38) bond length is 2.10 Å. The Co(5)-O(39) bond length is 2.09 Å. The Co(5)-O(40) bond length is 2.05 Å. The Co(5)-O(46) bond length is 2.04 Å. The Co(5)-O(58) bond length is 2.12 Å. In the sixth Co site, Co(6) is bonded to one O(22), one O(27), one O(47), one O(53), one O(62), and one O(68) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. The Co(6)-O(22) bond length is 2.15 Å. The Co(6)-O(27) bond length is 2.12 Å. The Co(6)-O(47) bond length is 2.04 Å. The Co(6)-O(53) bond length is 2.09 Å. The Co(6)-O(62) bond length is 2.12 Å. The Co(6)-O(68) bond length is 2.06 Å. In the seventh Co site, Co(7) is bonded to one O(25), one O(28), one O(30), one O(37), one O(42), and one O(50) atom to form edge-sharing CoO6 octahedra. The Co(7)-O(25) bond length is 2.04 Å. The Co(7)-O(28) bond length is 2.06 Å. The Co(7)-O(30) bond length is 2.09 Å. The Co(7)-O(37) bond length is 2.09 Å. The Co(7)-O(42) bond length is 2.13 Å. The Co(7)-O(50) bond length is 2.12 Å. In the eighth Co site, Co(8) is bonded to one O(37), one O(49), one O(50), one O(64), one O(70), and one O(72) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. The Co(8)-O(37) bond length is 2.06 Å. The Co(8)-O(49) bond length is 2.06 Å. The Co(8)-O(50) bond length is 2.15 Å. The Co(8)-O(64) bond length is 2.08 Å. The Co(8)-O(70) bond length is 2.12 Å. The Co(8)-O(72) bond length is 2.11 Å. In the ninth Co site, Co(9) is bonded to one O(20), one O(31), one O(55), one O(60), one O(67), and one O(71) atom to form edge-sharing CoO6 octahedra. The Co(9)-O(20) bond length is 2.04 Å. The Co(9)-O(31) bond length is 2.06 Å. The Co(9)-O(55) bond length is 2.10 Å. The Co(9)-O(60) bond length is 2.10 Å. The Co(9)-O(67) bond length is 2.13 Å. The Co(9)-O(71) bond length is 2.10 Å. In the tenth Co site, Co(10) is bonded to one O(33), one O(41), one O(53), one O(62), one O(70), and one O(72) atom to form edge-sharing CoO6 octahedra. The Co(10)-O(33) bond length is 2.04 Å. The Co(10)-O(41) bond length is 2.06 Å. The Co(10)-O(53) bond length is 2.11 Å. The Co(10)-O(62) bond length is 2.09 Å. The Co(10)-O(70) bond length is 2.14 Å. The Co(10)-O(72) bond length is 2.11 Å. In the eleventh Co site, Co(11) is bonded to one O(22), one O(27), one O(32), one O(35), one O(43), and one O(54) atom to form edge-sharing CoO6 octahedra. The Co(11)-O(22) bond length is 2.11 Å. The Co(11)-O(27) bond length is 2.10 Å. The Co(11)-O(32) bond length is 2.07 Å. The Co(11)-O(35) bond length is 2.11 Å. The Co(11)-O(43) bond length is 2.07 Å. The Co(11)-O(54) bond length is 2.11 Å. In the twelfth Co site, Co(12) is bonded to one O(30), one O(42), one O(57), one O(60), one O(65), and one O(71) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 64-66°. The Co(12)-O(30) bond length is 2.14 Å. The Co(12)-O(42) bond length is 2.12 Å. The Co(12)-O(57) bond length is 2.10 Å. The Co(12)-O(60) bond length is 2.08 Å. The Co(12)-O(65) bond length is 2.05 Å. The Co(12)-O(71) bond length is 2.13 Å. In the thirteenth Co site, Co(13) is bonded to one O(34), one O(36), one O(4), one O(57), one O(61), and one O(7) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. The Co(13)-O(34) bond length is 2.07 Å. The Co(13)-O(36) bond length is 2.07 Å. The Co(13)-O(4) bond length is 2.07 Å. The Co(13)-O(57) bond length is 2.11 Å. The Co(13)-O(61) bond length is 2.13 Å. The Co(13)-O(7) bond length is 2.07 Å. In the fourteenth Co site, Co(14) is bonded to one O(11), one O(16), one O(2), one O(3), one O(59), and one O(69) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The Co(14)-O(11) bond length is 2.09 Å. The Co(14)-O(16) bond length is 2.05 Å. The Co(14)-O(2) bond length is 2.07 Å. The Co(14)-O(3) bond length is 2.10 Å. The Co(14)-O(59) bond length is 2.15 Å. The Co(14)-O(69) bond length is 2.12 Å. In the fifteenth Co site, Co(15) is bonded to one O(12), one O(15), one O(24), one O(26), one O(49), and one O(51) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 65-67°. The Co(15)-O(12) bond length is 2.08 Å. The Co(15)-O(15) bond length is 2.07 Å. The Co(15)-O(24) bond length is 2.08 Å. The Co(15)-O(26) bond length is 2.09 Å. The Co(15)-O(49) bond length is 2.15 Å. The Co(15)-O(51) bond length is 2.15 Å. In the sixteenth Co site, Co(16) is bonded to one O(14), one O(19), one O(47), one O(6), one O(65), and one O(8) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The Co(16)-O(14) bond length is 2.09 Å. The Co(16)-O(19) bond length is 2.05 Å. The Co(16)-O(47) bond length is 2.17 Å. The Co(16)-O(6) bond length is 2.06 Å. The Co(16)-O(65) bond length is 2.12 Å. The Co(16)-O(8) bond length is 2.11 Å. In the seventeenth Co site, Co(17) is bonded to two equivalent O(21), two equivalent O(5), and two equivalent O(68) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Co(17)-O(21) bond lengths are 2.07 Å. Both Co(17)-O(5) bond lengths are 2.07 Å. Both Co(17)-O(68) bond lengths are 2.14 Å. In the eighteenth Co site, Co(18) is bonded to two equivalent O(10), two equivalent O(64), and two equivalent O(9) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Co(18)-O(10) bond lengths are 2.06 Å. Both Co(18)-O(64) bond lengths are 2.13 Å. Both Co(18)-O(9) bond lengths are 2.05 Å. In the nineteenth Co site, Co(19) is bonded to two equivalent O(13), two