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YEKXOD_clean

Cu(OOCC6H4COO)(CH)4HC2N is Indium-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of one hundred and twenty-eight 02329_fluka molecules, thirty-two dimethylamine molecules, and sixteen Cu(OOCC6H4COO) clusters. In each Cu(OOCC6H4COO) cluster, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(4) bond length is 1.97 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(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 1.40 Å. The C(1)-C(7) bond length is 1.48 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.26 Å. The C(7)-O(3) bond length is 1.26 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(4) atom. The C(8)-C(9) bond length is 1.50 Å. The C(8)-O(1) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.26 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.39 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(5) 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(14) 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(4) 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 bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the third O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(7) atom. Linkers: 8 [O]C(=O)c1ccc(Nc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: lvt. The MOF has largest included sphere 7.63 A, density 0.98 g/cm3, surface area 4204.13 m2/g, accessible volume 0.55 cm3/g

LUMLIQ_clean

Cd5C20H6(NO2)8 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(1), one N(3), one O(5), one O(8), and two equivalent O(2) atoms to form distorted edge-sharing CdN2O4 pentagonal pyramids. The Cd(1)-N(1) bond length is 2.25 Å. The Cd(1)-N(3) bond length is 2.26 Å. The Cd(1)-O(5) bond length is 2.45 Å. The Cd(1)-O(8) bond length is 2.36 Å. There is one shorter (2.24 Å) and one longer (2.39 Å) Cd(1)-O(2) bond length. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one N(2), one N(4), one O(5), one O(8), and two equivalent O(4) atoms. The Cd(2)-N(2) bond length is 2.28 Å. The Cd(2)-N(4) bond length is 2.24 Å. The Cd(2)-O(5) bond length is 2.24 Å. The Cd(2)-O(8) bond length is 2.59 Å. There is one shorter (2.27 Å) and one longer (2.37 Å) Cd(2)-O(4) bond length. In the third Cd site, Cd(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cd(3)-O(1) bond lengths are 2.22 Å. Both Cd(3)-O(3) bond lengths are 2.18 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.33 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), one C(4), and one N(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.47 Å. The C(2)-N(1) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one N(2) atom. The C(3)-C(5) bond length is 1.49 Å. The C(3)-N(2) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(2) bond length is 1.27 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(4) atom. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(2) atom. The C(6)-N(3) bond length is 1.34 Å. The C(6)-N(4) bond length is 1.34 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one N(3) atom. The C(7)-N(3) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one N(4) atom. The C(8)-N(4) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(10)-O(7) bond length is 1.30 Å. The C(10)-O(8) bond length is 1.24 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(1), and one C(3) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(6), and one C(7) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(2), one C(6), and one C(8) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) 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 distorted single-bond geometry to one O(6) and one O(7) atom. The H(3)-O(6) bond length is 1.68 Å. The H(3)-O(7) bond length is 0.82 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cd(3) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cd(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(2), and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one C(9) and one H(3) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(10) and one H(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(10) atom. Linkers: 3 [O]C(=O)[C]1N=CN=C1C([O])=O ,1 [O]C(=O)C1=C(C([O])=O)N=C[N]1 ,4 [O]C(=O)[C]1N=CN=C1C(=O)O. Metal clusters: 10 [Cd]. The MOF has largest included sphere 4.76 A, density 2.16 g/cm3, surface area 2537.00 m2/g, accessible volume 0.21 cm3/g

OMICOD_clean

ZnC17N8H20 crystallizes in the orthorhombic Pbca space group. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(4), one N(6), and one N(8) atom. The Zn(1)-N(1) bond length is 1.99 Å. The Zn(1)-N(4) bond length is 1.97 Å. The Zn(1)-N(6) bond length is 2.01 Å. The Zn(1)-N(8) bond length is 1.98 Å. There are seventeen 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 bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-N(1) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(2), and one H(3) atom. The C(3)-N(2) bond length is 1.37 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(5); one N(2); and two equivalent H(4,5) atoms. The C(4)-C(5) bond length is 1.55 Å. The C(4)-N(2) bond length is 1.47 Å. Both C(4)-H(4,5) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a tetrahedral geometry to one C(10), one C(14), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.55 Å. The C(5)-C(14) bond length is 1.54 Å. The C(5)-C(6) bond length is 1.55 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(5), one N(3), one H(6), and one H(7) atom. The C(6)-N(3) bond length is 1.46 Å. The C(6)-H(6) bond length is 0.97 Å. The C(6)-H(7) bond length is 0.97 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(8) atom. The C(7)-N(3) bond length is 1.34 Å. The C(7)-N(4) bond length is 1.32 Å. The C(7)-H(8) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(8)-N(3) bond length is 1.37 Å. The C(8)-H(9) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(10) atom. The C(9)-N(4) bond length is 1.38 Å. The C(9)-H(10) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(5); one N(5); and two equivalent H(11,12) atoms. The C(10)-N(5) bond length is 1.47 Å. Both C(10)-H(11,12) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a 2-coordinate geometry to one C(12), one N(5), and one H(13) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-N(5) bond length is 1.38 Å. The C(11)-H(13) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(6), and one H(14) atom. The C(12)-N(6) bond length is 1.38 Å. The C(12)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(15) atom. The C(13)-N(5) bond length is 1.33 Å. The C(13)-N(6) bond length is 1.33 Å. The C(13)-H(15) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(5); one N(7); and two equivalent H(16,17) atoms. The C(14)-N(7) bond length is 1.47 Å. Both C(14)-H(16,17) bond lengths are 0.97 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(18) atom. The C(15)-N(7) bond length is 1.33 Å. The C(15)-N(8) bond length is 1.32 Å. The C(15)-H(18) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(7), and one H(19) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-N(7) bond length is 1.38 Å. The C(16)-H(19) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(8), and one H(20) atom. The C(17)-N(8) bond length is 1.38 Å. The C(17)-H(20) bond length is 0.93 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(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(6), one C(7), and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(7), and one C(9) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(13) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(12), and one C(13) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(16) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(15), and one C(17) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(11,12) 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. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(16,17) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(17) atom. Linkers: 1 [CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2][N].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[CH].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH][N].[CH][N].[CH][N][CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#[C].[C]/N=C/[CH][N].[C]=C[N].[C]=[CH].[C]C[N].[C][CH2].[C][C].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N]C=[CH].[C][N][C]/C=N/[C].[C][N][C][C]N([C])[Zn].[C][N][C][C][N][CH2].[C][N][C][C][N][C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Zn].[Zn].[Zn].[Zn].[Zn] ,2 c1cn(CC(Cn2ccnc2)(Cn2ccnc2)Cn2ccnc2)cn1. Metal clusters: 6 [Zn]. The MOF has largest included sphere 4.47 A, density 1.08 g/cm3, surface area 4823.84 m2/g, accessible volume 0.44 cm3/g

EGATEM_clean

CoZn2C56NH32O13(CH)3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules and four CoZn2C56NH32O13 clusters. In each CoZn2C56NH32O13 cluster, Co(1) is bonded to one N(1), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form CoNO5 octahedra that share corners with two equivalent Zn(1)O4 tetrahedra. The Co(1)-N(1) bond length is 2.12 Å. The Co(1)-O(7) bond length is 2.12 Å. Both Co(1)-O(4) bond lengths are 2.08 Å. Both Co(1)-O(6) bond lengths are 2.07 Å. Zn(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Co(1)NO5 octahedra and a cornercorner with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(3) bond length is 1.96 Å. The Zn(1)-O(5) bond length is 1.94 Å. The Zn(1)-O(7) bond length is 2.00 Å. There are twenty-eight inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(1) bond length is 1.49 Å. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.40 Å. In the second 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 third C site, C(7) is bonded in a single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(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 eighth 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 1.39 Å. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(14) bond length is 1.48 Å. In the tenth C site, C(11) is bonded in a single-bond geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(6) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(21) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(21) bond length is 1.47 Å. In the twelfth C site, C(13) is bonded in a single-bond geometry to one C(12), one C(8), and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.41 Å. The C(14)-C(19) bond length is 1.40 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(8) atom. The C(15)-C(16) bond length is 1.36 Å. The C(15)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(9) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-C(20) bond length is 1.49 Å. In the seventeenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(18)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(19)-H(11) bond length is 0.93 Å. In the nineteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.26 Å. The C(20)-O(4) bond length is 1.28 Å. In the twentieth C site, C(21) is bonded in a trigonal planar geometry to one C(12), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(26) bond length is 1.40 Å. In the twenty-first C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(12) atom. The C(22)-H(12) bond length is 0.93 Å. In the twenty-second C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(13) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-H(13) bond length is 0.93 Å. In the twenty-third C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-C(27) bond length is 1.49 Å. In the twenty-fourth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(14) atom. The C(25)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the twenty-sixth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(5), and one O(6) atom. The C(27)-O(5) bond length is 1.28 Å. The C(27)-O(6) bond length is 1.25 Å. In the twenty-seventh C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(16) atom. The C(28)-N(1) bond length is 1.34 Å. The C(28)-H(16) bond length is 0.93 Å. In the twenty-eighth 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)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent C(28) atoms. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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(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(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(19) 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(23) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(20) atom. In the second O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(20) atom. In the third O site, O(7) is bonded in a trigonal non-coplanar geometry to one Co(1) and two equivalent Zn(1) atoms. In the fourth O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(27) atom. In the seventh O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(27) atom. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 8 [Zn] ,4 [Co]. The MOF has largest included sphere 10.25 A, density 0.85 g/cm3, surface area 4545.80 m2/g, accessible volume 0.72 cm3/g

GEGGUW_clean

CoNiC16H6O9 crystallizes in the triclinic P1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(16), one O(24), one O(27), and one O(9) atom to form CoO5 square pyramids that share a cornercorner with one Co(2)O5 square pyramid, a cornercorner with one Co(4)O5 square pyramid, and an edgeedge with one Ni(1)O5 square pyramid. The Co(1)-O(1) bond length is 2.07 Å. The Co(1)-O(16) bond length is 2.08 Å. The Co(1)-O(24) bond length is 2.03 Å. The Co(1)-O(27) bond length is 2.08 Å. The Co(1)-O(9) bond length is 2.02 Å. In the second Co site, Co(2) is bonded to one O(12), one O(17), one O(2), one O(5), and one O(9) atom to form CoO5 square pyramids that share a cornercorner with one Co(1)O5 square pyramid and a cornercorner with one Ni(1)O5 square pyramid. The Co(2)-O(12) bond length is 2.05 Å. The Co(2)-O(17) bond length is 2.12 Å. The Co(2)-O(2) bond length is 2.04 Å. The Co(2)-O(5) bond length is 2.08 Å. The Co(2)-O(9) bond length is 2.00 Å. In the third Co site, Co(3) is bonded to one O(10), one O(18), one O(33), one O(36), and one O(7) atom to form CoO5 square pyramids that share a cornercorner with one Ni(2)O5 square pyramid, a cornercorner with one Ni(4)O5 square pyramid, and an edgeedge with one Ni(3)O5 square pyramid. The Co(3)-O(10) bond length is 2.07 Å. The Co(3)-O(18) bond length is 2.02 Å. The Co(3)-O(33) bond length is 2.03 Å. The Co(3)-O(36) bond length is 2.08 Å. The Co(3)-O(7) bond length is 2.08 Å. In the fourth Co site, Co(4) is bonded to one O(20), one O(23), one O(27), one O(30), and one O(35) atom to form CoO5 square pyramids that share a cornercorner with one Co(1)O5 square pyramid and a cornercorner with one Ni(1)O5 square pyramid. The Co(4)-O(20) bond length is 2.04 Å. The Co(4)-O(23) bond length is 2.08 Å. The Co(4)-O(27) bond length is 2.00 Å. The Co(4)-O(30) bond length is 2.05 Å. The Co(4)-O(35) bond length is 2.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(19), one O(27), one O(34), one O(6), and one O(9) atom to form NiO5 square pyramids that share a cornercorner with one Co(2)O5 square pyramid, a cornercorner with one Co(4)O5 square pyramid, and an edgeedge with one Co(1)O5 square pyramid. The Ni(1)-O(19) bond length is 2.07 Å. The Ni(1)-O(27) bond length is 2.02 Å. The Ni(1)-O(34) bond length is 2.08 Å. The Ni(1)-O(6) bond length is 2.03 Å. The Ni(1)-O(9) bond length is 2.08 Å. In the second Ni site, Ni(2) is bonded to one O(11), one O(14), one O(18), one O(3), and one O(8) atom to form NiO5 square pyramids that share a cornercorner with one Co(3)O5 square pyramid and a cornercorner with one Ni(3)O5 square pyramid. The Ni(2)-O(11) bond length is 2.04 Å. The Ni(2)-O(14) bond length is 2.08 Å. The Ni(2)-O(18) bond length is 2.00 Å. The Ni(2)-O(3) bond length is 2.05 Å. The Ni(2)-O(8) bond length is 2.12 Å. In the third Ni site, Ni(3) is bonded to one O(15), one O(18), one O(25), one O(28), and one O(36) atom to form NiO5 square pyramids that share a cornercorner with one Ni(2)O5 square pyramid, a cornercorner with one Ni(4)O5 square pyramid, and an edgeedge with one Co(3)O5 square pyramid. The Ni(3)-O(15) bond length is 2.03 Å. The Ni(3)-O(18) bond length is 2.08 Å. The Ni(3)-O(25) bond length is 2.08 Å. The Ni(3)-O(28) bond length is 2.07 Å. The Ni(3)-O(36) bond length is 2.02 Å. In the fourth Ni site, Ni(4) is bonded to one O(21), one O(26), one O(29), one O(32), and one O(36) atom to form NiO5 square pyramids that share a cornercorner with one Co(3)O5 square pyramid and a cornercorner with one Ni(3)O5 square pyramid. The Ni(4)-O(21) bond length is 2.05 Å. The Ni(4)-O(26) bond length is 2.12 Å. The Ni(4)-O(29) bond length is 2.04 Å. The Ni(4)-O(32) bond length is 2.08 Å. The Ni(4)-O(36) bond length is 2.00 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 1.50 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(3,19,35,51); and one C(7,39) atom. The C(2)-C(3,19,35,51) bond length is 1.39 Å. The C(2)-C(7,39) bond length is 1.40 Å. In the third C site, C(3,19,35,51) is bonded in a single-bond geometry to one C(2); one C(4,20,36,52); and one H(1,7,13,19) atom. The C(3,19,35,51)-C(4,20,36,52) bond length is 1.39 Å. The C(3,19,35,51)-H(1,7,13,19) bond length is 0.93 Å. In the fourth C site, C(4,20,36,52) is bonded in a trigonal planar geometry to one C(3,19,35,51); one C(5,21,37,53); and one C(9,25,41,57) atom. The C(4,20,36,52)-C(5,21,37,53) bond length is 1.40 Å. The C(4,20,36,52)-C(9,25,41,57) bond length is 1.48 Å. In the fifth C site, C(5,21,37,53) is bonded in a distorted single-bond geometry to one C(4,20,36,52) and one H(2,8,14,20) atom. The C(5,21,37,53)-H(2,8,14,20) bond length is 0.93 Å. In the sixth C site, C(6,22,38,54) is bonded in a single-bond geometry to one C(7,39) and one H(3,9,15,21) atom. The C(6,22,38,54)-C(7,39) bond length is 1.39 Å. The C(6,22,38,54)-H(3,9,15,21) bond length is 0.93 Å. In the seventh C site, C(7,39) is bonded in a trigonal planar geometry to one C(2); one C(6,22,38,54); and one C(8,40) atom. The C(7,39)-C(8,40) bond length is 1.52 Å. In the eighth C site, C(8,40) is bonded in a distorted bent 120 degrees geometry to one C(7,39); one O(3); and one O(4,22) atom. The C(8,40)-O(3) bond length is 1.26 Å. The C(8,40)-O(4,22) bond length is 1.25 Å. In the ninth C site, C(9,25,41,57) is bonded in a trigonal planar geometry to one C(10,26,42,58); one C(14,30,46,62); and one C(4,20,36,52) atom. The C(9,25,41,57)-C(10,26,42,58) bond length is 1.40 Å. The C(9,25,41,57)-C(14,30,46,62) bond length is 1.40 Å. In the tenth C site, C(10,26,42,58) is bonded in a distorted single-bond geometry to one C(9,25,41,57) and one H(4,10,16,22) atom. The C(10,26,42,58)-H(4,10,16,22) bond length is 0.93 Å. In the eleventh C site, C(11,27,43,59) is bonded in a distorted single-bond geometry to one C(12) and one H(5,11,17,23) atom. The C(11,27,43,59)-C(12) bond length is 1.39 Å. The C(11,27,43,59)-H(5,11,17,23) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11,27,43,59); one C(13); and one C(15) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(15) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12); one C(14,30,46,62); and one C(16) atom. The C(13)-C(14,30,46,62) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.51 Å. In the fourteenth C site, C(14,30,46,62) is bonded in a distorted single-bond geometry to one C(13); one C(9,25,41,57); and one H(6,12,18,24) atom. The C(14,30,46,62)-H(6,12,18,24) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(12), 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 1.25 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.25 Å. The C(16)-O(8) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(10), and one O(11) atom. The C(17)-C(18) bond length is 1.50 Å. The C(17)-O(10) bond length is 1.25 Å. The C(17)-O(11) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17); one C(23,55); and one C(3,19,35,51) atom. The C(18)-C(23,55) bond length is 1.40 Å. The C(18)-C(3,19,35,51) bond length is 1.39 Å. In the nineteenth C site, C(23,55) is bonded in a trigonal planar geometry to one C(18); one C(24,56); and one C(6,22,38,54) atom. The C(23,55)-C(24,56) bond length is 1.52 Å. The C(23,55)-C(6,22,38,54) bond length is 1.39 Å. In the twentieth C site, C(24,56) is bonded in a distorted bent 120 degrees geometry to one C(23,55); one O(12); and one O(13,31) atom. The C(24,56)-O(12) bond length is 1.26 Å. The C(24,56)-O(13,31) bond length is 1.25 Å. In the twenty-first C site, C(28) is bonded in a trigonal planar geometry to one C(11,27,43,59); one C(29); and one C(31) atom. The C(28)-C(11,27,43,59) bond length is 1.39 Å. The C(28)-C(29) bond length is 1.40 Å. The C(28)-C(31) bond length is 1.50 Å. In the twenty-second C site, C(29) is bonded in a trigonal planar geometry to one C(14,30,46,62); one C(28); and one C(32) atom. The C(29)-C(14,30,46,62) bond length is 1.39 Å. The C(29)-C(32) bond length is 1.51 Å. In the twenty-third C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(14), and one O(15) atom. The C(31)-O(14) bond length is 1.26 Å. The C(31)-O(15) bond length is 1.25 Å. In the twenty-fourth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(16), and one O(17) atom. The C(32)-O(16) bond length is 1.25 Å. The C(32)-O(17) bond length is 1.27 Å. In the twenty-fifth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(19), and one O(20) atom. The C(33)-C(34) bond length is 1.50 Å. The C(33)-O(19) bond length is 1.25 Å. The C(33)-O(20) bond length is 1.26 Å. In the twenty-sixth C site, C(34) is bonded in a trigonal planar geometry to one C(3,19,35,51); one C(33); and one C(7,39) atom. The C(34)-C(3,19,35,51) bond length is 1.39 Å. The C(34)-C(7,39) bond length is 1.40 Å. In the twenty-seventh C site, C(44) is bonded in a trigonal planar geometry to one C(11,27,43,59); one C(45); and one C(47) atom. The C(44)-C(11,27,43,59) bond length is 1.39 Å. The C(44)-C(45) bond length is 1.40 Å. The C(44)-C(47) bond length is 1.50 Å. In the twenty-eighth C site, C(45) is bonded in a trigonal planar geometry to one C(14,30,46,62); one C(44); and one C(48) atom. The C(45)-C(14,30,46,62) bond length is 1.39 Å. The C(45)-C(48) bond length is 1.51 Å. In the twenty-ninth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(23), and one O(24) atom. The C(47)-O(23) bond length is 1.26 Å. The C(47)-O(24) bond length is 1.25 Å. In the thirtieth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(45), one O(25), and one O(26) atom. The C(48)-O(25) bond length is 1.25 Å. The C(48)-O(26) bond length is 1.27 Å. In the thirty-first C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(28), and one O(29) atom. The C(49)-C(50) bond length is 1.50 Å. The C(49)-O(28) bond length is 1.25 Å. The C(49)-O(29) bond length is 1.26 Å. In the thirty-second C site, C(50) is bonded in a trigonal planar geometry to one C(23,55); one C(3,19,35,51); and one C(49) atom. The C(50)-C(23,55) bond length is 1.40 Å. The C(50)-C(3,19,35,51) bond length is 1.39 Å. In the thirty-third C site, C(60) is bonded in a trigonal planar geometry to one C(11,27,43,59); one C(61); and one C(63) atom. The C(60)-C(11,27,43,59) bond length is 1.39 Å. The C(60)-C(61) bond length is 1.40 Å. The C(60)-C(63) bond length is 1.50 Å. In the thirty-fourth C site, C(61) is bonded in a trigonal planar geometry to one C(14,30,46,62); one C(60); and one C(64) atom. The C(61)-C(14,30,46,62) bond length is 1.39 Å. The C(61)-C(64) bond length is 1.51 Å. In the thirty-fifth C site, C(63) is bonded in a distorted bent 120 degrees geometry to one C(60), one O(32), and one O(33) atom. The C(63)-O(32) bond length is 1.26 Å. The C(63)-O(33) bond length is 1.25 Å. In the thirty-sixth C site, C(64) is bonded in a distorted bent 120 degrees geometry to one C(61), one O(34), and one O(35) atom. The C(64)-O(34) bond length is 1.25 Å. The C(64)-O(35) bond length is 1.27 Å. There are six inequivalent H sites. In the first H site, H(1,7,13,19) is bonded in a single-bond geometry to one C(3,19,35,51) atom. In the second H site, H(2,8,14,20) is bonded in a single-bond geometry to one C(5,21,37,53) atom. In the third H site, H(3,9,15,21) is bonded in a single-bond geometry to one C(6,22,38,54) atom. In the fourth H site, H(4,10,16,22) is bonded in a single-bond geometry to one C(10,26,42,58) atom. In the fifth H site, H(5,11,17,23) is bonded in a single-bond geometry to one C(11,27,43,59) atom. In the sixth H site, H(6,12,18,24) is bonded in a single-bond geometry to one C(14,30,46,62) atom. There are thirty-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(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(8,40) atom. In the fourth O site, O(4,22) is bonded in a single-bond geometry to one C(8,40) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(15) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(16) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Co(1), one Co(2), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(17) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(17) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(24,56) atom. In the thirteenth O site, O(13,31) is bonded in a single-bond geometry to one C(24,56) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(31) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Ni(3) and one C(31) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(32) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(32) atom. In the eighteenth O site, O(18) is bonded in a trigonal non-coplanar geometry to one Co(3), one Ni(2), and one Ni(3) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(33) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Co(4) and one C(33) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Ni(4) and one C(8,40) atom. The O(21)-C(8,40) bond length is 1.26 Å. In the twenty-second O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one C(47) atom. In the twenty-third O site, O(24) is bonded in a bent 120 degrees geometry to one Co(1) and one C(47) atom. In the twenty-fourth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(48) atom. In the twenty-fifth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Ni(4) and one C(48) atom. In the twenty-sixth O site, O(27) is bonded in a trigonal non-coplanar geometry to one Co(1), one Co(4), and one Ni(1) atom. In the twenty-seventh O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(49) atom. In the twenty-eighth O site, O(29) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(49) atom. In the twenty-ninth O site, O(30) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(24,56) atom. The O(30)-C(24,56) bond length is 1.26 Å. In the thirtieth O site, O(32) is bonded in a distorted bent 150 degrees geometry to one Ni(4) and one C(63) atom. In the thirty-first O site, O(33) is bonded in a bent 120 degrees geometry to one Co(3) and one C(63) atom. In the thirty-second O site, O(34) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(64) atom. In the thirty-third O site, O(35) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(64) atom. In the thirty-fourth O site, O(36) is bonded in a trigonal non-coplanar geometry to one Co(3), one Ni(3), and one Ni(4) atom. Linkers: 4 [O]C(=O)c1ccc(-c2ccc(C([O])=O)c(C([O])=O)c2)cc1C([O])=O. Metal clusters: 1 O=[C]O[Co]123O[C]O[Co](O[C]O1)(O[C]O[Co]14(O[C]=O)O[C]O[Ni](O[C]O2)(O[C]O1)O4)O3 ,1 O=[C]O[Ni]123O[C]O[Co](O[C]O1)(O[C]O[Ni]14(O[C]=O)O[C]O[Ni](O[C]O2)(O[C]O1)O4)O3. RCSR code: scu. The MOF has largest included sphere 4.64 A, density 1.53 g/cm3, surface area 3346.76 m2/g, accessible volume 0.27 cm3/g

NICJUG_clean

BaCuH4(CO)10 crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(5), and four equivalent O(4) atoms. Both Ba(1)-O(2) bond lengths are 2.97 Å. Both Ba(1)-O(5) bond lengths are 2.79 Å. There are two shorter (2.84 Å) and two longer (2.88 Å) Ba(1)-O(4) bond lengths. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.94 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are eight inequivalent C sites. In the first C site, C(3) is bonded in a single-bond geometry to one C(4) atom. The C(3)-C(4) bond length is 1.53 Å. In the second C site, C(4) is bonded in a tetrahedral geometry to one C(3), one C(5), and two equivalent C(1) atoms. The C(4)-C(5) bond length is 1.55 Å. Both C(4)-C(1) bond lengths are 1.54 Å. In the third C site, C(5) is bonded in a single-bond geometry to one C(4) atom. In the fourth C site, C(6) is bonded in a tetrahedral geometry to one C(7), one C(8), and two equivalent C(2) atoms. The C(6)-C(7) bond length is 1.52 Å. The C(6)-C(8) bond length is 1.54 Å. Both C(6)-C(2) bond lengths are 1.54 Å. In the fifth C site, C(7) is bonded in a single-bond geometry to one C(6) atom. In the sixth C site, C(8) is bonded in a single-bond geometry to one C(6) atom. In the seventh C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(3) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.23 Å. In the eighth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(2), and one O(5) atom. The C(2)-O(2) bond length is 1.28 Å. The C(2)-O(5) 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 O(4) atom. The H(1)-O(4) bond length is 0.85 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 0.81 Å. There are five 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 2-coordinate geometry to one Ba(1), one Cu(1), and one C(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Ba(1), one H(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one C(2) atom. Linkers: 11 [C]C([C])(C([O])=O)C([O])=O. Metal clusters: 6 [Ba] ,6 [Cu]. The MOF has largest included sphere 4.90 A, density 1.73 g/cm3, surface area 3482.14 m2/g, accessible volume 0.27 cm3/g

BASTIA_clean

TbAgC18H8(NO2)4 crystallizes in the orthorhombic Pccn space group. The structure consists of a TbAgC18H8(NO2)4 framework. Tb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. The Tb(1)-O(1) bond length is 2.33 Å. The Tb(1)-O(2) bond length is 2.31 Å. The Tb(1)-O(3) bond length is 2.30 Å. The Tb(1)-O(4) bond length is 2.32 Å. The Tb(1)-O(5) bond length is 2.42 Å. The Tb(1)-O(7) bond length is 2.33 Å. There is one shorter (2.48 Å) and one longer (2.56 Å) Tb(1)-O(6) bond length. Ag(1) is bonded in a linear geometry to one N(1) and one N(3) atom. The Ag(1)-N(1) bond length is 2.13 Å. The Ag(1)-N(3) bond length is 2.13 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(8) 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(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(6), and one N(1) atom. The C(4)-C(6) bond length is 1.39 Å. The C(4)-N(1) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-N(2) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), 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 1.38 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(6), 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(2), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.27 Å. The C(9)-O(4) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(10)-C(11) bond length is 1.49 Å. The C(10)-O(5) bond length is 1.25 Å. The C(10)-O(6) 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(17) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(17) 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(13), and one H(6) atom. The C(12)-C(13) bond length is 1.40 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(12), one C(15), and one N(4) atom. The C(13)-C(15) bond length is 1.40 Å. The C(13)-N(4) bond length is 1.38 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(7) atom. The C(14)-N(3) bond length is 1.32 Å. The C(14)-N(4) bond length is 1.33 Å. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(13), one C(16), and one N(3) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-N(3) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(8) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.51 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(7), and one O(8) atom. The C(18)-O(7) bond length is 1.29 Å. The C(18)-O(8) bond length is 1.23 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(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(5), one C(6), and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(14), and one C(15) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(13), one C(14), and one H(2) atom. The N(4)-H(2) bond length is 0.86 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(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(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(12) 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) is bonded in a single-bond geometry to one C(16) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tb(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tb(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Tb(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(18) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(18) atom. Linkers: 16 [O]C(=O)c1cc2nc[nH]c2cc1C([O])=O. Metal clusters: 8 [Tb] ,8 [Ag]. The MOF has largest included sphere 4.02 A, density 2.34 g/cm3, surface area 2550.65 m2/g, accessible volume 0.14 cm3/g

VEHYUE_clean

Rb2Mo2C5P2H8S2(NO5)2 crystallizes in the tetragonal P4_2/n space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), two equivalent O(1), and two equivalent O(5) atoms. The Rb(1)-S(1) bond length is 3.67 Å. The Rb(1)-S(2) bond length is 3.54 Å. There is one shorter (3.04 Å) and one longer (3.11 Å) Rb(1)-O(1) bond length. There is one shorter (3.10 Å) and one longer (3.12 Å) Rb(1)-O(5) bond length. In the second Rb site, Rb(2) is bonded in a 2-coordinate geometry to one S(1), one S(2), one O(3), and one O(8) atom. The Rb(2)-S(1) bond length is 3.56 Å. The Rb(2)-S(2) bond length is 3.59 Å. The Rb(2)-O(3) bond length is 2.88 Å. The Rb(2)-O(8) bond length is 3.00 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one O(1), one O(2), one O(3), and one O(4) atom. The Mo(1)-S(1) bond length is 2.32 Å. The Mo(1)-S(2) bond length is 2.32 Å. The Mo(1)-O(1) bond length is 1.69 Å. The Mo(1)-O(2) bond length is 2.07 Å. The Mo(1)-O(3) bond length is 2.11 Å. The Mo(1)-O(4) bond length is 2.39 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), one O(5), one O(6), one O(7), and one O(8) atom. The Mo(2)-S(1) bond length is 2.32 Å. The Mo(2)-S(2) bond length is 2.33 Å. The Mo(2)-O(5) bond length is 1.68 Å. The Mo(2)-O(6) bond length is 2.10 Å. The Mo(2)-O(7) bond length is 2.11 Å. The Mo(2)-O(8) bond length is 2.40 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one C(2), one P(1), one P(2), and one O(2) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-P(1) bond length is 1.83 Å. The C(1)-P(2) bond length is 1.84 Å. The C(1)-O(2) bond length is 1.43 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1); one N(1); and two equivalent H(3,4) atoms. The C(2)-N(1) bond length is 1.47 Å. Both C(2)-H(3,4) bond lengths are 0.99 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(4), one N(1), and one H(5) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-N(1) bond length is 1.38 Å. The C(3)-H(5) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a 2-coordinate geometry to one C(3), one N(2), and one H(6) atom. The C(4)-N(2) bond length is 1.36 Å. The C(4)-H(6) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(7) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-N(2) bond length is 1.32 Å. The C(5)-H(7) bond length is 0.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(4), one O(6), and one O(9) atom to form corner-sharing PCO3 tetrahedra. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.51 Å. In the second P site, P(2) is bonded to one C(1), one O(10), one O(3), and one O(7) atom to form corner-sharing PCO3 tetrahedra. The P(2)-O(10) bond length is 1.50 Å. The P(2)-O(3) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(4), one C(5), and one H(8) atom. The N(2)-H(8) bond length is 0.88 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(8) atom. The H(1)-O(8) bond length is 0.81 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. The H(2)-O(8) bond length is 0.70 Å. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one N(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one Mo(1), and one Mo(2) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1), one Rb(2), one Mo(1), and one Mo(2) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(2), one Mo(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to two equivalent Rb(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Rb(2), one Mo(2), one H(1), and one H(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(1) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(2) atom. Linkers: 8 [O]C(CN1[CH]NC=C1)(P([O])([O])=O)P([O])([O])=O. Metal clusters: 16 [Rb] ,16 [Mo]. The MOF has largest included sphere 6.13 A, density 1.87 g/cm3, surface area 2733.05 m2/g, accessible volume 0.25 cm3/g