equivalent O(29), and two equivalent O(45) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Co(19)-O(13) bond lengths are 2.10 Å. Both Co(19)-O(29) bond lengths are 2.05 Å. Both Co(19)-O(45) bond lengths are 2.14 Å. In the twentieth Co site, Co(20) is bonded to two equivalent O(1), two equivalent O(17), and two equivalent O(63) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Co(20)-O(1) bond lengths are 2.08 Å. Both Co(20)-O(17) bond lengths are 2.07 Å. Both Co(20)-O(63) bond lengths are 2.16 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(12), and one O(58) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(12) bond length is 1.23 Å. The C(1)-O(58) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(31), and one O(51) atom. The C(2)-H(2) bond length is 0.93 Å. The C(2)-O(31) bond length is 1.26 Å. The C(2)-O(51) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(41), and one O(49) atom. The C(3)-H(3) bond length is 0.93 Å. The C(3)-O(41) bond length is 1.22 Å. The C(3)-O(49) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(60), and one O(8) atom. The C(4)-H(4) bond length is 0.93 Å. The C(4)-O(60) bond length is 1.22 Å. The C(4)-O(8) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(29), and one O(59) atom. The C(5)-H(5) bond length is 0.93 Å. The C(5)-O(29) bond length is 1.26 Å. The C(5)-O(59) 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(3), and one O(38) atom. The C(6)-H(6) bond length is 0.93 Å. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(38) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one H(7), one O(4), and one O(71) atom. The C(7)-H(7) bond length is 0.93 Å. The C(7)-O(4) bond length is 1.24 Å. The C(7)-O(71) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one H(8), one O(6), and one O(62) atom. The C(8)-H(8) bond length is 0.93 Å. The C(8)-O(6) bond length is 1.18 Å. The C(8)-O(62) bond length is 1.29 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one H(9), one O(70), and one O(9) atom. The C(9)-H(9) bond length is 0.93 Å. The C(9)-O(70) bond length is 1.18 Å. The C(9)-O(9) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one H(10), one O(26), and one O(69) atom. The C(10)-H(10) bond length is 0.93 Å. The C(10)-O(26) bond length is 1.17 Å. The C(10)-O(69) bond length is 1.30 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one H(11), one O(15), and one O(50) atom. The C(11)-H(11) bond length is 0.93 Å. The C(11)-O(15) bond length is 1.26 Å. The C(11)-O(50) 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(24), and one O(64) atom. The C(12)-H(12) bond length is 0.93 Å. The C(12)-O(24) bond length is 1.25 Å. The C(12)-O(64) bond length is 1.29 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one H(13), one O(56), and one O(7) atom. The C(13)-H(13) bond length is 0.93 Å. The C(13)-O(56) bond length is 1.26 Å. The C(13)-O(7) bond length is 1.23 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one H(14), one O(36), and one O(65) atom. The C(14)-H(14) bond length is 0.93 Å. The C(14)-O(36) bond length is 1.25 Å. The C(14)-O(65) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one H(15), one O(20), and one O(30) atom. The C(15)-H(15) bond length is 0.93 Å. The C(15)-O(20) bond length is 1.29 Å. The C(15)-O(30) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one H(16), one O(11), and one O(66) atom. The C(16)-H(16) bond length is 0.93 Å. The C(16)-O(11) bond length is 1.24 Å. The C(16)-O(66) bond length is 1.28 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one H(17), one O(14), and one O(22) atom. The C(17)-H(17) bond length is 0.93 Å. The C(17)-O(14) bond length is 1.19 Å. The C(17)-O(22) bond length is 1.29 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one H(18), one O(2), and one O(35) atom. The C(18)-H(18) bond length is 0.93 Å. The C(18)-O(2) bond length is 1.18 Å. The C(18)-O(35) bond length is 1.30 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one H(19), one O(25), and one O(72) atom. The C(19)-H(19) bond length is 0.93 Å. The C(19)-O(25) bond length is 1.28 Å. The C(19)-O(72) bond length is 1.31 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one H(20), one O(21), and one O(47) atom. The C(20)-H(20) bond length is 0.93 Å. The C(20)-O(21) bond length is 1.25 Å. The C(20)-O(47) bond length is 1.30 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one H(21), one O(46), and one O(67) atom. The C(21)-H(21) bond length is 0.93 Å. The C(21)-O(46) bond length is 1.22 Å. The C(21)-O(67) bond length is 1.25 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one H(22), one O(34), and one O(63) atom. The C(22)-H(22) bond length is 0.93 Å. The C(22)-O(34) bond length is 1.23 Å. The C(22)-O(63) bond length is 1.29 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one H(23), one O(17), and one O(39) atom. The C(23)-H(23) bond length is 0.93 Å. The C(23)-O(17) bond length is 1.21 Å. The C(23)-O(39) bond length is 1.25 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one H(24), one O(27), and one O(33) atom. The C(24)-H(24) bond length is 0.93 Å. The C(24)-O(27) bond length is 1.27 Å. The C(24)-O(33) bond length is 1.24 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one H(25), one O(19), and one O(42) atom. The