MIXPIU_clean

Zn5C32H21(N3O4)5 crystallizes in the monoclinic P2_1 space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in an octahedral geometry to one N(11), one N(13), one N(3), one N(9), one O(1), and one O(5) atom. The Zn(1)-N(11) bond length is 2.14 Å. The Zn(1)-N(13) bond length is 2.14 Å. The Zn(1)-N(3) bond length is 2.16 Å. The Zn(1)-N(9) bond length is 2.18 Å. The Zn(1)-O(1) bond length is 2.26 Å. The Zn(1)-O(5) bond length is 2.08 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one N(12), one N(2), one O(6), and one O(7) atom. The Zn(2)-N(12) bond length is 2.00 Å. The Zn(2)-N(2) bond length is 2.01 Å. The Zn(2)-O(6) bond length is 1.98 Å. The Zn(2)-O(7) bond length is 2.01 Å. In the third Zn site, Zn(3) is bonded in a distorted tetrahedral geometry to one N(1), one N(7), one H(18), and one O(10) atom. The Zn(3)-N(1) bond length is 2.00 Å. The Zn(3)-N(7) bond length is 2.02 Å. The Zn(3)-H(18) bond length is 1.42 Å. The Zn(3)-O(10) bond length is 1.94 Å. In the fourth Zn site, Zn(4) is bonded in a tetrahedral geometry to one N(14), one N(5), one O(13), and one O(8) atom. The Zn(4)-N(14) bond length is 2.05 Å. The Zn(4)-N(5) bond length is 2.01 Å. The Zn(4)-O(13) bond length is 1.99 Å. The Zn(4)-O(8) bond length is 1.97 Å. In the fifth Zn site, Zn(5) is bonded in a distorted see-saw-like geometry to one N(10), one N(8), one H(20), and one O(2) atom. The Zn(5)-N(10) bond length is 2.08 Å. The Zn(5)-N(8) bond length is 2.00 Å. The Zn(5)-H(20) bond length is 1.77 Å. The Zn(5)-O(2) bond length is 1.96 Å. There are thirty-two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(13), and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(13) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(16), and one O(6) atom. The C(2)-C(21) bond length is 1.51 Å. The C(2)-O(16) bond length is 1.27 Å. The C(2)-O(6) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(2), one N(9), and one H(2) atom. The C(3)-N(2) bond length is 1.32 Å. The C(3)-N(9) bond length is 1.32 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 N(12), one N(3), and one H(3) atom. The C(4)-N(12) bond length is 1.33 Å. The C(4)-N(3) bond length is 1.34 Å. 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 C(11), one O(1), and one O(8) atom. The C(5)-C(11) bond length is 1.55 Å. The C(5)-O(1) bond length is 1.20 Å. The C(5)-O(8) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(23), one C(24), and one H(4) atom. The C(6)-C(23) bond length is 1.39 Å. The C(6)-C(24) bond length is 1.39 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(5) atom. The C(7)-C(21) bond length is 1.39 Å. The C(7)-C(23) bond length is 1.34 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(17), one C(19), and one C(22) atom. The C(8)-C(17) bond length is 1.52 Å. The C(8)-C(19) bond length is 1.39 Å. The C(8)-C(22) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(13), one C(18), and one N(4) atom. The C(9)-C(13) bond length is 1.34 Å. The C(9)-C(18) bond length is 1.40 Å. The C(9)-N(4) bond length is 1.47 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(15), one C(22), and one N(6) atom. The C(10)-C(15) bond length is 1.38 Å. The C(10)-C(22) bond length is 1.37 Å. The C(10)-N(6) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(13), one C(25), and one C(5) atom. The C(11)-C(13) bond length is 1.37 Å. The C(11)-C(25) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(10), and one O(3) atom. The C(12)-C(14) bond length is 1.50 Å. The C(12)-O(10) bond length is 1.27 Å. The C(12)-O(3) bond length is 1.23 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.38 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(7) atom. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one N(11), one N(7), and one H(8) atom. The C(16)-N(11) bond length is 1.31 Å. The C(16)-N(7) bond length is 1.31 Å. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(5) atom. The C(17)-O(2) bond length is 1.25 Å. The C(17)-O(5) bond length is 1.25 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(28), one C(9), and one H(9) atom. The C(18)-C(28) bond length is 1.38 Å. The C(18)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(8), and one H(10) atom. The C(19)-H(10) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(21), one C(24), and one H(11) atom. The C(20)-C(21) bond length is 1.36 Å. The C(20)-C(24) bond length is 1.38 Å. The C(20)-H(11) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(2), one C(20), and one C(7) atom. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(12) atom. The C(22)-H(12) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(26), one C(6), and one C(7) atom. The C(23)-C(26) bond length is 1.53 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(20), one C(6), and one N(15) atom. The C(24)-N(15) bond length is 1.49 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(11), one C(28), and one H(13) atom. The C(25)-C(28) bond length is 1.40 Å. The C(25)-H(13) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(13), and one O(15) atom. The C(26)-O(13) bond length is 1.28 Å. The C(26)-O(15) bond length is 1.19 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one N(2), one N(5), and one H(14) atom. The C(27)-N(2) bond length is 1.33 Å. The C(27)-N(5) bond length is 1.30 Å. The C(27)-H(14) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(18), one C(25), and one C(30) atom. The C(28)-C(30) bond length is 1.49 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one N(12), one N(14), and one H(15) atom. The C(29)-N(12) bond length is 1.35 Å. The C(29)-N(14) bond length is 1.30 Å. The C(29)-H(15) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(11), and one O(7) atom. The C(30)-O(11) bond length is 1.26 Å. The C(30)-O(7) bond length is 1.27 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one N(1), one N(10), and one H(16) atom. The C(31)-N(1) bond length is 1.30 Å. The C(31)-N(10) bond length is 1.33 Å. The C(31)-H(16) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(17) atom. The C(32)-N(7) bond length is 1.35 Å. The C(32)-N(8) bond length is 1.32 Å. The C(32)-H(17) bond length is 0.93 Å. There are fifteen inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(3), one C(1), and one C(31) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(27), and one C(3) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(4), and one N(14) atom. The N(3)-N(14) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(9), one O(14), and one O(9) atom. The N(4)-O(14) bond length is 1.20 Å. The N(4)-O(9) bond length is 1.24 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(4), one C(27), and one N(9) atom. The N(5)-N(9) bond length is 1.33 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(10), one O(12), and one O(19) atom. The N(6)-O(12) bond length is 1.21 Å. The N(6)-O(19) bond length is 1.18 Å. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(3), one C(16), and one C(32) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Zn(5), one C(32), and one N(11) atom. The N(8)-N(11) bond length is 1.38 Å. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(3), and one N(5) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Zn(5), one C(31), and one N(13) atom. The N(10)-N(13) bond length is 1.36 Å. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Zn(1), one C(16), and one N(8) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Zn(2), one C(29), and one C(4) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one N(10) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Zn(4), one C(29), and one N(3) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one C(24), one O(17), and one O(18) atom. The N(15)-O(17) bond length is 1.19 Å. The N(15)-O(18) bond length is 1.21 Å. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) 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(20) 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(14) is bonded in a single-bond geometry to one C(27) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(31) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(32) atom. In the eighteenth H site, H(18) is bonded in a bent 120 degrees geometry to one Zn(3) and one O(4) atom. The H(18)-O(4) bond length is 0.86 Å. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one O(4) atom. The H(19)-O(4) bond length is 0.86 Å. In the twentieth H site, H(20) is bonded in a single-bond geometry to one Zn(5) and one O(20) atom. The H(20)-O(20) bond length is 0.86 Å. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one O(20) atom. The H(21)-O(20) bond length is 0.78 Å. There are twenty 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 2-coordinate geometry to one Zn(5) and one C(17) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one H(18) and one H(19) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(17) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zn(2) and one C(30) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Zn(4) and one C(5) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(12) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(30) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(26) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one N(4) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(2) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one N(15) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one N(15) 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 bent 120 degrees geometry to one H(20) and one H(21) atom. Linkers: 2 [O]C(=O)c1cc(C(=O)O[Zn](OC(=O)c2cc(C([O])=O)cc([N+](=O)[O-])c2)(n2cnnc2)n2cnnc2)cc([N+](=O)[O-])c1 ,2 [N]1=CN=NC=1.[N]1=CN=NC=1.[Zn]OC(=O)c1cc(cc(c1)N(=O)=O)C(=O)[O].O. Metal clusters: 2 O.O=[C]O[Zn@@]12[N][N][Zn]34(N=N[Zn](N=N3)O[C]O4)(N=N1)O[C]O2. The MOF has largest included sphere 4.26 A, density 1.68 g/cm3, surface area 3707.18 m2/g, accessible volume 0.26 cm3/g

KOZQIB_clean

Cu(OOCC6H4COO)(CuC17NH8O4)2(CH)4(C4H3)4 is Indium-derived structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules, twelve C4H3 clusters, three Cu(OOCC6H4COO) clusters, and one CuC17NH8O4 cluster. In each C4H3 cluster, there are four inequivalent C sites. In the first C site, C(12) is bonded in a trigonal planar geometry to one C(9) and two equivalent C(8) atoms. The C(12)-C(9) bond length is 1.49 Å. Both C(12)-C(8) bond lengths are 1.37 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(9) and one H(2) atom. The C(4)-C(9) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the third C site, C(8) is bonded in a single-bond geometry to one C(12) and one H(7) atom. The C(8)-H(7) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a 5-coordinate geometry to one C(12) and four equivalent C(4) atoms. There are two inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In each Cu(OOCC6H4COO) cluster, Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. All Cu(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent C sites. In the first C site, C(16) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(15) atoms. The C(16)-C(7) bond length is 1.52 Å. Both C(16)-C(15) bond lengths are 1.38 Å. In the second C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(3) atom. The C(15)-H(3) bond length is 0.93 Å. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(16) and two equivalent O(3) atoms. Both C(7)-O(3) bond lengths are 1.27 Å. H(3) is bonded in a single-bond geometry to one C(15) atom. O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the CuC17NH8O4 cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Cu(2)-O(1) bond lengths are 1.96 Å. In the second Cu site, Cu(3) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Cu(3)-O(2) bond lengths are 1.96 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to four equivalent C(2) and one N(1) atom. All C(1)-C(2) bond lengths are 1.36 Å. The C(1)-N(1) bond length is 1.45 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(2)-H(4) bond length is 0.93 Å. In the third C site, C(13) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(13)-C(11) bond length is 1.38 Å. The C(13)-C(13) bond length is 1.44 Å. The C(13)-C(14) bond length is 1.42 Å. In the fourth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one N(1) atom. The C(14)-N(1) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(5)-C(10) bond length is 1.41 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(10), one O(1), and one O(2) atom. The C(6)-C(10) bond length is 1.48 Å. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.26 Å. In the seventh C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(6) atom. The C(10)-C(11) bond length is 1.38 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(13), and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(14) atoms. There are three inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(11) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(6) atom. Linkers: 2 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[O]C(=O)C1=C[C]2C(=Nc3ccc(C([O])=O)cc32)C=C1.[O]C(=O)c1cc[c]cc1 ,4 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1.[O]C(=O)c1cc[c]cc1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=C[C]2C(=Nc3ccc(C([O])=O)cc32)C=C1.[O]C(=O)c1cc[c]cc1 ,3 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[O]C(=O)C1=C[CH]C2=Nc3ccc(C([O])=O)cc3C2=C1.[O]C(=O)c1cc[c]cc1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=C[CH]C2=Nc3ccc(C([O])=O)cc3C2=C1.[O]C(=O)c1cc[c]cc1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1.[O]C(=O)c1cc[c]cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: gee. The MOF has largest included sphere 28.54 A, density 0.30 g/cm3, surface area 4039.24 m2/g, accessible volume 2.77 cm3/g

VULFIT_clean

Co2C16H7O9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), one O(8), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing CoO5 square pyramids. The Co(1)-O(1) bond length is 2.06 Å. The Co(1)-O(5) bond length is 2.10 Å. The Co(1)-O(8) bond length is 2.02 Å. There is one shorter (2.02 Å) and one longer (2.07 Å) Co(1)-O(9) bond length. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing CoO5 square pyramids. The Co(2)-O(2) bond length is 2.08 Å. The Co(2)-O(3) bond length is 2.07 Å. The Co(2)-O(6) bond length is 2.15 Å. The Co(2)-O(7) bond length is 2.10 Å. The Co(2)-O(9) bond length is 2.05 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 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 1.39 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(7) and one H(3) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.52 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(4) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(14) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(15) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(16) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(16) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.26 Å. The C(15)-O(6) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.25 Å. The C(16)-O(8) bond length is 1.25 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(9) atom. The H(7)-O(9) bond length is 0.88 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Co(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Co(2), two equivalent Co(1), and one H(7) atom. Linkers: 4 [O]C(=O)c1ccc(-c2ccc(C([O])=O)c(C([O])=O)c2)cc1C([O])=O. Metal clusters: 2 O=[C]O[Co@]12O[C]O[Co@@](O)(O[C]O[Co@@]3(O[C]=O)O[C]O[Co@@](O)(O[C]O3)O[C]O1)O[C]O2. RCSR code: scu. The MOF has largest included sphere 4.52 A, density 1.51 g/cm3, surface area 3371.75 m2/g, accessible volume 0.27 cm3/g

SENVIR_clean

CoC8H4O4(C4NH2)2 is Indium-derived structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of sixteen C4NH2 clusters and six CoC8H4O4 clusters. In each C4NH2 cluster, there are three inequivalent C sites. In the first C site, C(2) is bonded in a single-bond geometry to one C(5) and one H(2) atom. The C(2)-C(5) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(2) atoms. The C(5)-C(6) bond length is 1.48 Å. In the third C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5) and two equivalent N(1) atoms. Both C(6)-N(1) bond lengths are 1.31 Å. N(1) is bonded in a bent 120 degrees geometry to two equivalent C(6) atoms. H(2) is bonded in a single-bond geometry to one C(2) atom. In each CoC8H4O4 cluster, Co(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Co(1)-O(1) bond lengths are 1.96 Å. There are three inequivalent C sites. In the first C site, C(3) is bonded in a bent 120 degrees geometry to one C(4) and two equivalent O(1) atoms. The C(3)-C(4) bond length is 1.48 Å. Both C(3)-O(1) bond lengths are 1.19 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. Both C(4)-C(1) bond lengths are 1.38 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(1)-H(1) bond length is 0.93 Å. H(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one C(3) atom. Linkers: 9 [O]C(=O)c1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccc(cc1)C(=O)[O])c1ccc(cc1)C(=O)[O]. Metal clusters: 3 [C]1O[Co]23O[C]O[Co]4(O1)O[C]O[Co]1(O[C]O4)O[C]O[Co](O[C]O2)(O[C]O3)O[C]O1. RCSR code: the. The MOF has largest included sphere 15.37 A, density 0.85 g/cm3, surface area 4121.80 m2/g, accessible volume 0.75 cm3/g

UMOBEF06_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 1.37 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 1.38 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 1.39 Å. The C(8)-C(9) bond length is 1.39 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 1.39 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 1.48 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 1.38 Å. In the eighth C site, C(12) is bonded in a tetrahedral geometry to three equivalent H(6,7) and one O(3) atom. All C(12)-H(6,7) bond lengths are 0.98 Å. The C(12)-O(3) bond length is 1.48 Å. In the ninth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 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 trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the twelfth 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)-H(2) bond length is 0.95 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6,7) 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 water-like 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 9.75 A, density 0.70 g/cm3, surface area 4561.82 m2/g, accessible volume 0.87 cm3/g

ULIMIN_clean

Co3C46H42(NO)16 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one N(1), one N(7), one O(1), one O(2), one O(6), and one O(7) atom. The Co(1)-N(1) bond length is 2.12 Å. The Co(1)-N(7) bond length is 2.09 Å. The Co(1)-O(1) bond length is 2.09 Å. The Co(1)-O(2) bond length is 2.14 Å. The Co(1)-O(6) bond length is 2.16 Å. The Co(1)-O(7) bond length is 2.06 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent N(2), two equivalent N(5), and two equivalent O(3) atoms. Both Co(2)-N(2) bond lengths are 2.13 Å. Both Co(2)-N(5) bond lengths are 2.13 Å. Both Co(2)-O(3) bond lengths are 2.13 Å. There are twenty-three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(9) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.52 Å. The C(1)-C(9) 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(3), and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(4) atom. The C(3)-C(10) bond length is 1.39 Å. The C(3)-C(4) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(5) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(5) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(23), and one C(9) atom. The C(5)-C(10) bond length is 1.39 Å. The C(5)-C(23) bond length is 1.48 Å. The C(5)-C(9) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(8), one N(2), and one H(5) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(7) atom. The C(8)-C(11) bond length is 1.37 Å. The C(8)-C(14) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(1), one C(5), and one H(6) atom. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(7) atom. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(8), one N(3), and one H(8) atom. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(15) bond length is 1.50 Å. The C(12)-C(16) bond length is 1.36 Å. In the thirteenth C site, C(13) is bonded in a 2-coordinate geometry to one C(12), one N(1), and one H(9) atom. The C(13)-N(1) bond length is 1.32 Å. The C(13)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a water-like geometry to one C(20); one C(8); and two equivalent H(11,12) atoms. The C(14)-C(20) bond length is 1.50 Å. Both C(14)-H(11,12) bond lengths are 0.97 Å. In the fifteenth C site, C(15) is bonded in a water-like geometry to one C(12); one C(17); and two equivalent H(13,14) atoms. The C(15)-C(17) bond length is 1.50 Å. Both C(15)-H(13,14) bond lengths are 0.97 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(12), one N(4), and one H(15) atom. The C(16)-N(4) bond length is 1.33 Å. The C(16)-H(15) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(19) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(19) bond length is 1.34 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(17), one N(5), and one H(16) atom. The C(18)-N(5) bond length is 1.33 Å. The C(18)-H(16) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(17), one N(6), and one H(17) atom. The C(19)-N(6) bond length is 1.32 Å. The C(19)-H(17) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(14), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-C(22) bond length is 1.40 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one N(8), and one H(20) atom. The C(21)-N(8) bond length is 1.32 Å. The C(21)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a 3-coordinate geometry to one C(20), one N(7), and one H(21) atom. The C(22)-N(7) bond length is 1.33 Å. The C(22)-H(21) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(7), and one O(8) atom. The C(23)-O(7) bond length is 1.26 Å. The C(23)-O(8) bond length is 1.27 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Co(1), one C(13), and one N(4) atom. The N(1)-N(4) bond length is 1.34 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Co(2), one C(7), and one N(3) atom. The N(2)-N(3) bond length is 1.34 Å. In the third N site, N(3) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(2), and one H(4) atom. The N(3)-H(4) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(16), one N(1), and one H(10) atom. The N(4)-H(10) bond length is 0.86 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Co(2), one C(18), and one N(6) atom. The N(5)-N(6) bond length is 1.33 Å. In the sixth N site, N(6) is bonded in a 2-coordinate geometry to one C(19), one N(5), and one H(18) atom. The N(6)-H(18) bond length is 0.86 Å. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Co(1), one C(22), and one N(8) atom. The N(7)-N(8) bond length is 1.35 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one C(21), one N(7), and one H(19) atom. The N(8)-H(19) bond length is 0.86 Å. There are nineteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 0.82 Å. 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 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(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(4) atom. In the eleventh H site, H(11,12) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(13,14) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one N(6) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one N(8) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(21) atom. In the nineteenth H site, H(21) is bonded in a single-bond geometry to one C(22) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Co(1) and one H(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(6) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Co(1) and one H(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(1) and one C(23) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(23) atom. Linkers: 1 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Metal clusters: 4 O=[C]O[Co](O)(O)O[C]=O. The MOF has largest included sphere 5.00 A, density 1.27 g/cm3, surface area 4325.29 m2/g, accessible volume 0.35 cm3/g

OPEGIA_clean

In3P8(H6O11)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form InO6 octahedra that share corners with two equivalent P(1)HO3 tetrahedra, corners with two equivalent P(2)HO3 tetrahedra, and corners with two equivalent P(4)HO3 tetrahedra. The In(1)-O(11) bond length is 2.13 Å. The In(1)-O(2) bond length is 2.14 Å. The In(1)-O(3) bond length is 2.13 Å. The In(1)-O(4) bond length is 2.15 Å. The In(1)-O(7) bond length is 2.13 Å. The In(1)-O(9) bond length is 2.11 Å. In the second In site, In(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(8) atoms to form InO6 octahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. Both In(2)-O(1) bond lengths are 2.13 Å. Both In(2)-O(10) bond lengths are 2.11 Å. Both In(2)-O(8) bond lengths are 2.13 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one H(5), one O(2), one O(4), and one O(8) atom to form distorted PHO3 tetrahedra that share a cornercorner with one In(2)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. The P(1)-H(5) bond length is 1.33 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.52 Å. In the second P site, P(2) is bonded to one H(4), one O(10), one O(3), and one O(9) atom to form distorted PHO3 tetrahedra that share a cornercorner with one In(2)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-46°. The P(2)-H(4) bond length is 1.35 Å. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.52 Å. In the third P site, P(3) is bonded in a 5-coordinate geometry to one P(3), one H(6), one O(5), and two equivalent O(1) atoms. The P(3)-P(3) bond length is 1.33 Å. The P(3)-H(6) bond length is 1.37 Å. The P(3)-O(5) bond length is 1.57 Å. There is one shorter (1.38 Å) and one longer (1.42 Å) P(3)-O(1) bond length. In the fourth P site, P(4) is bonded to one H(3), one O(11), one O(6), and one O(7) atom to form distorted PHO3 tetrahedra that share corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-37°. The P(4)-H(3) bond length is 1.31 Å. The P(4)-O(11) bond length is 1.49 Å. The P(4)-O(6) bond length is 1.54 Å. The P(4)-O(7) bond length is 1.49 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 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one P(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one P(3) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one In(2) and two equivalent P(3) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one P(3) and one H(1) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one P(4) and one H(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one In(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one In(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one In(1) and one P(4) atom. Linkers: 2 O[PH]12O[PH]1(O)O2. Metal clusters: 12 [In]. The MOF has largest included sphere 5.19 A, density 2.51 g/cm3, surface area 2280.32 m2/g, accessible volume 0.15 cm3/g