C(25)-H(25) bond length is 0.93 Å. The C(25)-O(19) bond length is 1.18 Å. The C(25)-O(42) bond length is 1.31 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one H(26), one O(32), and one O(52) atom. The C(26)-H(26) bond length is 0.93 Å. The C(26)-O(32) bond length is 1.25 Å. The C(26)-O(52) bond length is 1.26 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one H(27), one O(10), and one O(37) atom. The C(27)-H(27) bond length is 0.93 Å. The C(27)-O(10) bond length is 1.28 Å. The C(27)-O(37) bond length is 1.26 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one H(28), one O(16), and one O(55) atom. The C(28)-H(28) bond length is 0.93 Å. The C(28)-O(16) bond length is 1.20 Å. The C(28)-O(55) bond length is 1.30 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one H(29), one O(18), and one O(23) atom. The C(29)-H(29) bond length is 0.93 Å. The C(29)-O(18) bond length is 1.28 Å. The C(29)-O(23) bond length is 1.29 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one H(30), one O(5), and one O(53) atom. The C(30)-H(30) bond length is 0.93 Å. The C(30)-O(5) bond length is 1.23 Å. The C(30)-O(53) bond length is 1.32 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one H(31), one O(43), and one O(68) atom. The C(31)-H(31) bond length is 0.93 Å. The C(31)-O(43) bond length is 1.24 Å. The C(31)-O(68) bond length is 1.29 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one H(32), one O(28), and one O(57) atom. The C(32)-H(32) bond length is 0.93 Å. The C(32)-O(28) bond length is 1.23 Å. The C(32)-O(57) bond length is 1.29 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one H(33), one O(40), and one O(61) atom. The C(33)-H(33) bond length is 0.93 Å. The C(33)-O(40) bond length is 1.21 Å. The C(33)-O(61) bond length is 1.28 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one H(34), one O(44), and one O(45) atom. The C(34)-H(34) bond length is 0.93 Å. The C(34)-O(44) bond length is 1.26 Å. The C(34)-O(45) bond length is 1.28 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one H(35), one O(1), and one O(48) atom. The C(35)-H(35) bond length is 0.93 Å. The C(35)-O(1) bond length is 1.25 Å. The C(35)-O(48) bond length is 1.27 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one H(36), one O(13), and one O(54) atom. The C(36)-H(36) bond length is 0.93 Å. The C(36)-O(13) bond length is 1.20 Å. The C(36)-O(54) bond length is 1.31 Å. There are thirty-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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(21) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(24) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(25) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(26) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(27) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(28) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(29) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(30) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(31) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(32) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(33) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(34) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(35) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(36) atom. There are seventy-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(20) and one C(35) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Co(14) and one C(18) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(14) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(13) and one C(7) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(17) and one C(30) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(16) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(13) and one C(13) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(16) and one C(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(18) and one C(9) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Co(18) and one C(27) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Co(14) and one C(16) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(15) and one C(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Co(19) and one C(36) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Co(16) and one C(17) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Co(15) and one C(11) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(14) and one C(28) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Co(20) and one C(23) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(5), and one C(29) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Co(16) and one C(25) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Co(9) and one C(15) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Co(17) and one C(20) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Co(11), one Co(6), and one C(17) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Co(4) and one C(29) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Co(15) and one C(12) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Co(7) and one C(19) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to one Co(15) and one C(10) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Co(11), one Co(6), and one