FELWIE_clean

CaTmH12(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 2.32 Å. Tm(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Tm(1)-O(3) bond lengths are 2.42 Å. All Tm(1)-O(1) bond lengths are 2.34 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one H(1), one H(2), and one O(3) atom. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. The C(1)-O(3) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.25 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(1) 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 Tm(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 Tm(1) and two equivalent C(1) atoms. Linkers: 24 [O]C(=O)COCC([O])=O. Metal clusters: 8 [Ca] ,8 [Tm]. The MOF has largest included sphere 5.91 A, density 1.75 g/cm3, surface area 3156.74 m2/g, accessible volume 0.23 cm3/g

IYOSUM_clean

DyC24H12(NO2)3 crystallizes in the monoclinic C2/c space group. Dy(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 Dy(1)-O(1) bond length is 2.46 Å. The Dy(1)-O(2) bond length is 2.42 Å. The Dy(1)-O(4) bond length is 2.37 Å. The Dy(1)-O(5) bond length is 2.34 Å. The Dy(1)-O(6) bond length is 2.32 Å. There is one shorter (2.30 Å) and one longer (2.88 Å) Dy(1)-O(3) bond length. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(1)-C(10) bond length is 1.51 Å. The C(1)-O(5) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(15), one C(3), and one C(8) atom. The C(2)-C(15) bond length is 1.38 Å. The C(2)-C(3) bond length is 1.50 Å. The C(2)-C(8) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.24 Å. The C(3)-O(2) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(7) atom. The C(4)-C(12) bond length is 1.39 Å. The C(4)-C(13) bond length is 1.38 Å. The C(4)-C(7) bond length is 1.47 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(5)-C(11) bond length is 1.49 Å. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(10), one C(19), and one H(1) atom. The C(6)-C(10) bond length is 1.39 Å. The C(6)-C(19) bond length is 1.39 Å. The C(6)-H(1) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one N(2) atom. The C(7)-N(1) bond length is 1.35 Å. The C(7)-N(2) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(13), one C(2), and one H(2) atom. The C(8)-C(13) bond length is 1.38 Å. The C(8)-H(2) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(11) and one H(3) atom. The C(9)-C(11) bond length is 1.39 Å. The C(9)-H(3) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(16), and one C(6) atom. The C(10)-C(16) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(17), one C(5), and one C(9) atom. The C(11)-C(17) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(12)-H(4) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one H(5) atom. The C(13)-H(5) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(22), one N(1), and one N(3) atom. The C(14)-C(22) bond length is 1.49 Å. The C(14)-N(1) bond length is 1.35 Å. The C(14)-N(3) bond length is 1.33 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(2) and one H(6) atom. The C(15)-H(6) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(16)-H(7) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(11), one C(18), and one H(8) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(8) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(23), and one H(9) atom. The C(18)-C(23) bond length is 1.39 Å. The C(18)-H(9) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(22), one C(6), and one H(10) atom. The C(19)-C(22) bond length is 1.38 Å. The C(19)-H(10) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(22) and one H(11) atom. The C(20)-C(22) bond length is 1.40 Å. The C(20)-H(11) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(23), one N(2), and one N(3) atom. The C(21)-C(23) bond length is 1.49 Å. The C(21)-N(2) bond length is 1.33 Å. The C(21)-N(3) bond length is 1.34 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(14), one C(19), and one C(20) atom. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(24) atom. The C(23)-C(24) bond length is 1.39 Å. In the twenty-fourth C site, C(24) is bonded in a single-bond geometry to one C(23) and one H(12) atom. The C(24)-H(12) bond length is 0.95 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(14) and one C(7) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(21) and one C(7) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(14) and one C(21) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(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(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) 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(20) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. There are six 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(3) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Dy(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Dy(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccc(cc1)C(=O)[O])c1ccc(cc1)C(=O)[O]. Metal clusters: 4 [C]1O[Dy]234(O1)O[C]O[Dy]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: esg. The MOF has largest included sphere 6.19 A, density 0.94 g/cm3, surface area 3789.11 m2/g, accessible volume 0.69 cm3/g

NUCCEV_clean

CuC24H22(NO)4 is Indium-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eight CuC24H22(NO)4 clusters. Cu(1) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(1) atoms. Both Cu(1)-N(2) bond lengths are 2.00 Å. Both Cu(1)-O(1) bond lengths are 1.93 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(3) and one H(2,8) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-H(2,8) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(2)-C(5) bond length is 1.48 Å. The C(2)-C(6) bond length is 1.41 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(9) atom. The C(3)-C(11) 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(5) and one H(3,4) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(3,4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(5)-C(8) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(12), one C(2), and one N(2) atom. The C(6)-C(12) bond length is 1.50 Å. The C(6)-N(2) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(10), one C(2), and one N(1) atom. The C(7)-C(10) bond length is 1.49 Å. The C(7)-N(1) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(5) and one H(3,4) atom. The C(8)-H(3,4) 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(3), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.27 Å. The C(9)-O(2) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(7); one H(5); and two equivalent H(6,7) atoms. The C(10)-H(5) bond length is 0.96 Å. Both C(10)-H(6,7) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(3) and one H(2,8) atom. The C(11)-H(2,8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(9,10,11) atoms. All C(12)-H(9,10,11) bond lengths are 0.96 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one C(7), one N(2), and one H(1) atom. The N(1)-N(2) bond length is 1.36 Å. The N(1)-H(1) bond length is 0.86 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(1), one C(6), and one N(1) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2,8) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(9,10,11) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cu(1) and one C(9) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(9) atom. Linkers: 16 Cc1n[nH]c(C)c1-c1ccc(C([O])=O)cc1. Metal clusters: 8 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 6.53 A, density 1.00 g/cm3, surface area 5013.81 m2/g, accessible volume 0.43 cm3/g

MAKRAU_clean

KNiC39N4H22O9(CH)7(CH2CO)3 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of fourteen 02329_fluka molecules, six dimethyl ether molecules, and one KNiC39N4H22O9 cluster. In the KNiC39N4H22O9 cluster, K(1) is bonded in a 7-coordinate geometry to one O(12), one O(2), one O(5), one O(6), one O(7), and two equivalent O(9) atoms. The K(1)-O(12) bond length is 2.84 Å. The K(1)-O(2) bond length is 2.70 Å. The K(1)-O(5) bond length is 2.85 Å. The K(1)-O(6) bond length is 2.99 Å. The K(1)-O(7) bond length is 3.13 Å. There is one shorter (2.75 Å) and one longer (2.91 Å) K(1)-O(9) bond length. Ni(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 Ni(1)-N(1) bond length is 1.94 Å. The Ni(1)-N(2) bond length is 1.93 Å. The Ni(1)-N(3) bond length is 1.95 Å. The Ni(1)-N(4) bond length is 1.94 Å. There are thirty-nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(20), and one N(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-C(20) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.43 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-N(1) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(21), one C(4), and one C(6) atom. The C(5)-C(21) bond length is 1.50 Å. The C(5)-C(6) bond length is 1.38 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 1.42 Å. The C(6)-N(2) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(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(9) and one H(4) atom. The C(8)-C(9) bond length is 1.44 Å. 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(8), and one N(2) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(2) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(29), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(29) bond length is 1.49 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(3) atom. The C(11)-C(12) bond length is 1.43 Å. The C(11)-N(3) 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(5) atom. The C(12)-H(5) 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(6) atom. The C(13)-C(14) bond length is 1.43 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one N(3) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-N(3) bond length is 1.39 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(37) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-C(37) bond length is 1.49 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 N(4) atom. The C(16)-C(17) bond length is 1.42 Å. The C(16)-N(4) bond length is 1.39 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(7) atom. The C(17)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(18)-C(19) bond length is 1.45 Å. The C(18)-H(8) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(4) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-N(4) bond length is 1.36 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(1), one C(19), and one C(45) atom. The C(20)-C(45) bond length is 1.50 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(5) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-C(26) bond length is 1.38 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(9) atom. The C(22)-H(9) bond length is 0.93 Å. In the twenty-third C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(12) atom. The C(26)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(28)-O(2) bond length is 1.17 Å. The C(28)-O(3) bond length is 1.27 Å. In the twenty-fifth C site, C(29) is bonded in a trigonal planar geometry to one C(10), one C(30), and one C(34) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-C(34) bond length is 1.39 Å. In the twenty-sixth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(16) atom. The C(30)-H(16) bond length is 0.93 Å. In the twenty-seventh C site, C(34) is bonded in a distorted single-bond geometry to one C(29) and one H(19) atom. The C(34)-H(19) bond length is 0.93 Å. In the twenty-eighth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(36)-O(5) bond length is 1.23 Å. The C(36)-O(6) bond length is 1.25 Å. In the twenty-ninth C site, C(37) is bonded in a trigonal planar geometry to one C(15), one C(38), and one C(42) atom. The C(37)-C(38) bond length is 1.37 Å. The C(37)-C(42) bond length is 1.38 Å. In the thirtieth C site, C(38) is bonded in a distorted single-bond geometry to one C(37), one C(39), and one H(22) atom. The C(38)-C(39) bond length is 1.38 Å. The C(38)-H(22) bond length is 0.93 Å. In the thirty-first C site, C(39) is bonded in a distorted trigonal planar geometry to one C(38), one C(40), and one H(23) atom. The C(39)-C(40) bond length is 1.37 Å. The C(39)-H(23) bond length is 0.93 Å. In the thirty-second C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one O(7) atom. The C(40)-O(7) bond length is 1.38 Å. In the thirty-third C site, C(42) is bonded in a distorted single-bond geometry to one C(37) and one H(25) atom. The C(42)-H(25) bond length is 0.93 Å. In the thirty-fourth C site, C(43) is bonded in a distorted trigonal non-coplanar geometry to one C(44); two equivalent H(26,27); and one O(7) atom. The C(43)-C(44) bond length is 1.51 Å. Both C(43)-H(26,27) bond lengths are 0.97 Å. The C(43)-O(7) bond length is 1.40 Å. In the thirty-fifth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(43), one O(8), and one O(9) atom. The C(44)-O(8) bond length is 1.30 Å. The C(44)-O(9) bond length is 1.19 Å. In the thirty-sixth C site, C(45) is bonded in a trigonal planar geometry to one C(20), one C(46), and one C(50) atom. The C(45)-C(46) bond length is 1.37 Å. The C(45)-C(50) bond length is 1.39 Å. In the thirty-seventh C site, C(46) is bonded in a distorted single-bond geometry to one C(45) and one H(29) atom. The C(46)-H(29) bond length is 0.93 Å. In the thirty-eighth C site, C(50) is bonded in a distorted single-bond geometry to one C(45) and one H(32) atom. The C(50)-H(32) bond length is 0.93 Å. In the thirty-ninth C site, C(52) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(52)-O(11) bond length is 1.32 Å. The C(52)-O(12) bond length is 1.18 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(6), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(11), and one C(14) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ni(1), one C(16), and one C(19) atom. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) 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(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one O(3) atom. The H(15)-O(3) bond length is 0.82 Å. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(34) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one C(38) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(39) atom. In the sixteenth H site, H(25) is bonded in a single-bond geometry to one C(42) atom. In the seventeenth H site, H(26,27) is bonded in a single-bond geometry to one C(43) atom. In the eighteenth H site, H(28) is bonded in a single-bond geometry to one O(8) atom. The H(28)-O(8) bond length is 0.82 Å. In the nineteenth H site, H(29) is bonded in a single-bond geometry to one C(46) atom. In the twentieth H site, H(32) is bonded in a single-bond geometry to one C(50) atom. In the twenty-first H site, H(35) is bonded in a single-bond geometry to one O(11) atom. The H(35)-O(11) bond length is 0.82 Å. There are nine inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 150 degrees geometry to one K(1) and one C(28) atom. In the second O site, O(3) is bonded in a water-like geometry to one C(28) and one H(15) atom. In the third O site, O(5) is bonded in a single-bond geometry to one K(1) and one C(36) atom. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to one K(1) and one C(36) atom. In the fifth O site, O(7) is bonded in a bent 120 degrees geometry to one K(1), one C(40), and one C(43) atom. In the sixth O site, O(8) is bonded in a water-like geometry to one C(44) and one H(28) atom. In the seventh O site, O(9) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(44) atom. In the eighth O site, O(11) is bonded in a water-like geometry to one C(52) and one H(35) atom. In the ninth O site, O(12) is bonded in a single-bond geometry to one K(1) and one C(52) atom. Linkers: 1 OC(=O)COc1ccc(cc1)C1=c2ccc3=C(C4=[N]5[Ni@]6([N]7=C1C=CC7=C(c1ccc(cc1)OCC(=O)[O])c1n6c(C(=C5C=C4)c4ccc(cc4)[O])cc1)n23)c1ccc(cc1)OCC(=O)O ,1 OC(=O)COc1ccc(cc1)C1=c2ccc3=C(C4=[N]5[Ni@@]6([N]7=C1C=CC7=C(c1ccc(cc1)OCC(=O)O)c1n6c(C(=C5C=C4)c4ccc(cc4)[O])cc1)n23)c1ccc(cc1)OCC(=O)[O]. Metal clusters: 1 O=[C]O.O=[C]O.O[C]O[K].O[C]O[K].[O]CC(=O)O.[O]CC(=O)O.[O][C]=O.[O][C]=O. RCSR code: kgd. The MOF has largest included sphere 7.29 A, density 1.08 g/cm3, surface area 4459.08 m2/g, accessible volume 0.38 cm3/g

EJESUJ_clean

NaEu2C56(N2O5)6 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(11) and two equivalent O(8) atoms. Both Na(1)-O(11) bond lengths are 2.85 Å. Both Na(1)-O(8) bond lengths are 2.39 Å. Eu(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The Eu(1)-O(10) bond length is 2.51 Å. The Eu(1)-O(11) bond length is 2.43 Å. The Eu(1)-O(3) bond length is 2.42 Å. The Eu(1)-O(4) bond length is 2.45 Å. The Eu(1)-O(5) bond length is 2.49 Å. The Eu(1)-O(7) bond length is 2.38 Å. The Eu(1)-O(8) bond length is 2.56 Å. The Eu(1)-O(9) bond length is 2.47 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(3) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.21 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) 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 1.42 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(6) atom. The C(4)-C(5) bond length is 1.43 Å. The C(4)-N(6) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(4) and one C(6) atom. The C(5)-C(6) bond length is 1.41 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 1.40 Å. The C(6)-C(8) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(8)-O(4) bond length is 1.24 Å. The C(8)-O(5) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one N(1), one N(3), and one N(6) atom. The C(9)-N(1) bond length is 1.36 Å. The C(9)-N(3) bond length is 1.35 Å. The C(9)-N(6) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one N(2), one N(3), and one N(5) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-N(3) bond length is 1.34 Å. The C(10)-N(5) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(4) atom. The C(11)-N(1) bond length is 1.32 Å. The C(11)-N(2) bond length is 1.34 Å. The C(11)-N(4) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(13), one C(17), and one N(5) atom. The C(12)-C(13) bond length is 1.47 Å. The C(12)-C(17) bond length is 1.42 Å. The C(12)-N(5) bond length is 1.38 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 1.37 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.45 Å. The C(14)-C(19) bond length is 1.44 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(14) and one C(16) atom. The C(15)-C(16) bond length is 1.37 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(18) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(18) bond length is 1.48 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(12) and one C(16) atom. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(6), and one O(7) atom. The C(18)-O(6) bond length is 1.21 Å. The C(18)-O(7) bond length is 1.24 Å. In the nineteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(14), one O(8), and one O(9) atom. The C(19)-O(8) bond length is 1.25 Å. The C(19)-O(9) bond length is 1.26 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one C(25), and one N(4) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-C(25) bond length is 1.33 Å. The C(20)-N(4) bond length is 1.40 Å. In the twenty-first C site, C(21) is bonded in a bent 120 degrees geometry to one C(20) and one C(22) atom. The C(21)-C(22) bond length is 1.38 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-C(27) bond length is 1.52 Å. In the twenty-third C site, C(23) is bonded in a bent 120 degrees geometry to one C(22) and one C(24) atom. The C(23)-C(24) bond length is 1.30 Å. In the twenty-fourth C site, C(24) is bonded in a 4-coordinate geometry to one C(23), one C(25), one C(26), and one C(28) atom. The C(24)-C(25) bond length is 1.46 Å. The C(24)-C(26) bond length is 1.47 Å. The C(24)-C(28) bond length is 1.51 Å. In the twenty-fifth C site, C(25) is bonded in a bent 120 degrees geometry to one C(20) and one C(24) atom. In the twenty-sixth C site, C(26) is bonded in a 6-coordinate geometry to one C(24), one C(28), one O(12), one O(14), one O(15), and one O(2) atom. The C(26)-C(28) bond length is 1.33 Å. The C(26)-O(12) bond length is 1.34 Å. The C(26)-O(14) bond length is 1.32 Å. The C(26)-O(15) bond length is 1.45 Å. The C(26)-O(2) bond length is 1.45 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(22), one O(10), and one O(11) atom. The C(27)-O(10) bond length is 1.25 Å. The C(27)-O(11) bond length is 1.21 Å. In the twenty-eighth C site, C(28) is bonded in a 3-coordinate geometry to one C(24), one C(26), and one O(15) atom. The C(28)-O(15) bond length is 1.30 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(11) and one C(9) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(10) and one C(11) atom. In the third N site, N(3) is bonded in a water-like geometry to one C(10) and one C(9) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(11) and one C(20) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(10) and one C(12) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(4) and one C(9) atom. There are fifteen inequivalent O sites. In the first O site, O(2) is bonded in a 2-coordinate geometry to one C(26) and one O(14) atom. The O(2)-O(14) bond length is 1.02 Å. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the third O site, O(4) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(8) atom. In the fourth O site, O(5) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(8) atom. In the fifth O site, O(7) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(18) atom. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Eu(1), and one C(19) atom. In the seventh O site, O(9) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(19) atom. In the eighth O site, O(10) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(27) atom. In the ninth O site, O(6) is bonded in a single-bond geometry to one C(18) atom. In the tenth O site, O(12) is bonded in a single-bond geometry to one C(26) atom. In the eleventh O site, O(13) is bonded in a single-bond geometry to one O(14) atom. The O(13)-O(14) bond length is 0.91 Å. In the twelfth O site, O(14) is bonded in a single-bond geometry to one C(26), one O(13), and one O(2) atom. In the thirteenth O site, O(15) is bonded in a distorted single-bond geometry to one C(26) and one C(28) atom. In the fourteenth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Eu(1), and one C(27) atom. In the fifteenth O site, O(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 2 [O]C(=O)C1=[C][C@]2([C]/C(=N\[C]3=[N]=[C](=[N]=[C](=[N]=3)[N]C3=[C]C(=[C]C(=[C]3)C(=O)[O])C(=O)[O])[N]C3=[C]C(=[C]C(=[C]3)C(=O)[O])C(=O)[O])/[C]1)[C@]13[C@]2(OOO1)OO3 ,2 [O]OO[C@]1([C]OO1)C1=[C]C(=[C]C(=[C]1)[N][C]1=[N]=[C](=[N]=[C](=[N]=1)[N]C1=[C]C(=[C]C(=[C]1)C(=O)[O])C(=O)[O])[N]C1=[C]C(=[C]C(=[C]1)C(=O)[O])C(=O)[O])C(=O)[O] ,1 [O]OO[C@@]1([C]OO1)C1=[C]C(=[C]C(=[C]1)[N][C]1=[N]=[C](=[N]=[C](=[N]=1)[N]C1=[C]C(=[C]C(=[C]1)C(=O)[O])C(=O)[O])[N]C1=[C]C(=[C]C(=[C]1)C(=O)[O])C(=O)[O])C(=O)[O] ,2 [O]OO[C@@]1([C]OO1)C1=[C]C(=[C]C(=[C]1)C(=O)[O])[N][C]1=[N]=[C](=[N]=[C](=[N]=1)[N]C1=[C]C(=[C]C(=[C]1)C(=O)[O])C(=O)[O])[N]C1=[C]C(=[C]C(=[C]1)C(=O)[O])C(=O)[O] ,1 [O]C(=O)C1=[C][C@]2([C]=C([C]1)[N][C]1=[N]=[C](=[N]=[C](=[N]=1)[N]C1=[C]C(=[C]C(=[C]1)C(=O)[O])C(=O)[O])[N]C1=[C]C(=[C]C(=[C]1)C(=O)[O])C(=O)[O])[C@]13[C@]2(OOO1)OO3. Metal clusters: 4 O=[C]O[Eu]1(O[C]=O)(O[C]=O)(O[C]=O)O[C]O1.O=[C]O[Eu]1(O[C]O[Na])(O[C]=O)(O[C]=O)O[C]O1. RCSR code: ant. The MOF has largest included sphere 12.75 A, density 0.62 g/cm3, surface area 3680.64 m2/g, accessible volume 1.25 cm3/g

CIPCUB_clean

AgCdC26H12I2(NO4)2(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a AgCdC26H12I2(NO4)2 framework. In the AgCdC26H12I2(NO4)2 framework, Ag(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(2), one O(2), one O(5), and one I(1) atom. The Ag(1)-N(1) bond length is 2.29 Å. The Ag(1)-N(2) bond length is 2.37 Å. The Ag(1)-O(2) bond length is 2.70 Å. The Ag(1)-O(5) bond length is 2.52 Å. The Ag(1)-I(1) bond length is 2.76 Å. Cd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Cd(1)-O(1) bond length is 2.25 Å. The Cd(1)-O(2) bond length is 2.69 Å. The Cd(1)-O(3) bond length is 2.29 Å. The Cd(1)-O(5) bond length is 2.36 Å. The Cd(1)-O(6) bond length is 2.47 Å. The Cd(1)-O(7) bond length is 2.26 Å. The Cd(1)-O(8) bond length is 2.58 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one N(1) atom. The C(1)-C(15) bond length is 1.42 Å. The C(1)-C(17) bond length is 1.41 Å. The C(1)-N(1) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(10) and one H(13) atom. The C(2)-C(10) bond length is 1.40 Å. The C(2)-H(13) bond length is 0.93 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(14), one O(2), and one O(7) atom. The C(3)-C(14) bond length is 1.51 Å. The C(3)-O(2) bond length is 1.22 Å. The C(3)-O(7) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(20), one C(23), and one H(2) atom. The C(4)-C(20) bond length is 1.34 Å. The C(4)-C(23) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(5), and one O(6) atom. The C(5)-C(20) bond length is 1.52 Å. The C(5)-O(5) bond length is 1.29 Å. The C(5)-O(6) bond length is 1.21 Å. In the sixth C site, C(6) is bonded in a 2-coordinate geometry to one N(1) and one H(3) atom. The C(6)-N(1) bond length is 1.36 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(11), one C(22), and one C(27) atom. The C(7)-C(11) bond length is 1.50 Å. The C(7)-C(22) bond length is 1.40 Å. The C(7)-C(27) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(1), and one O(4) atom. The C(8)-C(16) bond length is 1.52 Å. The C(8)-O(1) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(15), one C(2), and one C(28) atom. The C(10)-C(15) bond length is 1.41 Å. The C(10)-C(28) bond length is 1.37 Å. In the tenth C site, C(11) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(8) atom. The C(11)-O(3) bond length is 1.28 Å. The C(11)-O(8) bond length is 1.26 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(12)-N(2) bond length is 1.31 Å. The C(12)-H(11) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(8) atom. The C(13)-C(16) bond length is 1.38 Å. The C(13)-C(20) bond length is 1.39 Å. The C(13)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(19), one C(27), and one C(3) atom. The C(14)-C(19) bond length is 1.39 Å. The C(14)-C(27) bond length is 1.37 Å. In the fourteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(1), one C(10), and one N(2) atom. The C(15)-N(2) bond length is 1.38 Å. In the fifteenth C site, C(16) is bonded in a trigonal planar geometry to one C(13), one C(25), and one C(8) atom. The C(16)-C(25) bond length is 1.41 Å. In the sixteenth C site, C(17) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(26) atom. The C(17)-C(21) bond length is 1.38 Å. The C(17)-C(26) bond length is 1.46 Å. In the seventeenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(24), and one H(14) atom. The C(19)-C(24) bond length is 1.38 Å. The C(19)-H(14) bond length is 0.93 Å. In the eighteenth C site, C(20) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(5) atom. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the twentieth C site, C(22) is bonded in a single-bond geometry to one C(24), one C(7), and one H(4) atom. The C(22)-C(24) bond length is 1.37 Å. The C(22)-H(4) bond length is 0.93 Å. In the twenty-first C site, C(23) is bonded in a trigonal planar geometry to one C(25), one C(4), and one I(2) atom. The C(23)-C(25) bond length is 1.35 Å. The C(23)-I(2) bond length is 2.14 Å. In the twenty-second C site, C(24) is bonded in a trigonal planar geometry to one C(19), one C(22), and one I(1) atom. The C(24)-I(1) bond length is 2.12 Å. In the twenty-third C site, C(25) is bonded in a distorted single-bond geometry to one C(16), one C(23), and one H(6) atom. The C(25)-H(6) bond length is 0.93 Å. In the twenty-fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(17) and one H(7) atom. The C(26)-H(7) bond length is 0.93 Å. In the twenty-fifth C site, C(27) is bonded in a distorted single-bond geometry to one C(14), one C(7), and one H(12) atom. The C(27)-H(12) bond length is 0.93 Å. In the twenty-sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(28)-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 Ag(1), one C(1), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(12), and one C(15) atom. There are twelve inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(22) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(28) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(25) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(26) atom. In the seventh H site, H(8) 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(21) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(27) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(2) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. There are eight 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(8) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ag(1), one Cd(1), and one C(3) atom. In the third O site, O(6) is bonded in a distorted single-bond geometry to one Cd(1) and one C(5) atom. In the fourth O site, O(7) is bonded in a water-like geometry to one Cd(1) and one C(3) atom. In the fifth O site, O(3) is bonded in a water-like geometry to one Cd(1) and one C(11) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the seventh O site, O(5) is bonded in a distorted single-bond geometry to one Ag(1), one Cd(1), and one C(5) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cd(1) and one C(11) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a water-like geometry to one Ag(1) and one C(24) atom. In the second I site, I(2) is bonded in a single-bond geometry to one C(23) atom. Linkers: 8 [O]C(=O)c1cc(I)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Cd]1(O[C]=O)(O[C]=O)O[C]O1.[Ag]. RCSR code: sql. The MOF has largest included sphere 4.79 A, density 1.73 g/cm3, surface area 3195.89 m2/g, accessible volume 0.27 cm3/g

TOXNEB_clean

AlC8H4O5 crystallizes in the tetragonal I4_122 space group. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Al(1)-O(1) bond lengths are 1.88 Å. Both Al(1)-O(2) bond lengths are 1.87 Å. Both Al(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 1.39 Å. The C(4)-H(3) bond length is 1.05 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 1.51 Å. Both C(5)-C(3) bond lengths are 1.39 Å. In the third 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 1.45 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the 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 1.39 Å. In the fifth 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 1.05 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 0.92 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 Al(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Al(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 [Al]. The MOF has largest included sphere 7.01 A, density 1.07 g/cm3, surface area 3601.23 m2/g, accessible volume 0.51 cm3/g

UBOGAV_clean

U3Cu2P4H12(C6O5)4(CH)4 crystallizes in the triclinic P-1 space group. The structure consists of four 02329_fluka molecules inside a U3Cu2P4H12(C6O5)4 framework. In the U3Cu2P4H12(C6O5)4 framework, there are two inequivalent U sites. In the first U site, U(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. The U(1)-O(1) bond length is 2.30 Å. The U(1)-O(3) bond length is 2.28 Å. The U(1)-O(4) bond length is 2.47 Å. There is one shorter (2.37 Å) and one longer (2.53 Å) U(1)-O(5) bond length. In the second U site, U(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(6) atoms. Both U(2)-O(2) bond lengths are 2.28 Å. Both U(2)-O(6) bond lengths are 2.28 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(7), one O(8), and one O(9) atom. The Cu(1)-O(10) bond length is 1.94 Å. The Cu(1)-O(7) bond length is 1.96 Å. The Cu(1)-O(8) bond length is 1.96 Å. The Cu(1)-O(9) bond length is 1.96 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one P(1) 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)-P(1) bond length is 1.80 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(7) 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(2) atom. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(7), and one O(8) atom. The C(7)-O(7) bond length is 1.28 Å. The C(7)-O(8) bond length is 1.28 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(9), and one P(2) atom. The C(8)-C(13) bond length is 1.41 Å. The C(8)-C(9) bond length is 1.38 Å. The C(8)-P(2) bond length is 1.80 Å. In the eighth 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 1.38 Å. The C(9)-H(5) bond length is 0.95 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 1.39 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(6) atom. The C(11)-H(6) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(10), and one O(9) atom. The C(14)-O(10) bond length is 1.24 Å. The C(14)-O(9) bond length is 1.27 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one C(1), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.53 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 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 1.52 Å. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.53 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(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(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one U(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one U(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one U(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent U(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one U(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(14) atom. Linkers: 4 [O]C(=O)c1cccc(P([O])([O])=O)c1. Metal clusters: 3 [U] ,1 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 5.08 A, density 2.29 g/cm3, surface area 2365.98 m2/g, accessible volume 0.22 cm3/g

SETSIV_clean

Cr3Zn3C54N6H30O25 crystallizes in the hexagonal P-62m space group. Cr(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing CrO5 square pyramids. The Cr(1)-O(2) bond length is 1.92 Å. All Cr(1)-O(1) bond lengths are 1.97 Å. Zn(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent O(4) atoms. Both Zn(1)-N(1) bond lengths are 2.05 Å. Both Zn(1)-O(4) bond lengths are 1.95 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(7), and one H(1) atom. The C(1)-C(2) bond length is 1.34 Å. The C(1)-C(7) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.94 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 1.33 Å. The C(2)-H(2) bond length is 0.94 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7) and two equivalent O(1) atoms. The C(6)-C(7) bond length is 1.50 Å. Both C(6)-O(1) bond lengths are 1.25 Å. In the fourth C site, C(7) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(1) atoms. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(4) and one H(3) atom. Both C(5)-C(4) bond lengths are 1.39 Å. The C(5)-H(3) bond length is 0.94 Å. In the sixth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-O(3) bond length is 1.22 Å. The C(3)-O(4) bond length is 1.27 Å. In the seventh C site, C(4) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(5) atoms. N(1) is bonded in a trigonal planar geometry to one Zn(1) and two equivalent C(2) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(3) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH]=[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]N([CH])[Zn].[C][CH].[C][CH].[C][C].[C][C][C].[C][N].[C][N][CH].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Zn].[O][Zn].[O][Zn].[O][Zn].[O][Zn][O].[O][Zn][O].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]. Metal clusters: 1 [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 10.19 A, density 0.70 g/cm3, surface area 3932.71 m2/g, accessible volume 0.93 cm3/g

SISFEH_clean

SrNiC14H10(NO5)2 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(5) atoms. Both Sr(1)-O(2) bond lengths are 2.57 Å. Both Sr(1)-O(4) bond lengths are 2.47 Å. There are two shorter (2.62 Å) and two longer (2.83 Å) Sr(1)-O(5) bond lengths. Ni(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Ni(1)-N(1) bond lengths are 2.03 Å. Both Ni(1)-O(1) bond lengths are 2.04 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one N(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.51 Å. The C(1)-N(1) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(3) atom. The C(2)-H(3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(5) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(5) 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(1), 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 1.23 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 1.24 Å. The C(7)-O(4) bond length is 1.23 Å. N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.85 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sr(1) and one C(6) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a water-like geometry to two equivalent Sr(1), one H(1), and one H(2) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)nc1. Metal clusters: 2 [Sr] ,2 [Ni]. The MOF has largest included sphere 4.42 A, density 1.61 g/cm3, surface area 3500.15 m2/g, accessible volume 0.23 cm3/g

ADATUW_clean

Ag3H60(C33N10)2(CH)12 crystallizes in the cubic I2_13 space group. The structure consists of forty-eight 02329_fluka molecules inside a Ag3H60(C33N10)2 framework. In the Ag3H60(C33N10)2 framework, Ag(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(3) atoms. Both Ag(1)-N(1) bond lengths are 2.20 Å. Both Ag(1)-N(3) bond lengths are 2.38 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(2) bond length is 0.93 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(4)-C(5) bond length is 1.44 Å. The C(4)-H(5) 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 N(1), and one N(2) atom. The C(5)-N(1) bond length is 1.44 Å. The C(5)-N(2) bond length is 1.36 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one N(3) atom. The C(6)-C(7) bond length is 1.58 Å. The C(6)-C(8) bond length is 1.41 Å. The C(6)-N(3) bond length is 1.37 Å. In the fifth C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6), one H(6), one H(7), and one H(8) atom. The C(7)-H(6) bond length is 0.96 Å. The C(7)-H(7) bond length is 0.96 Å. The C(7)-H(8) bond length is 0.96 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(6), and one C(9) atom. The C(8)-C(13) bond length is 1.42 Å. The C(8)-C(9) bond length is 1.45 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(9)-H(9) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(10) atom. The C(10)-C(11) bond length is 1.31 Å. The C(10)-H(10) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(4) atom. The C(11)-C(12) bond length is 1.47 Å. The C(11)-N(4) bond length is 1.51 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(11) atom. The C(12)-C(13) bond length is 1.31 Å. The C(12)-H(11) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one H(12) atom. The C(13)-H(12) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to three equivalent C(11) atoms. In the second N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(5) atom. In the third N site, N(2) is bonded in a 1-coordinate geometry to one C(5), one N(3), and one H(1) atom. The N(2)-N(3) bond length is 1.36 Å. The N(2)-H(1) bond length is 0.86 Å. In the fourth N site, N(3) is bonded in a 3-coordinate geometry to one Ag(1), one C(6), and one N(2) atom. There are ten 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(1) 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(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(7) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(7) 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(12) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(13) atom. Linkers: 8 C/C(=N\Nc1ccccn1)c1ccc(N(c2ccc(/C(C)=N/Nc3ccccn3)cc2)c2ccc(/C(C)=N/Nc3ccccn3)cc2)cc1. Metal clusters: 12 [Ag]. The MOF has largest included sphere 10.35 A, density 0.64 g/cm3, surface area 4825.02 m2/g, accessible volume 1.08 cm3/g