C(24) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Co(7) and one C(32) atom. In the twenty-ninth O site, O(29) is bonded in a bent 150 degrees geometry to one Co(19) and one C(5) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one Co(12), one Co(7), and one C(15) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 120 degrees geometry to one Co(9) and one C(2) atom. In the thirty-second O site, O(32) is bonded in a bent 120 degrees geometry to one Co(11) and one C(26) atom. In the thirty-third O site, O(33) is bonded in a bent 120 degrees geometry to one Co(10) and one C(24) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Co(13) and one C(22) atom. In the thirty-fifth O site, O(35) is bonded in a distorted trigonal planar geometry to one Co(11), one Co(3), and one C(18) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Co(13) and one C(14) atom. In the thirty-seventh O site, O(37) is bonded in a distorted trigonal planar geometry to one Co(7), one Co(8), and one C(27) atom. In the thirty-eighth O site, O(38) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(5), and one C(6) atom. In the thirty-ninth O site, O(39) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(5), and one C(23) atom. In the fortieth O site, O(40) is bonded in a distorted bent 120 degrees geometry to one Co(5) and one C(33) atom. In the forty-first O site, O(41) is bonded in a distorted bent 120 degrees geometry to one Co(10) and one C(3) atom. In the forty-second O site, O(42) is bonded in a distorted trigonal planar geometry to one Co(12), one Co(7), and one C(25) atom. In the forty-third O site, O(43) is bonded in a distorted bent 120 degrees geometry to one Co(11) and one C(31) atom. In the forty-fourth O site, O(44) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(34) atom. In the forty-fifth O site, O(45) is bonded in a trigonal planar geometry to one Co(19), one Co(3), and one C(34) atom. In the forty-sixth O site, O(46) is bonded in a bent 120 degrees geometry to one Co(5) and one C(21) atom. In the forty-seventh O site, O(47) is bonded in a trigonal planar geometry to one Co(16), one Co(6), and one C(20) atom. In the forty-eighth O site, O(48) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one C(35) atom. In the forty-ninth O site, O(49) is bonded in a trigonal planar geometry to one Co(15), one Co(8), and one C(3) atom. In the fiftieth O site, O(50) is bonded in a 3-coordinate geometry to one Co(7), one Co(8), and one C(11) atom. In the fifty-first O site, O(51) is bonded in a trigonal planar geometry to one Co(1), one Co(15), and one C(2) atom. In the fifty-second O site, O(52) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one C(26) atom. In the fifty-third O site, O(53) is bonded in a distorted trigonal planar geometry to one Co(10), one Co(6), and one C(30) atom. In the fifty-fourth O site, O(54) is bonded in a distorted trigonal planar geometry to one Co(11), one Co(3), and one C(36) atom. In the fifty-fifth O site, O(55) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(9), and one C(28) atom. In the fifty-sixth O site, O(56) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one C(13) atom. In the fifty-seventh O site, O(57) is bonded in a trigonal planar geometry to one Co(12), one Co(13), and one C(32) atom. In the fifty-eighth O site, O(58) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(5), and one C(1) atom. In the fifty-ninth O site, O(59) is bonded in a trigonal planar geometry to one Co(14), one Co(3), and one C(5) atom. In the sixtieth O site, O(60) is bonded in a distorted trigonal planar geometry to one Co(12), one Co(9), and one C(4) atom. In the sixty-first O site, O(61) is bonded in a trigonal planar geometry to one Co(13), one Co(2), and one C(33) atom. In the sixty-second O site, O(62) is bonded in a distorted trigonal planar geometry to one Co(10), one Co(6), and one C(8) atom. In the sixty-third O site, O(63) is bonded in a trigonal planar geometry to one Co(2), one Co(20), and one C(22) atom. In the sixty-fourth O site, O(64) is bonded in a trigonal planar geometry to one Co(18), one Co(8), and one C(12) atom. In the sixty-fifth O site, O(65) is bonded in a trigonal planar geometry to one Co(12), one Co(16), and one C(14) atom. In the sixty-sixth O site, O(66) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one C(16) atom. In the sixty-seventh O site, O(67) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(9), and one C(21) atom. In the sixty-eighth O site, O(68) is bonded in a trigonal planar geometry to one Co(17), one Co(6), and one C(31) atom. In the sixty-ninth O site, O(69) is bonded in a trigonal planar geometry to one Co(1), one Co(14), and one C(10) atom. In the seventieth O site, O(70) is bonded in a 3-coordinate geometry to one Co(10), one Co(8), and one C(9) atom. In the seventy-first O site, O(71) is bonded in a distorted trigonal planar geometry to one Co(12), one Co(9), and one C(7) atom. In the seventy-second O site, O(72) is bonded in a distorted trigonal planar geometry to one Co(10), one Co(8), and one C(19) atom. Linkers: 72 [O]C=O. Metal clusters: 36 [Co]. The MOF has largest included sphere 5.10 A, density 1.74 g/cm3, surface area 2613.69 m2/g, accessible volume 0.25 cm3/g