WEDXAG_clean

EuCu3C17H11Br3(NO2)3CH crystallizes in the triclinic P-1 space group. The structure consists of four 02329_fluka molecules inside a EuCu3C17H11Br3(NO2)3 framework. In the EuCu3C17H11Br3(NO2)3 framework, there are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(6), and one O(8) atom. The Eu(1)-O(1) bond length is 2.32 Å. The Eu(1)-O(10) bond length is 2.39 Å. The Eu(1)-O(12) bond length is 2.38 Å. The Eu(1)-O(3) bond length is 2.62 Å. The Eu(1)-O(4) bond length is 2.46 Å. The Eu(1)-O(6) bond length is 2.33 Å. The Eu(1)-O(8) bond length is 2.35 Å. In the second Eu site, Eu(2) is bonded in a distorted trigonal bipyramidal geometry to one O(11), one O(2), one O(5), one O(7), and one O(9) atom. The Eu(2)-O(11) bond length is 2.38 Å. The Eu(2)-O(2) bond length is 2.39 Å. The Eu(2)-O(5) bond length is 2.32 Å. The Eu(2)-O(7) bond length is 2.33 Å. The Eu(2)-O(9) bond length is 2.33 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one N(1), one Br(1), and one Br(4) atom. The Cu(1)-N(1) bond length is 2.01 Å. The Cu(1)-Br(1) bond length is 2.40 Å. The Cu(1)-Br(4) bond length is 2.38 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one N(2), one Br(1), one Br(2), and one Br(3) atom. The Cu(2)-N(2) bond length is 2.03 Å. The Cu(2)-Br(1) bond length is 2.42 Å. The Cu(2)-Br(2) bond length is 2.42 Å. The Cu(2)-Br(3) bond length is 3.01 Å. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one N(3), one Br(1), one Br(3), and one Br(4) atom. The Cu(3)-N(3) bond length is 1.97 Å. The Cu(3)-Br(1) bond length is 2.95 Å. The Cu(3)-Br(3) bond length is 2.43 Å. The Cu(3)-Br(4) bond length is 2.54 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one N(4), one Br(2), one Br(3), and one Br(4) atom. The Cu(4)-N(4) bond length is 2.01 Å. The Cu(4)-Br(2) bond length is 2.63 Å. The Cu(4)-Br(3) bond length is 2.42 Å. The Cu(4)-Br(4) bond length is 2.56 Å. In the fifth Cu site, Cu(5) is bonded in a 3-coordinate geometry to one N(5), one Br(5), and two equivalent Br(6) atoms. The Cu(5)-N(5) bond length is 1.99 Å. The Cu(5)-Br(5) bond length is 2.41 Å. There is one shorter (2.51 Å) and one longer (2.85 Å) Cu(5)-Br(6) bond length. In the sixth Cu site, Cu(6) is bonded in a distorted trigonal planar geometry to one N(6), one Br(5), and one Br(6) atom. The Cu(6)-N(6) bond length is 1.99 Å. The Cu(6)-Br(5) bond length is 2.36 Å. The Cu(6)-Br(6) bond length is 2.36 Å. There are thirty-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 1.50 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.36 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(5) and one H(2) atom. The C(4)-C(5) 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 trigonal planar geometry to one C(4), one N(1), and one H(3) atom. The C(5)-N(1) bond length is 1.37 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 C(2), one N(1), and one H(4) atom. The C(6)-N(1) bond length is 1.35 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-O(3) bond length is 1.24 Å. The C(7)-O(4) bond length is 1.29 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 1.40 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one H(5) atom. The C(9)-N(2) bond length is 1.32 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(10)-N(2) bond length is 1.31 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the twelfth 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 1.25 Å. The C(13)-O(6) bond length is 1.24 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.37 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-H(10) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(3), and one H(11) atom. The C(17)-N(3) bond length is 1.33 Å. The C(17)-H(11) bond length is 0.93 Å. In the seventeenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(3), and one H(12) atom. The C(18)-N(3) bond length is 1.34 Å. The C(18)-H(12) bond length is 0.93 Å. In the eighteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(7), and one O(8) atom. The C(19)-C(20) bond length is 1.47 Å. The C(19)-O(7) bond length is 1.23 Å. The C(19)-O(8) bond length is 1.26 Å. In the nineteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(24) bond length is 1.39 Å. In the twentieth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(4), and one H(13) atom. The C(21)-N(4) bond length is 1.34 Å. The C(21)-H(13) bond length is 0.93 Å. In the twenty-first C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one N(4), and one H(14) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-N(4) bond length is 1.34 Å. The C(22)-H(14) bond length is 0.93 Å. In the twenty-second C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(15) atom. The C(23)-H(15) bond length is 0.93 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. In the twenty-fourth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(10), and one O(9) atom. The C(25)-C(26) bond length is 1.50 Å. The C(25)-O(10) bond length is 1.26 Å. The C(25)-O(9) bond length is 1.26 Å. In the twenty-fifth 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 1.39 Å. The C(26)-C(30) bond length is 1.37 Å. In the twenty-sixth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(17) atom. The C(27)-H(17) bond length is 0.93 Å. In the twenty-seventh C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(19) atom. The C(29)-N(5) bond length is 1.33 Å. The C(29)-H(19) bond length is 0.93 Å. In the twenty-eighth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(5), and one H(20) atom. The C(30)-N(5) bond length is 1.34 Å. The C(30)-H(20) bond length is 0.93 Å. In the twenty-ninth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(11), and one O(12) atom. The C(31)-C(32) bond length is 1.51 Å. The C(31)-O(11) bond length is 1.24 Å. The C(31)-O(12) bond length is 1.26 Å. In the thirtieth C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(36) bond length is 1.37 Å. In the thirty-first C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(6), and one H(21) atom. The C(33)-N(6) bond length is 1.34 Å. The C(33)-H(21) bond length is 0.93 Å. In the thirty-second C site, C(34) is bonded in a distorted trigonal planar geometry to one C(35), one N(6), and one H(22) atom. The C(34)-C(35) bond length is 1.33 Å. The C(34)-N(6) bond length is 1.33 Å. The C(34)-H(22) bond length is 0.93 Å. In the thirty-third C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. In the thirty-fourth C site, C(36) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(36)-H(24) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(5), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(3), one C(17), and one C(18) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(4), one C(21), and one C(22) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(5), one C(29), and one C(30) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(6), one C(33), and one C(34) atom. There are twenty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the nineteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the twentieth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the twenty-first H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the twenty-second H site, H(24) is bonded in a single-bond geometry to one C(36) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Eu(2) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Eu(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Eu(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Eu(2) and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(13) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(19) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(19) atom. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Eu(2) and one C(25) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(25) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(31) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Eu(1) and one C(31) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Cu(2) and one Cu(4) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Cu(5) and one Cu(6) atom. In the sixth Br site, Br(6) is bonded in a 3-coordinate geometry to one Cu(6) and two equivalent Cu(5) atoms. Linkers: 12 [O]C(=O)c1cccnc1. Metal clusters: 4 [Eu] ,2 Br[Cu@]12[Cu]3[Cu@@]1(Br)[Cu]32(Br)Br ,1 Br[Cu](Br)[Cu][Cu][Cu](Br)Br. The MOF has largest included sphere 4.62 A, density 2.30 g/cm3, surface area 2914.37 m2/g, accessible volume 0.10 cm3/g

WOWMEC_clean

Ni2C14N2H8O9 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to one N(1), one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing NiNO4 square pyramids. The Ni(1)-N(1) bond length is 2.10 Å. The Ni(1)-O(1) bond length is 2.05 Å. The Ni(1)-O(3) bond length is 2.02 Å. The Ni(1)-O(4) bond length is 2.04 Å. The Ni(1)-O(5) bond length is 2.13 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(7) atom. The C(1)-C(4) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.51 Å. The C(1)-C(7) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(2)-C(7) bond length is 1.39 Å. The C(2)-H(3) 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(7), one O(1), and one O(2) atom. The C(3)-C(7) bond length is 1.51 Å. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(1), and one H(1) atom. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(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 1.25 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. N(1) is bonded in a trigonal planar geometry to one Ni(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(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) atom. The H(4)-O(5) bond length is 0.83 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(3) atom. In the third O site, O(5) is bonded in a water-like geometry to two equivalent Ni(1) and two equivalent H(4) atoms. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(5) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(5) atom. Linkers: 4 [O]C(=O)c1ccncc1C([O])=O. Metal clusters: 2 O.O=[C]O[Ni]1O[C]O[Ni](O[C]=O)O[C]O1. The MOF has largest included sphere 4.75 A, density 1.46 g/cm3, surface area 3280.09 m2/g, accessible volume 0.25 cm3/g

LASRIJ_clean

CoCu3H3(CO2)9 crystallizes in the cubic P2_13 space group. Co(1) is bonded in an octahedral geometry to three equivalent O(2) and three equivalent O(5) atoms. All Co(1)-O(2) bond lengths are 2.10 Å. All Co(1)-O(5) bond lengths are 2.07 Å. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(6), and two equivalent O(3) atoms. The Cu(1)-O(1) bond length is 1.93 Å. The Cu(1)-O(6) bond length is 1.96 Å. There is one shorter (1.91 Å) and one longer (2.00 Å) Cu(1)-O(3) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.44 Å. The C(1)-O(1) bond length is 1.33 Å. The C(1)-O(2) bond length is 1.20 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one C(1), one C(3), one O(3), and one O(4) atom. The C(2)-C(3) bond length is 1.46 Å. The C(2)-O(3) bond length is 1.35 Å. The C(2)-O(4) bond length is 1.44 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one O(5), and one O(6) atom. The C(3)-O(5) bond length is 1.30 Å. The C(3)-O(6) bond length is 1.30 Å. H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.82 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 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 trigonal non-coplanar geometry to two equivalent Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cu(1) and one C(3) atom. Linkers: 12 [O]C(=O)C([O])(O)C([O])=O. Metal clusters: 4 [Co] ,12 [Cu]. The MOF has largest included sphere 11.12 A, density 0.75 g/cm3, surface area 2706.22 m2/g, accessible volume 1.09 cm3/g

IWELIG01_clean

Co3C10H6(N4O3)2 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form edge-sharing CoN2O4 octahedra. The Co(1)-N(1) bond length is 2.09 Å. The Co(1)-N(2) bond length is 2.06 Å. The Co(1)-O(1) bond length is 2.06 Å. The Co(1)-O(2) bond length is 2.24 Å. There is one shorter (2.02 Å) and one longer (2.05 Å) Co(1)-O(3) bond length. In the second Co site, Co(2) is bonded to two equivalent N(3), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing CoN2O4 octahedra. Both Co(2)-N(3) bond lengths are 2.14 Å. Both Co(2)-O(1) bond lengths are 2.01 Å. Both Co(2)-O(2) bond lengths are 2.10 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(2), one N(4), and one O(2) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-N(4) bond length is 1.40 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one N(1) atom. The C(2)-N(1) bond length is 1.37 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(3)-N(1) bond length is 1.33 Å. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(2) and one N(3) atom. The C(4)-N(2) bond length is 1.34 Å. The C(4)-N(3) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(3) atom. The C(5)-N(3) bond length is 1.30 Å. The C(5)-N(4) bond length is 1.36 Å. The C(5)-H(3) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(3), and one C(4) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Co(2), one C(4), and one C(5) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one C(1), one C(5), and one H(1) atom. The N(4)-H(1) bond length is 0.86 Å. In the fourth N site, N(1) is bonded in a trigonal planar geometry to one Co(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 N(4) 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. There are three inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(1) atom. In the second O site, O(3) is bonded in an L-shaped geometry to two equivalent Co(1) atoms. In the third O site, O(1) is bonded in a water-like geometry to one Co(1) and one Co(2) atom. Linkers: 4 O=C1NC=NC2=NC=N[C]12 ,1 O=C1N[CH]N=C2[N]C=N[C]12 ,1 O=c1[nH]cnc2=[N]=CN=c12 ,1 O=C1N[CH]N=C2N=CN=C12. Metal clusters: 12 [Co]. The MOF has largest included sphere 4.69 A, density 1.87 g/cm3, surface area 2351.71 m2/g, accessible volume 0.19 cm3/g

OPAPUR_clean

Dy(CO2)3(C4N4H6S)2C4N3H4SNH2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 65901-92-0 molecules, two ammonia molecules, two C4N3H4S clusters, and one Dy(CO2)3 cluster. In each C4N3H4S cluster, there are four inequivalent C sites. In the first C site, C(11) is bonded in a water-like geometry to two equivalent H(15,16) and one S(2) atom. Both C(11)-H(15,16) bond lengths are 0.97 Å. The C(11)-S(2) bond length is 1.81 Å. In the second C site, C(13) is bonded in a distorted water-like geometry to one N(1), one N(5), and one S(2) atom. The C(13)-N(1) bond length is 1.36 Å. The C(13)-N(5) bond length is 1.30 Å. The C(13)-S(2) bond length is 1.74 Å. In the third C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one N(1), and one N(2) atom. The C(14)-C(15) bond length is 1.49 Å. The C(14)-N(1) bond length is 1.36 Å. The C(14)-N(2) bond length is 1.31 Å. In the fourth C site, C(15) is bonded in a water-like geometry to one C(14) and two equivalent H(17,18) atoms. Both C(15)-H(17,18) bond lengths are 0.97 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one C(13) and one C(14) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one C(14) and one N(5) atom. The N(2)-N(5) bond length is 1.39 Å. In the third N site, N(5) is bonded in a distorted single-bond geometry to one C(13) and one N(2) atom. There are two inequivalent H sites. In the first H site, H(15,16) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(17,18) is bonded in a single-bond geometry to one C(15) atom. S(2) is bonded in a water-like geometry to one C(11) and one C(13) atom. In the Dy(CO2)3 cluster, Dy(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The Dy(1)-O(1) bond length is 2.37 Å. The Dy(1)-O(3) bond length is 2.41 Å. The Dy(1)-O(4) bond length is 2.33 Å. The Dy(1)-O(5) bond length is 2.53 Å. The Dy(1)-O(6) bond length is 2.49 Å. There is one shorter (2.32 Å) and one longer (2.66 Å) Dy(1)-O(2) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(4) bond length is 1.25 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(3)-O(2) bond length is 1.26 Å. The C(3)-O(3) bond length is 1.24 Å. In the third C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(12)-O(5) bond length is 1.24 Å. The C(12)-O(6) bond length is 1.27 Å. There are six 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 single-bond geometry to two equivalent Dy(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Dy(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Dy(1) and one C(12) atom. Linkers: 4 Nn1c(CCc2nnc(SCC([O])=O)n2N)nnc1SCC([O])=O. Metal clusters: 1 [C]1O[Dy]234(O1)O[C]O[Dy]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 4.78 A, density 1.62 g/cm3, surface area 3679.08 m2/g, accessible volume 0.24 cm3/g

REJVOS_clean

Mg(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(11) bond length is 2.09 Å. The Mg(1)-O(3) bond length is 2.10 Å. The Mg(1)-O(5) bond length is 2.07 Å. The Mg(1)-O(7) bond length is 2.10 Å. The Mg(1)-O(9) bond length is 2.06 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(8) atom to form edge-sharing MgO6 octahedra. The Mg(2)-O(1) bond length is 2.07 Å. The Mg(2)-O(11) bond length is 2.11 Å. The Mg(2)-O(3) bond length is 2.08 Å. The Mg(2)-O(6) bond length is 2.03 Å. The Mg(2)-O(7) bond length is 2.09 Å. The Mg(2)-O(8) bond length is 2.02 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Mg(3)-O(2) bond lengths are 2.05 Å. Both Mg(3)-O(4) bond lengths are 2.05 Å. Both Mg(3)-O(9) bond lengths are 2.11 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(5) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Mg(4)-O(10) bond lengths are 2.04 Å. Both Mg(4)-O(12) bond lengths are 2.05 Å. Both Mg(4)-O(5) bond lengths are 2.11 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.93 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 H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.93 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.93 Å. The C(3)-O(5) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.93 Å. The C(4)-O(7) bond length is 1.28 Å. The C(4)-O(8) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.93 Å. The C(5)-O(10) bond length is 1.23 Å. The C(5)-O(9) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.93 Å. The C(6)-O(11) bond length is 1.28 Å. The C(6)-O(12) bond length is 1.23 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one Mg(4), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(1), one Mg(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mg(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mg(4) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mg]. The MOF has largest included sphere 4.89 A, density 1.39 g/cm3, surface area 3503.96 m2/g, accessible volume 0.35 cm3/g

AVAQIX01_clean

CdC12H8(NO2)2 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CdC12H8(NO2)2 clusters. Cd(1) is bonded in a pentagonal pyramidal geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.38 Å. The Cd(1)-N(2) bond length is 2.35 Å. The Cd(1)-O(1) bond length is 2.40 Å. The Cd(1)-O(2) bond length is 2.42 Å. The Cd(1)-O(3) bond length is 2.53 Å. The Cd(1)-O(4) bond length is 2.34 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 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.38 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) and one H(1,4) atom. The C(3)-H(1,4) bond length is 0.95 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 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(1,4) atom. The C(6)-H(1,4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a 2-coordinate 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. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(6) 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 1.39 Å. The C(9)-C(12) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(9) and one H(7) atom. The C(10)-H(7) 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(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 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. 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(4), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(11), and one C(7) atom. There are seven inequivalent H sites. In the first H site, H(1,4) 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(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(10) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(12) 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: 16 [O]C(=O)c1ccncc1. Metal clusters: 8 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 5.36 A, density 1.33 g/cm3, surface area 3903.05 m2/g, accessible volume 0.32 cm3/g

WEYQAU03_clean

MnH3(C3O2)3 crystallizes in the orthorhombic Pbca space group. Mn(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 2.19 Å. The Mn(1)-O(2) bond length is 2.37 Å. The Mn(1)-O(3) bond length is 2.24 Å. The Mn(1)-O(4) bond length is 2.12 Å. The Mn(1)-O(5) bond length is 2.15 Å. The Mn(1)-O(6) bond length is 2.30 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(5), one C(8), and one H(1) atom. The C(1)-C(5) bond length is 1.39 Å. The C(1)-C(8) 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 distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(2)-C(5) bond length is 1.50 Å. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(2) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(9), one O(3), and one O(6) atom. The C(4)-C(9) bond length is 1.50 Å. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(6) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(8), one O(4), and one O(5) atom. The C(6)-C(8) bond length is 1.50 Å. The C(6)-O(4) bond length is 1.26 Å. The C(6)-O(5) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(8), one C(9), and one H(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.39 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(7) atom. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(7) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mn(1) and one C(2) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Mn(1) and one C(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Mn(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 120 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(6) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(4) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Mn]23(O1)(O[C]O2)O[C]O[Mn]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pyr. The MOF has largest included sphere 4.55 A, density 1.13 g/cm3, surface area 3836.72 m2/g, accessible volume 0.55 cm3/g

NUNSIA_clean

AgH18(C7N2)2CH2 is Indium-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and sixteen AgH18(C7N2)2 clusters. In each AgH18(C7N2)2 cluster, Ag(1) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Ag(1)-N(1) bond lengths are 2.36 Å. Both Ag(1)-N(2) bond lengths are 2.42 Å. There are seven inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-H(3) bond length is 0.93 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-C(6) bond length is 1.52 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(4)-H(4) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(5) bond length is 0.93 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(3), one N(2), one H(6), and one H(7) atom. The C(6)-N(2) bond length is 1.49 Å. The C(6)-H(6) bond length is 0.97 Å. The C(6)-H(7) bond length is 0.97 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(8,9) atoms. The C(7)-N(2) bond length is 1.48 Å. Both C(7)-H(8,9) bond lengths are 0.97 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a 1-coordinate geometry to one Ag(1), one C(6), one C(7), and one H(1) atom. The N(2)-H(1) bond length is 0.88 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one C(2) 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(6) atom. In the eighth H site, H(8,9) is bonded in a single-bond geometry to one C(7) atom. Linkers: 16 c1cc(CNCCCNCc2ccncc2)ccn1. Metal clusters: 16 [NH][Ag][NH]. The MOF has largest included sphere 4.82 A, density 1.28 g/cm3, surface area 4587.06 m2/g, accessible volume 0.37 cm3/g

DEKPUF_clean

Zn2P3H2O9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Zn(1)-O(1) bond length is 2.03 Å. The Zn(1)-O(2) bond length is 1.91 Å. The Zn(1)-O(3) bond length is 1.88 Å. The Zn(1)-O(4) bond length is 1.95 Å. The Zn(1)-O(5) bond length is 1.92 Å. In the second Zn site, Zn(2) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Zn(2)-O(6) bond length is 1.93 Å. The Zn(2)-O(7) bond length is 1.95 Å. The Zn(2)-O(8) bond length is 1.92 Å. The Zn(2)-O(9) bond length is 1.94 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(5), one O(7), and one O(8) atom to form PHO3 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra. The P(1)-H(1) bond length is 1.27 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(7) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.51 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(6), and one O(9) atom to form distorted PHO3 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra. The P(2)-H(2) bond length is 1.37 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.52 Å. In the third P site, P(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. The P(3)-O(1) bond length is 1.49 Å. The P(3)-O(2) bond length is 1.62 Å. There is one shorter (1.50 Å) and one longer (1.58 Å) P(3)-O(3) bond length. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are nine inequivalent O sites. In the first O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Zn(1), one P(3), and one O(2) atom. The O(1)-O(2) bond length is 0.93 Å. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Zn(1), one P(3), and one O(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Zn(1) and two equivalent P(3) atoms. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the eighth O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one P(1) atom. Linkers: 4 [O]OP1OP(O[O])O1. Metal clusters: 16 [Zn]. The MOF has largest included sphere 6.97 A, density 1.55 g/cm3, surface area 2917.09 m2/g, accessible volume 0.43 cm3/g

SAJKUM_clean

PrC6NH2O4CH crystallizes in the cubic Pa-3 space group. The structure consists of twenty-four 02329_fluka molecules inside a PrC6NH2O4 framework. In the PrC6NH2O4 framework, Pr(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Pr(1)-N(1) bond length is 2.60 Å. The Pr(1)-O(1) bond length is 2.44 Å. The Pr(1)-O(2) bond length is 2.56 Å. The Pr(1)-O(3) bond length is 2.57 Å. The Pr(1)-O(4) bond length is 2.45 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(3), one O(3), and one O(4) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-O(3) bond length is 1.24 Å. The C(1)-O(4) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(1) bond length is 1.27 Å. The C(2)-O(2) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(1) atom. The C(3)-C(5) bond length is 1.38 Å. The C(3)-N(1) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one N(1) atom. The C(4)-C(6) bond length is 1.37 Å. The C(4)-N(1) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Pr(1), one C(3), and one C(4) atom. 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 bent 120 degrees geometry to one Pr(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(1) atom. Linkers: 24 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 24 [Pr]. The MOF has largest included sphere 6.08 A, density 1.53 g/cm3, surface area 3094.34 m2/g, accessible volume 0.37 cm3/g

ZOQZAI_clean

CuH8(C2N)4(CuC10N2H8O)2(C3H2)4 is Indium-derived structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules; four CuC10N2H8O clusters; and four CuH8(C2N)4 clusters. In each CuC10N2H8O cluster, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(2), one N(3), one O(1), and one O(2) atom. 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 1.97 Å. The Cu(1)-O(2) bond length is 1.95 Å. There are ten inequivalent C sites. In the first C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.37 Å. The C(6)-H(5) bond length is 0.93 Å. In the second C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.37 Å. The C(10)-H(8) bond length is 0.93 Å. In the third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(3), and one H(9) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(9) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(10) atom. The C(12)-C(13) bond length is 1.34 Å. The C(12)-H(10) bond length is 0.93 Å. In the fifth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(18) bond length is 1.47 Å. In the sixth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.35 Å. The C(15)-H(12) bond length is 0.93 Å. In the seventh C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.93 Å. In the eighth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(15) atom. The C(19)-C(18) bond length is 1.42 Å. The C(19)-H(15) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(14) atom. The C(17)-C(18) bond length is 1.33 Å. The C(17)-H(14) bond length is 0.93 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(19) atom. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(15) atom. There are eight inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(15) 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(12) atom. In the eighth H site, H(11) 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 an L-shaped geometry to two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. In each CuH8(C2N)4 cluster, Cu(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(4) atoms. Both Cu(2)-N(1) bond lengths are 2.06 Å. Both Cu(2)-N(4) bond lengths are 2.06 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 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(16)-N(4) bond length is 1.35 Å. The C(16)-H(13) bond length is 0.93 Å. In the fourth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(20)-N(4) bond length is 1.35 Å. The C(20)-H(16) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(5) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(16), and one C(20) atom. There are four inequivalent H sites. In the first H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(16) atom. Linkers: 6 [CH]1C=C(c2ccncc2)C=CN1[Cu](N1[CH]C=C(c2ccncc2)C=C1)(N1[CH]C=C(c2ccncc2)C=C1)N1[CH]C=C(c2ccncc2)C=C1. Metal clusters: 4 O1[Cu]O[Cu]1. The MOF has largest included sphere 12.25 A, density 0.62 g/cm3, surface area 4707.28 m2/g, accessible volume 1.19 cm3/g

XOVVEK_clean

Zn7C40H24(N9O8)2(CH)4 crystallizes in the triclinic P-1 space group. The structure consists of four 02329_fluka molecules inside a Zn7C40H24(N9O8)2 framework. In the Zn7C40H24(N9O8)2 framework, there are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal bipyramidal geometry to one N(3), one N(4), one N(9), one O(3), and one O(5) atom. The Zn(1)-N(3) bond length is 1.99 Å. The Zn(1)-N(4) bond length is 2.02 Å. The Zn(1)-N(9) bond length is 2.05 Å. The Zn(1)-O(3) bond length is 2.03 Å. The Zn(1)-O(5) bond length is 2.44 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(6), one N(7), one N(8), and one O(7) atom. The Zn(2)-N(6) bond length is 2.00 Å. The Zn(2)-N(7) bond length is 2.02 Å. The Zn(2)-N(8) bond length is 1.99 Å. The Zn(2)-O(7) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one N(2), one N(5), one O(2), and one O(6) atom. The Zn(3)-N(2) bond length is 1.99 Å. The Zn(3)-N(5) bond length is 1.99 Å. The Zn(3)-O(2) bond length is 1.94 Å. The Zn(3)-O(6) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Zn(4)-N(1) bond lengths are 2.12 Å. Both Zn(4)-O(1) bond lengths are 2.19 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.34 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(3) atom. The C(3)-N(4) bond length is 1.33 Å. The C(3)-N(6) bond length is 1.33 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(4) atom. The C(4)-N(5) bond length is 1.31 Å. The C(4)-N(6) bond length is 1.34 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(5) atom. The C(5)-N(7) bond length is 1.32 Å. The C(5)-N(9) bond length is 1.33 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(8), one N(9), and one H(6) atom. The C(6)-N(8) bond length is 1.32 Å. The C(6)-N(9) bond length is 1.34 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(2) atom. The C(7)-C(9) bond length is 1.50 Å. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.28 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(8)-C(11) bond length is 1.48 Å. 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(7) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(7) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(7) 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(8) atom. The C(11)-C(12) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(10) atom. The C(14)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(15)-C(17) bond length is 1.50 Å. The C(15)-O(5) bond length is 1.22 Å. The C(15)-O(6) bond length is 1.29 Å. In the fifteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(7), and one O(8) atom. The C(16)-C(19) bond length is 1.49 Å. The C(16)-O(7) bond length is 1.29 Å. The C(16)-O(8) bond length is 1.23 Å. In the sixteenth C site, C(17) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(22) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-C(22) bond length is 1.40 Å. In the seventeenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(11) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(11) bond length is 0.93 Å. In the eighteenth C site, C(19) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(19)-C(20) bond length is 1.38 Å. In the nineteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(20)-H(12) bond length is 0.93 Å. In the twentieth C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(14) atom. The C(22)-H(14) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(4), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.39 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(2), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Zn(1), one C(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 distorted trigonal planar geometry to one Zn(3), one C(4), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), one C(3), and one C(4) atom. In the seventh N site, N(7) is bonded in a distorted bent 120 degrees geometry to one Zn(2), one C(5), and one N(8) atom. The N(7)-N(8) bond length is 1.38 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Zn(2), one C(6), and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Zn(1), one C(5), and one C(6) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(7) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Zn(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(15) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zn(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(16) atom. Linkers: 3 C1=NN=C[N]1 ,3 C1=NC=N[N]1 ,4 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 1 O=[C]O[Zn][N][N][Zn@]1(O[C]=O)[N]N=[Zn@@]2(N=N[Zn@@]([N][N][Zn]O[C]=O)(O[C]=O)O[C]O2)O[C]O1 ,1 O=[C]O[Zn]1=NN=[Zn](O[C]=O)N=N1. The MOF has largest included sphere 4.56 A, density 1.60 g/cm3, surface area 3724.38 m2/g, accessible volume 0.23 cm3/g

TASVUG_clean

TbC22H(OCl2)6 crystallizes in the orthorhombic Pnna space group. Tb(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Tb(1)-O(2) bond length is 2.33 Å. The Tb(1)-O(3) bond length is 2.46 Å. The Tb(1)-O(4) bond length is 2.42 Å. The Tb(1)-O(5) bond length is 2.39 Å. The Tb(1)-O(6) bond length is 2.41 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(16), one C(2), one C(9), and one H(1) atom. The C(1)-C(16) bond length is 1.54 Å. The C(1)-C(2) bond length is 1.48 Å. The C(1)-C(9) bond length is 1.59 Å. The C(1)-H(1) bond length is 0.98 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 1.43 Å. The C(2)-C(7) bond length is 1.46 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one Cl(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-Cl(1) bond length is 1.76 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one Cl(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-Cl(2) bond length is 1.83 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 1.42 Å. The C(5)-C(8) bond length is 1.53 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one Cl(3) atom. The C(6)-C(7) bond length is 1.46 Å. The C(6)-Cl(3) bond length is 1.78 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one Cl(4) atom. The C(7)-Cl(4) bond length is 1.78 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(4) atom. The C(8)-O(1) bond length is 1.26 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(1), one C(10), and one C(14) atom. The C(9)-C(10) bond length is 1.45 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(9), and one Cl(5) atom. The C(10)-C(11) bond length is 1.42 Å. The C(10)-Cl(5) bond length is 1.77 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one Cl(6) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-Cl(6) bond length is 1.73 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(12)-C(13) bond length is 1.42 Å. The C(12)-C(15) bond length is 1.53 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one Cl(7) atom. The C(13)-C(14) bond length is 1.46 Å. The C(13)-Cl(7) bond length is 1.77 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one Cl(8) atom. The C(14)-Cl(8) bond length is 1.75 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(2), and one O(6) atom. The C(15)-O(2) bond length is 1.26 Å. The C(15)-O(6) bond length is 1.27 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(1), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-C(21) bond length is 1.41 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one Cl(9) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-Cl(9) bond length is 1.74 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one Cl(10) atom. The C(18)-C(19) bond length is 1.44 Å. The C(18)-Cl(10) bond length is 1.71 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 trigonal planar geometry to one C(19), one C(21), and one Cl(11) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-Cl(11) bond length is 1.79 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(16), one C(20), and one Cl(12) atom. The C(21)-Cl(12) bond length is 1.74 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(3), and one O(5) atom. The C(22)-O(3) bond length is 1.26 Å. The C(22)-O(5) bond length is 1.35 Å. H(1) is bonded in a single-bond geometry to one C(1) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(8) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tb(1) and one C(15) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Tb(1) and one C(22) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Tb(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(22) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(15) atom. There are twelve inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(3) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one C(4) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth Cl site, Cl(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth Cl site, Cl(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth Cl site, Cl(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh Cl site, Cl(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth Cl site, Cl(12) is bonded in a single-bond geometry to one C(21) atom. Linkers: 5 [O]C(=O)c1c(Cl)c(Cl)c(C(c2c(Cl)c(Cl)c(C([O])=O)c(Cl)c2Cl)c2c(Cl)c(Cl)c(C([O])=O)c(Cl)c2Cl)c(Cl)c1Cl ,3 [O]C(=O)c1c(Cl)c(Cl)c(C(c2c(Cl)c(Cl)c([C]=O)c(Cl)c2Cl)c2c(Cl)c(Cl)c(C([O])=O)c(Cl)c2Cl)c(Cl)c1Cl. Metal clusters: 4 O=[C]O[Tb]123O[C]O[Tb](O[C]=O)(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 7.61 A, density 1.19 g/cm3, surface area 3342.80 m2/g, accessible volume 0.51 cm3/g

SEHXIN_clean

EuH3(C3O2)3 crystallizes in the tetragonal P4_122 space group. Eu(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Eu(1)-O(1) bond lengths are 2.35 Å. Both Eu(1)-O(2) bond lengths are 2.37 Å. Both Eu(1)-O(3) bond lengths are 2.32 Å. There are six inequivalent C sites. In the first C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(4)-C(5) bond length is 1.52 Å. Both C(4)-C(3) bond lengths are 1.38 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4) and two equivalent O(3) atoms. Both C(5)-O(3) bond lengths are 1.22 Å. In the third C site, C(6) is bonded in a single-bond geometry to two equivalent C(2) and one H(2) atom. Both C(6)-C(2) bond lengths are 1.37 Å. The C(6)-H(2) bond length is 0.93 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 1.50 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.22 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 1.40 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 0.93 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(2) is bonded in a single-bond geometry to one C(6) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(5) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Eu]. The MOF has largest included sphere 7.02 A, density 1.55 g/cm3, surface area 2557.20 m2/g, accessible volume 0.37 cm3/g

VAHFAM_clean

Fe2C3PHO10 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted FeO6 pentagonal pyramids that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 74°. The Fe(1)-O(1) bond length is 1.99 Å. The Fe(1)-O(2) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 2.14 Å. The Fe(1)-O(5) bond length is 2.24 Å. The Fe(1)-O(6) bond length is 2.28 Å. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(1)O6 pentagonal pyramid, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Fe(1)O6 pentagonal pyramid. The Fe(2)-O(3) bond length is 2.23 Å. The Fe(2)-O(4) bond length is 2.11 Å. The Fe(2)-O(6) bond length is 2.58 Å. The Fe(2)-O(7) bond length is 1.98 Å. The Fe(2)-O(8) bond length is 2.09 Å. The Fe(2)-O(9) bond length is 2.14 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(15) atom to form distorted FeO6 pentagonal pyramids that share a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. The Fe(3)-O(10) bond length is 2.01 Å. The Fe(3)-O(11) bond length is 2.05 Å. The Fe(3)-O(12) bond length is 2.13 Å. The Fe(3)-O(13) bond length is 2.14 Å. The Fe(3)-O(14) bond length is 2.22 Å. The Fe(3)-O(15) bond length is 2.33 Å. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(13), one O(15), one O(16), one O(17), and one O(18) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(3)O6 pentagonal pyramid, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Fe(3)O6 pentagonal pyramid. The Fe(4)-O(12) bond length is 2.25 Å. The Fe(4)-O(13) bond length is 2.13 Å. The Fe(4)-O(15) bond length is 2.45 Å. The Fe(4)-O(16) bond length is 1.96 Å. The Fe(4)-O(17) bond length is 2.13 Å. The Fe(4)-O(18) bond length is 2.12 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(11) and one O(17) atom. The C(1)-O(11) bond length is 1.26 Å. The C(1)-O(17) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(18) atom. The C(2)-O(15) bond length is 1.26 Å. The C(2)-O(18) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(9) atom. The C(3)-O(6) bond length is 1.24 Å. The C(3)-O(9) 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(2) and one O(8) atom. The C(4)-O(2) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(12) and one O(5) atom. The C(5)-O(12) bond length is 1.28 Å. The C(5)-O(5) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(3) atom. The C(6)-O(14) bond length is 1.24 Å. The C(6)-O(3) bond length is 1.25 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(13), one O(16), and one O(19) atom to form PO4 tetrahedra that share corners with two equivalent Fe(4)O6 octahedra and corners with two equivalent Fe(3)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-53°. The P(1)-O(10) bond length is 1.52 Å. The P(1)-O(13) bond length is 1.53 Å. The P(1)-O(16) bond length is 1.52 Å. The P(1)-O(19) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(1), one O(20), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-51°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(20) bond length is 1.58 Å. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.50 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(19) atom. The H(1)-O(19) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(20) atom. The H(2)-O(20) bond length is 0.82 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(3) and one C(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one C(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(3) and one C(6) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one Fe(4), and one C(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Fe(4) and one C(1) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Fe(4) and one C(2) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one P(2) and one H(2) atom. Linkers: 6 [O]C(=O)C([O])=O. Metal clusters: 8 [Fe]. The MOF has largest included sphere 3.93 A, density 2.10 g/cm3, surface area 2271.40 m2/g, accessible volume 0.15 cm3/g