XAPCOJ02_clean

VC8H4O5 crystallizes in the tetragonal I4_122 space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both V(1)-O(1) bond lengths are 2.02 Å. Both V(1)-O(2) bond lengths are 2.02 Å. Both V(1)-O(3) bond lengths are 1.92 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(4)-C(2) bond lengths are 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(5)-C(5) bond length is 1.54 Å. Both C(5)-C(3) bond lengths are 1.42 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.23 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.43 Å. In the fifth C site, C(3) is bonded in a single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.93 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one H(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [V]. The MOF has largest included sphere 7.32 A, density 1.12 g/cm3, surface area 3439.84 m2/g, accessible volume 0.48 cm3/g

NOHLAZ_clean

NaSmC8(NO4)2 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. The Na(1)-O(3) bond length is 2.80 Å. Both Na(1)-O(2) bond lengths are 2.61 Å. Sm(1) is bonded in a 7-coordinate geometry to one N(1), one O(3), one O(6), two equivalent O(1), and two equivalent O(2) atoms. The Sm(1)-N(1) bond length is 2.62 Å. The Sm(1)-O(3) bond length is 2.47 Å. The Sm(1)-O(6) bond length is 2.51 Å. Both Sm(1)-O(1) bond lengths are 2.47 Å. Both Sm(1)-O(2) bond lengths are 2.61 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 C(5), and one N(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(5) bond length is 1.52 Å. The C(1)-N(1) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(6), and one N(2) atom. The C(2)-C(6) bond length is 1.51 Å. The C(2)-N(2) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one N(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(7) bond length is 1.51 Å. The C(3)-N(2) bond length is 1.33 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(8), and one N(1) atom. The C(4)-C(8) bond length is 1.50 Å. The C(4)-N(1) bond length is 1.32 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(2) and two equivalent O(1) atoms. Both C(6)-O(1) bond lengths are 1.24 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3) and two equivalent O(2) atoms. Both C(7)-O(2) bond lengths are 1.23 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.22 Å. The C(8)-O(6) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Sm(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one Sm(1), and one C(5) atom. In the second O site, O(4) is bonded in a single-bond geometry to one C(5) atom. In the third O site, O(5) is bonded in a single-bond geometry to one C(8) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(8) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to one Sm(1) and one C(6) atom. In the sixth O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Sm(1), and one C(7) atom. Linkers: 4 [O]C(=O)c1nc(C([O])=O)c(C([O])=O)nc1C([O])=O. Metal clusters: 4 [Na] ,4 [Sm]. The MOF has largest included sphere 4.58 A, density 1.84 g/cm3, surface area 2797.00 m2/g, accessible volume 0.17 cm3/g

BICPUA_clean

Yb3C24H12O13(C7H4)6 is Indium-derived structured and crystallizes in the hexagonal P-62c space group. The structure is zero-dimensional and consists of two 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene molecules and two Yb3C24H12O13 clusters. In each Yb3C24H12O13 cluster, Yb(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing YbO5 square pyramids. The Yb(1)-O(3) bond length is 2.11 Å. Both Yb(1)-O(1) bond lengths are 2.22 Å. Both Yb(1)-O(2) bond lengths are 2.22 Å. There are 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 1.52 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(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 three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to three equivalent Yb(1) atoms. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Yb(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3cc(-c4cc(-c5ccc(C([O])=O)cc5)cc(-c5ccc(C([O])=O)cc5)c4)cc(-c4cc(-c5ccc(C([O])=O)cc5)cc(-c5ccc(C([O])=O)cc5)c4)c3)c2)cc1. Metal clusters: 2 [C]1O[Yb]23O[C]O[Yb]45(O1)O[C]O[Yb](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: nia. The MOF has largest included sphere 13.80 A, density 0.54 g/cm3, surface area 3541.69 m2/g, accessible volume 1.49 cm3/g

YOMVIG01_clean

AlPO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(2), one O(4), and one O(6) 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(1)-O(10) bond length is 1.84 Å. The Al(1)-O(2) bond length is 1.83 Å. The Al(1)-O(4) bond length is 1.83 Å. The Al(1)-O(6) bond length is 1.83 Å. In the second Al site, Al(2) is bonded to one O(1), one O(12), one O(3), 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(2)-O(1) bond length is 1.77 Å. The Al(2)-O(12) bond length is 1.76 Å. The Al(2)-O(3) bond length is 1.77 Å. The Al(2)-O(7) bond length is 1.77 Å. In the third Al site, Al(3) is bonded to one O(11), one O(5), one O(8), and one O(9) atom to form AlO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Al(3)-O(11) bond length is 1.80 Å. The Al(3)-O(5) bond length is 1.78 Å. The Al(3)-O(8) bond length is 1.78 Å. The Al(3)-O(9) 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(11), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(2)O4 tetrahedra, and corners with two equivalent Al(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(11) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(2)O4 tetrahedra, and corners with two equivalent Al(3)O4 tetrahedra. The P(2)-O(2) bond length is 1.50 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.52 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(12), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(12) bond length is 1.52 Å. The P(3)-O(6) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the second O site, O(11) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one P(1) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the eighth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the tenth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the eleventh O site, O(12) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the twelfth O site, O(10) is bonded in a bent 120 degrees geometry to one Al(1) and one P(3) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 24 [Al]. The MOF has largest included sphere 5.31 A, density 1.77 g/cm3, surface area 2654.66 m2/g, accessible volume 0.21 cm3/g

UJEDIX_clean

Yb(CO2)4(CoC4H10(NS)2)3(CO2)2 is Indium-derived structured and crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of six formic acid molecules, three CoC4H10(NS)2 clusters, and three Yb(CO2)4 clusters. In each CoC4H10(NS)2 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(2), one N(3), one S(1), one S(2), and one S(3) atom to form face-sharing CoS3N3 octahedra. The Co(1)-N(1) bond length is 1.99 Å. The Co(1)-N(2) bond length is 1.97 Å. The Co(1)-N(3) bond length is 2.03 Å. The Co(1)-S(1) bond length is 2.26 Å. The Co(1)-S(2) bond length is 2.24 Å. The Co(1)-S(3) bond length is 2.23 Å. In the second Co site, Co(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form face-sharing CoS6 octahedra. Both Co(2)-S(1) bond lengths are 2.28 Å. Both Co(2)-S(2) bond lengths are 2.26 Å. Both Co(2)-S(3) bond lengths are 2.25 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to two equivalent H(7,8) and one S(1) atom. Both C(1)-H(7,8) bond lengths are 0.99 Å. The C(1)-S(1) bond length is 1.83 Å. In the second C site, C(2) is bonded in a 2-coordinate geometry to one N(1) and one H(9) atom. The C(2)-N(1) bond length is 1.48 Å. The C(2)-H(9) bond length is 1.00 Å. In the third C site, C(4) is bonded in a distorted water-like geometry to two equivalent H(10,11) and one S(2) atom. Both C(4)-H(10,11) bond lengths are 0.99 Å. The C(4)-S(2) bond length is 1.82 Å. In the fourth C site, C(5) is bonded in a 2-coordinate geometry to one N(2) and one H(12) atom. The C(5)-N(2) bond length is 1.49 Å. The C(5)-H(12) bond length is 1.00 Å. In the fifth C site, C(7) is bonded in a distorted water-like geometry to two equivalent H(13,14) and one S(3) atom. Both C(7)-H(13,14) bond lengths are 0.99 Å. The C(7)-S(3) bond length is 1.81 Å. In the sixth C site, C(8) is bonded in a 2-coordinate geometry to one N(3) and one H(15) atom. The C(8)-N(3) bond length is 1.48 Å. The C(8)-H(15) bond length is 1.00 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Co(1), one C(2), one H(1), and one H(2) atom. The N(1)-H(1) bond length is 0.92 Å. The N(1)-H(2) bond length is 0.92 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one Co(1), one C(5), one H(3), and one H(4) atom. The N(2)-H(3) bond length is 0.92 Å. The N(2)-H(4) bond length is 0.92 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one Co(1), one C(8), one H(5), and one H(6) atom. The N(3)-H(5) bond length is 0.92 Å. The N(3)-H(6) bond length is 0.92 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(3) atom. In the seventh H site, H(7,8) is bonded in a single-bond geometry to one C(1) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(2) atom. In the ninth H site, H(10,11) is bonded in a single-bond geometry to one C(4) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(5) atom. In the eleventh H site, H(13,14) is bonded in a single-bond geometry to one C(7) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(8) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one C(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one C(4) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one C(7) atom. In each Yb(CO2)4 cluster, Yb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Yb(1)-O(1) bond lengths are 2.29 Å. Both Yb(1)-O(3) bond lengths are 2.31 Å. There are two inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to 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 second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.25 Å. There are four inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Yb(1) and one C(6) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Yb(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(6) atom. Linkers: 6 N[C@@H](C[S])C([O])=O. Metal clusters: 3 [Yb] ,9 [Co]. The MOF has largest included sphere 4.87 A, density 1.45 g/cm3, surface area 3401.17 m2/g, accessible volume 0.36 cm3/g

TISPAO_clean

CuC6H2SO4 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded in a distorted square pyramidal geometry to one S(1) and four equivalent O(1) atoms. The Cu(1)-S(1) bond length is 2.27 Å. All Cu(1)-O(1) bond lengths are 1.95 Å. There are three inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(1) atom. Both C(2)-C(1) bond lengths are 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(2) atoms. The C(1)-C(3) bond length is 1.52 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(1) and two equivalent O(1) atoms. Both C(3)-O(1) bond lengths are 1.26 Å. H(1) is bonded in a single-bond geometry to one C(2) atom. S(1) is bonded in a single-bond geometry to one Cu(1) atom. O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [S][Cu]1234O[C]O[Cu]1([S])(O[C]O2)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 11.20 A, density 1.02 g/cm3, surface area 3475.39 m2/g, accessible volume 0.66 cm3/g

DITXOU_clean

ZnH2(C5O4)2 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(5), and one O(7) atom. The Zn(1)-O(2) bond length is 1.98 Å. The Zn(1)-O(4) bond length is 1.95 Å. The Zn(1)-O(5) bond length is 1.97 Å. The Zn(1)-O(7) bond length is 1.97 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.52 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.51 Å. In the third C site, C(3) is bonded in a distorted 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 1.52 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.51 Å. The C(5)-C(6) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.23 Å. The C(7)-O(2) bond length is 1.29 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.24 Å. The C(8)-O(4) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.28 Å. The C(9)-O(6) bond length is 1.23 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.27 Å. The C(10)-O(8) bond length is 1.24 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(2) is bonded in a single-bond geometry to one C(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(7) atom. In the third O site, O(3) is bonded in a single-bond geometry to 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 120 degrees geometry to one Zn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(10) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 4 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. RCSR code: pts. The MOF has largest included sphere 5.00 A, density 1.08 g/cm3, surface area 4069.60 m2/g, accessible volume 0.51 cm3/g

FIGXEY_clean

DyH3(CO2)3 crystallizes in the monoclinic C2 space group. Dy(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Dy(1)-O(1) bond lengths are 2.42 Å. Both Dy(1)-O(2) bond lengths are 2.32 Å. Both Dy(1)-O(3) bond lengths are 2.44 Å. There are two 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 1.00 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(3) atoms. The C(2)-H(2) bond length is 1.00 Å. Both C(2)-O(3) bond lengths are 1.24 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(2) atom. There are three 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(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(2) atom. Linkers: 3 [O]C=O. Metal clusters: 1 [Dy]. The MOF has largest included sphere 3.79 A, density 1.97 g/cm3, surface area 2703.79 m2/g, accessible volume 0.24 cm3/g

HOGTOM_clean

Pr2Cu3C24(NO4)6 crystallizes in the trigonal P-3c1 space group. Pr(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. All Pr(1)-O(1) bond lengths are 2.69 Å. All Pr(1)-O(2) bond lengths are 2.42 Å. All Pr(1)-O(3) bond lengths are 2.40 Å. Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent O(2), and two equivalent O(4) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-O(2) bond lengths are 2.43 Å. Both Cu(1)-O(4) bond lengths are 1.95 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 1.26 Å. The C(1)-O(2) bond length is 1.29 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(1) and one N(1) atom. The C(2)-N(1) bond length is 1.44 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(4) and one N(1) atom. The C(3)-C(4) bond length is 1.43 Å. The C(3)-N(1) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(4) bond length is 1.34 Å. N(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one C(2), and one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Pr(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pr(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Pr(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cu(1) and one C(4) atom. Linkers: 12 [O]C(=O)[C][N][C]C([O])=O. Metal clusters: 4 [Pr] ,6 [Cu]. The MOF has largest included sphere 7.71 A, density 1.77 g/cm3, surface area 3024.56 m2/g, accessible volume 0.23 cm3/g

POKSIT_clean

Tm2CuC24H8(NO2)8 crystallizes in the monoclinic P2_1/c space group. Tm(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), one O(1), one O(3), one O(4), and one O(5) atom. The Tm(1)-N(1) bond length is 2.62 Å. The Tm(1)-N(2) bond length is 2.68 Å. The Tm(1)-O(1) bond length is 2.25 Å. The Tm(1)-O(3) bond length is 2.31 Å. The Tm(1)-O(4) bond length is 2.21 Å. The Tm(1)-O(5) bond length is 2.34 Å. Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(4), two equivalent O(2), and two equivalent O(8) atoms. Both Cu(1)-N(4) bond lengths are 1.99 Å. Both Cu(1)-O(2) bond lengths are 1.94 Å. Both Cu(1)-O(8) bond lengths are 2.46 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(3) and one H(2) atom. The C(1)-N(3) bond length is 1.33 Å. The C(1)-H(2) 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(8), one O(4), and one O(8) atom. The C(2)-C(8) bond length is 1.52 Å. The C(2)-O(4) bond length is 1.26 Å. The C(2)-O(8) bond length is 1.23 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(5) atom. The C(3)-C(7) bond length is 1.51 Å. The C(3)-O(3) bond length is 1.25 Å. The C(3)-O(5) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one N(4) atom. The C(4)-C(11) bond length is 1.50 Å. The C(4)-C(8) bond length is 1.38 Å. The C(4)-N(4) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(5)-N(2) bond length is 1.33 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(4) atom. The C(6)-N(4) bond length is 1.32 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(10), one C(3), and one N(2) atom. The C(7)-C(10) bond length is 1.39 Å. The C(7)-N(2) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(3) atom. The C(8)-N(3) bond length is 1.36 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) atom. The C(9)-N(1) bond length is 1.35 Å. The C(9)-H(1) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(12), one C(7), and one N(1) atom. The C(10)-C(12) bond length is 1.51 Å. The C(10)-N(1) bond length is 1.33 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(7) atom. The C(11)-O(2) bond length is 1.29 Å. The C(11)-O(7) bond length is 1.22 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(1), and one O(6) atom. The C(12)-O(1) bond length is 1.27 Å. The C(12)-O(6) bond length is 1.24 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Tm(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Tm(1), one C(5), and one C(7) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(1) and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(4), and one C(6) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Tm(1) and one C(12) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Tm(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Tm(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. Linkers: 8 [O]C(=O)c1nccnc1C([O])=O. Metal clusters: 4 [Tm] ,2 [Cu]. The MOF has largest included sphere 5.22 A, density 2.02 g/cm3, surface area 2821.57 m2/g, accessible volume 0.17 cm3/g

XAFFIV_clean

CoH8(C3O)4C8NH4 is Indium-derived structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of four n,n,n',n'-tetramethylbenzidine molecules and four CoH8(C3O)4 clusters. In each CoH8(C3O)4 cluster, Co(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Co(1)-O(1) bond lengths are 2.02 Å. Both Co(1)-O(2) bond lengths are 2.02 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(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(4), one C(5), and one H(1) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(3)-C(6) bond length is 1.37 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(6) atom. The C(4)-C(6) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one 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. Linkers: 2 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(-c3ccc(N(c4ccc(C([O])=O)cc4)c4ccc(C([O])=O)cc4)cc3)cc2)cc1. Metal clusters: 2 [C]1O[Co]234O[C]O[Co]2(O1)(O[C]O3)O[C]O4. RCSR code: lvt. The MOF has largest included sphere 14.23 A, density 0.36 g/cm3, surface area 4658.95 m2/g, accessible volume 2.29 cm3/g

KUGCOF_clean

Cu4Cd(SO3)4 crystallizes in the orthorhombic Pban space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one S(1), one O(1), one O(2), and one O(3) atom. The Cu(1)-S(1) bond length is 2.15 Å. The Cu(1)-O(1) bond length is 2.15 Å. The Cu(1)-O(2) bond length is 2.14 Å. The Cu(1)-O(3) bond length is 2.08 Å. Cd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Cd(1)-O(1) bond lengths are 2.57 Å. All Cd(1)-O(2) bond lengths are 2.34 Å. S(1) is bonded in a tetrahedral geometry to one Cu(1), one O(1), one O(2), and one O(3) atom. The S(1)-O(1) bond length is 1.52 Å. The S(1)-O(2) bond length is 1.53 Å. The S(1)-O(3) bond length is 1.50 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cd(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one Cd(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. Linkers: 8 O=S(=O)=O. Metal clusters: 2 [Cd] ,8 [Cu]. The MOF has largest included sphere 4.39 A, density 2.85 g/cm3, surface area 1949.99 m2/g, accessible volume 0.15 cm3/g

SUXYOA_clean

ErC16H16(NO)8 crystallizes in the tetragonal I4_1/acd space group. Er(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Er(1)-O(1) bond lengths are 2.30 Å. All Er(1)-O(2) bond lengths are 2.33 Å. There are four 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 1.35 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(1), one N(1), and one H(2) atom. The C(2)-N(1) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(3) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-N(2) bond length is 1.35 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(3), one N(2), and one H(4) atom. The C(4)-N(2) bond length is 1.36 Å. The C(4)-H(4) 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 C(1), one C(2), and one O(1) atom. The N(1)-O(1) bond length is 1.31 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(3), one C(4), and one O(2) atom. The N(2)-O(2) bond length is 1.30 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(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. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Er(1) and one N(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Er(1) and one N(1) atom. Linkers: 32 [O-][n+]1cc[n+]([O-])cc1. Metal clusters: 8 [O].[O].[O][Er]([O])([O])([O])([O])[O]. RCSR code: bcu. The MOF has largest included sphere 4.23 A, density 1.58 g/cm3, surface area 3178.65 m2/g, accessible volume 0.23 cm3/g

NIGBOW_clean

VC14H8O5 crystallizes in the orthorhombic Imma space group. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both V(1)-O(2) bond lengths are 1.91 Å. All V(1)-O(1) bond lengths are 1.82 Å. There are five inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one H(2) atom. The C(2)-C(1) bond length is 1.47 Å. The C(2)-C(5) bond length is 1.46 Å. The C(2)-H(2) bond length is 1.14 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(1)-C(4) bond length is 1.46 Å. The C(1)-H(1) bond length is 1.14 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4) and two equivalent O(1) atoms. The C(3)-C(4) bond length is 1.53 Å. Both C(3)-O(1) bond lengths are 1.35 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(5)-C(5) bond length is 1.49 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one C(3) atom. Linkers: 2 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [V]. The MOF has largest included sphere 11.81 A, density 0.66 g/cm3, surface area 4351.06 m2/g, accessible volume 1.13 cm3/g

YABHER_clean

CuH11(C4O)4 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 1.94 Å. Both Cu(1)-O(3) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Cu(2)-O(2) bond lengths are 1.97 Å. Both Cu(2)-O(4) bond lengths are 1.96 Å. 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 C(6), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.49 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 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.39 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), one C(6), and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(8) atom. The C(6)-C(8) bond length is 1.48 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.28 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 1.28 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 1.39 Å. The C(9)-C(14) bond length is 1.39 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(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.59 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(4) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(4) 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(12), and one C(13) atom. The C(12)-C(12) bond length is 1.54 Å. 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(5) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(5) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(9) atom. The C(14)-C(16) bond length is 1.52 Å. In the fifteenth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(10) and three equivalent H(6,7,8) atoms. All C(15)-H(6,7,8) bond lengths are 0.98 Å. In the sixteenth C site, C(16) is bonded in a trigonal non-coplanar geometry to one C(14); one H(9); and two equivalent H(10,11) atoms. The C(16)-H(9) bond length is 0.98 Å. Both C(16)-H(10,11) bond lengths are 0.98 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) 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(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6,7,8) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(10,11) is bonded in a single-bond geometry to one C(16) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(2) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(2) and one C(8) atom. Linkers: 8 Cc1cc(-c2cc(C)c(-c3cc(C([O])=O)cc(C([O])=O)c3)c(C)c2)cc(C)c1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: ssb. The MOF has largest included sphere 14.37 A, density 0.69 g/cm3, surface area 4337.58 m2/g, accessible volume 0.95 cm3/g