LODPUR_clean

ZnC22H16(N3O)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZnC22H16(N3O)2 clusters. Zn(1) is bonded in a tetrahedral geometry to one N(2), one N(4), one N(5), and one O(1) atom. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-N(4) bond length is 1.99 Å. The Zn(1)-N(5) bond length is 1.99 Å. The Zn(1)-O(1) bond length is 1.93 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(8) and one H(5) atom. The C(1)-C(8) bond length is 1.38 Å. The C(1)-H(5) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(6) atom. The C(2)-C(18) bond length is 1.38 Å. The C(2)-C(21) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.47 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(13) and one H(9) atom. The C(3)-C(13) bond length is 1.40 Å. The C(3)-H(9) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(4)-C(8) bond length is 1.39 Å. The C(4)-H(8) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(11) atom. The C(5)-C(12) bond length is 1.36 Å. The C(5)-N(2) bond length is 1.38 Å. The C(5)-H(11) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(15), one C(2), and one N(1) atom. The C(6)-C(15) bond length is 1.35 Å. The C(6)-N(1) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(11) and one H(1) atom. The C(7)-C(11) bond length is 1.39 Å. The C(7)-H(1) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(19), and one C(4) atom. The C(8)-C(19) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(5), and one H(10) atom. The C(9)-N(1) bond length is 1.34 Å. The C(9)-N(5) bond length is 1.32 Å. The C(9)-H(10) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(13) and one H(16) atom. The C(10)-C(13) bond length is 1.39 Å. The C(10)-H(16) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(17), one C(22), and one C(7) atom. The C(11)-C(17) bond length is 1.40 Å. The C(11)-C(22) bond length is 1.47 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(13), one C(5), and one N(3) atom. The C(12)-C(13) bond length is 1.46 Å. The C(12)-N(3) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(3) atom. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(6) atom. The C(14)-N(4) bond length is 1.33 Å. The C(14)-N(6) bond length is 1.34 Å. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(6), one N(5), and one H(14) atom. The C(15)-N(5) bond length is 1.38 Å. The C(15)-H(14) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(4), and one H(12) atom. The C(16)-C(22) bond length is 1.36 Å. The C(16)-N(4) bond length is 1.37 Å. The C(16)-H(12) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a single-bond geometry to one C(11) and one H(15) atom. The C(17)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(18)-H(3) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(19)-O(1) bond length is 1.28 Å. The C(19)-O(2) bond length is 1.23 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(20)-N(2) bond length is 1.32 Å. The C(20)-N(3) bond length is 1.34 Å. The C(20)-H(2) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(2) and one H(7) atom. The C(21)-H(7) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(11), one C(16), and one N(6) atom. The C(22)-N(6) bond length is 1.39 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(6), one C(9), and one H(13) atom. The N(1)-H(13) bond length is 0.86 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(20), and one C(5) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(12), one C(20), and one H(4) atom. The N(3)-H(4) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(14), and one C(16) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(15), and one C(9) atom. In the sixth N site, N(6) is bonded in a water-like geometry to one C(14) and one C(22) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(20) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(18) 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 C(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(3) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(9) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(5) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(1) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(10) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(19) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(19) atom. Linkers: 2 [O]C(=O)c1ccc(C([O])=O)cc1 ,1 C1=NC=C(c2ccc(C3=C[N]C=N3)cc2)[N]1 ,2 c1ncc(-c2ccc(-c3cnc[nH]3)cc2)[nH]1. Metal clusters: 2 O=[C]O[Zn]. The MOF has largest included sphere 3.98 A, density 1.36 g/cm3, surface area 5106.37 m2/g, accessible volume 0.24 cm3/g

YUKJUL_clean

EuZnC14H5(NO5)2CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a EuZnC14H5(NO5)2 framework. In the EuZnC14H5(NO5)2 framework, Eu(1) is bonded in a 7-coordinate geometry to one O(10), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Eu(1)-O(10) bond length is 2.44 Å. The Eu(1)-O(3) bond length is 2.32 Å. The Eu(1)-O(5) bond length is 2.57 Å. The Eu(1)-O(6) bond length is 2.49 Å. The Eu(1)-O(7) bond length is 2.53 Å. The Eu(1)-O(8) bond length is 2.48 Å. The Eu(1)-O(9) bond length is 2.46 Å. Zn(1) is bonded in a square pyramidal 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 2.10 Å. The Zn(1)-N(2) bond length is 2.17 Å. The Zn(1)-O(1) bond length is 2.07 Å. The Zn(1)-O(4) bond length is 2.18 Å. The Zn(1)-O(5) bond length is 2.12 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(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 1.24 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.35 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.92 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-H(3) bond length is 0.91 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.24 Å. The C(7)-O(4) bond length is 1.25 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(8)-C(9) bond length is 1.50 Å. The C(8)-O(5) bond length is 1.28 Å. The C(8)-O(6) bond length is 1.24 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(2) bond length is 1.35 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 1.39 Å. The C(10)-C(14) bond length is 1.52 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(11)-H(4) bond length is 0.91 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(5) bond length is 0.91 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(6) atom. The C(13)-N(2) bond length is 1.34 Å. The C(13)-H(6) bond length is 0.91 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.25 Å. The C(14)-O(8) bond length is 1.26 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(15)-O(10) bond length is 1.25 Å. The C(15)-O(9) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(13), and one C(9) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. There are ten 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 distorted single-bond geometry to one Eu(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Eu(1), one Zn(1), and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(8) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Eu(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Eu(1) and one C(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(15) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(15) atom. Linkers: 4 [O]C(=O)c1cccnc1C([O])=O ,1 [O]C(=O)C([O])=O. Metal clusters: 2 [Eu] ,2 [Zn]. The MOF has largest included sphere 4.84 A, density 1.84 g/cm3, surface area 3158.57 m2/g, accessible volume 0.25 cm3/g

JOGHIY_clean

CoC11H9(NO)2 crystallizes in the monoclinic C2/c space group. Co(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Co(1)-N(1) bond lengths are 2.18 Å. Both Co(1)-O(1) bond lengths are 2.10 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 H(1) atom. The C(1)-C(2) bond length is 1.28 Å. The C(1)-N(1) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.43 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(3), and one C(4) atom. The C(3)-C(3) bond length is 1.51 Å. The C(3)-C(4) bond length is 1.44 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 1.29 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.36 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(5) and two equivalent O(1) atoms. The C(6)-H(5) bond length is 0.93 Å. Both C(6)-O(1) bond lengths are 1.21 Å. N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(5) 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(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(6) atom. O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(6) atom. Linkers: 4 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [Co]. The MOF has largest included sphere 4.75 A, density 1.03 g/cm3, surface area 4720.30 m2/g, accessible volume 0.50 cm3/g

UCEXOQ_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. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(15), one O(16), one O(17), one O(18), and one O(6) atom. The Er(1)-O(12) bond length is 2.32 Å. The Er(1)-O(14) bond length is 2.25 Å. The Er(1)-O(15) bond length is 2.42 Å. The Er(1)-O(16) bond length is 2.45 Å. The Er(1)-O(17) bond length is 2.44 Å. The Er(1)-O(18) bond length is 2.46 Å. The Er(1)-O(6) bond length is 2.25 Å. In the second Er site, Er(2) is bonded in a distorted pentagonal planar geometry to one O(11), one O(13), one O(4), one O(5), and one O(8) atom. The Er(2)-O(11) bond length is 2.30 Å. The Er(2)-O(13) bond length is 2.35 Å. The Er(2)-O(4) bond length is 2.25 Å. The Er(2)-O(5) bond length is 2.30 Å. The Er(2)-O(8) bond length is 2.29 Å. In the third Er site, Er(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(7), and two equivalent O(9) atoms. The Er(3)-O(1) bond length is 2.35 Å. The Er(3)-O(10) bond length is 2.41 Å. The Er(3)-O(2) bond length is 2.31 Å. The Er(3)-O(3) bond length is 2.28 Å. The Er(3)-O(7) bond length is 2.23 Å. There is one shorter (2.33 Å) and one longer (2.51 Å) Er(3)-O(9) bond length. 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 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 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 1.26 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.39 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(11) and one H(4) atom. The C(8)-C(11) bond length is 1.40 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(6) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh 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 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(12)-O(5) bond length is 1.24 Å. The C(12)-O(6) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-O(7) bond length is 1.25 Å. The C(13)-O(8) bond length is 1.23 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 1.38 Å. The C(14)-C(17) bond length is 1.40 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 single-bond geometry to one C(19) and one H(8) atom. The C(16)-C(19) bond length is 1.39 Å. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a single-bond geometry to one C(14) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(19)-C(20) bond length is 1.49 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(9) atom. The C(20)-O(10) bond length is 1.26 Å. The C(20)-O(9) 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(11), and one O(12) atom. The C(21)-C(22) bond length is 1.51 Å. The C(21)-O(11) bond length is 1.24 Å. The C(21)-O(12) bond length is 1.25 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(25) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-C(25) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(11) atom. The C(23)-H(11) 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(27) and one H(12,14) atom. The C(24)-C(27) bond length is 1.38 Å. The C(24)-H(12,14) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(22) and one H(13) atom. The C(25)-H(13) 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(27) and one H(12,14) atom. The C(26)-C(27) bond length is 1.40 Å. The C(26)-H(12,14) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(27)-C(28) bond length is 1.51 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(13), and one O(14) atom. The C(28)-O(13) bond length is 1.25 Å. The C(28)-O(14) bond length is 1.26 Å. In the twenty-ninth C site, C(29) is bonded in a bent 120 degrees geometry to one C(30), one O(15), and one O(16) atom. The C(29)-C(30) bond length is 1.50 Å. The C(29)-O(15) bond length is 1.26 Å. The C(29)-O(16) bond length is 1.27 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 1.39 Å. The C(30)-C(32) bond length is 1.38 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 distorted bent 120 degrees geometry to one C(34), one O(17), and one O(18) atom. The C(33)-C(34) bond length is 1.51 Å. The C(33)-O(17) bond length is 1.29 Å. The C(33)-O(18) bond length is 1.23 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 1.39 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(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(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. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(12,14) is bonded in a single-bond geometry to one C(24) 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(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 Er(1) and one C(29) atom. In the second O site, O(16) is bonded in a distorted L-shaped geometry to one Er(1) and one C(29) atom. In the third O site, O(17) is bonded in a distorted single-bond geometry to one Er(1) and one C(33) atom. In the fourth O site, O(18) is bonded in a single-bond geometry to one Er(1) and one C(33) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Er(3) and one C(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(3) and one C(1) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Er(3) and one C(5) atom. In the eighth O site, O(4) is bonded in a bent 150 degrees geometry to one Er(2) and one C(5) atom. In the ninth O site, O(5) is bonded in a bent 150 degrees geometry to one Er(2) and one C(12) atom. In the tenth O site, O(6) is bonded in a bent 150 degrees geometry to one Er(1) and one C(12) atom. In the eleventh O site, O(7) is bonded in a bent 150 degrees geometry to one Er(3) and one C(13) atom. In the twelfth O site, O(8) is bonded in a 2-coordinate geometry to one Er(2) and one C(13) atom. In the thirteenth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Er(3) and one C(20) atom. In the fourteenth O site, O(10) is bonded in a distorted L-shaped geometry to one Er(3) and one C(20) atom. In the fifteenth O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one C(21) atom. In the sixteenth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(21) atom. In the seventeenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one C(28) atom. In the eighteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Er(1) and one C(28) atom. Linkers: 9 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 O=[C]O[Er]123(O[C]O[Er]4(O[C]O[Er]567(O[C]O4)O[C]O[Er]4(O[C]O[Er]89(O[C]O4)O[C]O[Er]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 6.32 A, density 1.48 g/cm3, surface area 2942.10 m2/g, accessible volume 0.36 cm3/g

AGOVOJ_clean

In3C47N3O11 crystallizes in the tetragonal I-4 space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one N(1), one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form corner-sharing InNO5 octahedra. The In(1)-N(1) bond length is 2.16 Å. The In(1)-O(1) bond length is 2.03 Å. The In(1)-O(2) bond length is 2.14 Å. The In(1)-O(5) bond length is 2.14 Å. The In(1)-O(6) bond length is 2.10 Å. The In(1)-O(7) bond length is 2.14 Å. In the second In site, In(2) is bonded to one N(3), one O(1), one O(10), one O(4), and one O(9) atom to form InNO4 square pyramids that share a cornercorner with one In(1)NO5 octahedra and a cornercorner with one In(3)NO4 square pyramid. The corner-sharing octahedral tilt angles are 60°. The In(2)-N(3) bond length is 2.19 Å. The In(2)-O(1) bond length is 2.04 Å. The In(2)-O(10) bond length is 2.14 Å. The In(2)-O(4) bond length is 2.18 Å. The In(2)-O(9) bond length is 2.16 Å. In the third In site, In(3) is bonded to one N(2), one O(1), one O(11), one O(3), and one O(8) atom to form InNO4 square pyramids that share a cornercorner with one In(1)NO5 octahedra and a cornercorner with one In(2)NO4 square pyramid. The corner-sharing octahedral tilt angles are 59°. The In(3)-N(2) bond length is 2.22 Å. The In(3)-O(1) bond length is 2.02 Å. The In(3)-O(11) bond length is 2.16 Å. The In(3)-O(3) bond length is 2.16 Å. The In(3)-O(8) bond length is 2.15 Å. There are forty-seven inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(8), one O(10), and one O(5) atom. The C(1)-C(8) bond length is 1.43 Å. The C(1)-O(10) bond length is 1.24 Å. The C(1)-O(5) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(14), one C(3), and one C(30) atom. The C(2)-C(14) bond length is 1.41 Å. The C(2)-C(3) bond length is 1.45 Å. The C(2)-C(30) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(3)-O(2) bond length is 1.25 Å. The C(3)-O(3) bond length is 1.28 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(29), and one C(5) atom. The C(4)-C(12) bond length is 1.37 Å. The C(4)-C(29) bond length is 1.34 Å. The C(4)-C(5) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(4), one O(4), and one O(7) atom. The C(5)-O(4) bond length is 1.23 Å. The C(5)-O(7) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(15), one C(36), and one C(40) atom. The C(6)-C(15) bond length is 1.37 Å. The C(6)-C(36) bond length is 1.34 Å. The C(6)-C(40) bond length is 1.48 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(17), one C(25), and one C(35) atom. The C(7)-C(17) bond length is 1.49 Å. The C(7)-C(25) bond length is 1.30 Å. The C(7)-C(35) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(27), and one C(38) atom. The C(8)-C(27) bond length is 1.33 Å. The C(8)-C(38) bond length is 1.35 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(16) and one C(23) atom. The C(9)-C(16) bond length is 1.37 Å. The C(9)-C(23) bond length is 1.31 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(11) and one C(23) atom. The C(10)-C(11) bond length is 1.43 Å. The C(10)-C(23) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(10) and one N(1) atom. The C(11)-N(1) bond length is 1.37 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(15) and one C(4) atom. The C(12)-C(15) bond length is 1.40 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(8), and one O(9) atom. The C(13)-C(21) bond length is 1.39 Å. The C(13)-O(8) bond length is 1.25 Å. The C(13)-O(9) bond length is 1.30 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(2) and one C(28) atom. The C(14)-C(28) bond length is 1.36 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(12) and one C(6) atom. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(9) and one N(1) atom. The C(16)-N(1) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(7), one O(11), and one O(6) atom. The C(17)-O(11) bond length is 1.24 Å. The C(17)-O(6) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a single-bond geometry to one C(23) and one C(32) atom. The C(18)-C(23) bond length is 1.55 Å. The C(18)-C(32) bond length is 1.38 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(28), one C(33), and one C(34) atom. The C(19)-C(28) bond length is 1.31 Å. The C(19)-C(33) bond length is 1.62 Å. The C(19)-C(34) bond length is 1.36 Å. In the twentieth C site, C(20) is bonded in a bent 120 degrees geometry to one C(21) and one C(32) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-C(32) bond length is 1.33 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(13), one C(20), and one C(24) atom. The C(21)-C(24) bond length is 1.38 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(26), one C(27), and one C(37) atom. The C(22)-C(26) bond length is 1.31 Å. The C(22)-C(27) bond length is 1.37 Å. The C(22)-C(37) bond length is 1.26 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(10), one C(18), and one C(9) atom. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(21) and one C(31) atom. The C(24)-C(31) bond length is 1.33 Å. In the twenty-fifth C site, C(25) is bonded in a bent 120 degrees geometry to one C(26) and one C(7) atom. The C(25)-C(26) bond length is 1.39 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(22), one C(25), and one C(39) atom. The C(26)-C(39) bond length is 1.29 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(22) and one C(8) atom. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(14) and one C(19) atom. In the twenty-ninth C site, C(29) is bonded in a bent 120 degrees geometry to one C(36) and one C(4) atom. The C(29)-C(36) bond length is 1.39 Å. In the thirtieth C site, C(30) is bonded in a bent 120 degrees geometry to one C(2) and one C(34) atom. The C(30)-C(34) bond length is 1.44 Å. In the thirty-first C site, C(31) is bonded in a single-bond geometry to one C(24) atom. In the thirty-second C site, C(32) is bonded in a bent 120 degrees geometry to one C(18) and one C(20) atom. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(19) and one C(43) atom. The C(33)-C(43) bond length is 1.28 Å. In the thirty-fourth C site, C(34) is bonded in a bent 120 degrees geometry to one C(19) and one C(30) atom. In the thirty-fifth C site, C(35) is bonded in a distorted water-like geometry to one C(37) and one C(7) atom. The C(35)-C(37) bond length is 1.76 Å. In the thirty-sixth C site, C(36) is bonded in a bent 120 degrees geometry to one C(29) and one C(6) atom. In the thirty-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(22) and one C(35) atom. In the thirty-eighth C site, C(38) is bonded in a bent 120 degrees geometry to one C(39) and one C(8) atom. The C(38)-C(39) bond length is 1.60 Å. In the thirty-ninth C site, C(39) is bonded in a bent 120 degrees geometry to one C(26) and one C(38) atom. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(42), one C(47), and one C(6) atom. The C(40)-C(42) bond length is 1.32 Å. The C(40)-C(47) bond length is 1.51 Å. In the forty-first C site, C(41) is bonded in a single-bond geometry to one C(47) and one N(3) atom. The C(41)-C(47) bond length is 1.54 Å. The C(41)-N(3) bond length is 1.16 Å. In the forty-second C site, C(42) is bonded in a bent 120 degrees geometry to one C(40) and one C(44) atom. The C(42)-C(44) bond length is 1.35 Å. In the forty-third C site, C(43) is bonded in a bent 120 degrees geometry to one C(33) and one C(46) atom. The C(43)-C(46) bond length is 1.46 Å. In the forty-fourth C site, C(44) is bonded in a single-bond geometry to one C(42) and one N(3) atom. The C(44)-N(3) bond length is 1.12 Å. In the forty-fifth C site, C(45) is bonded in a single-bond geometry to one N(2) atom. The C(45)-N(2) bond length is 1.51 Å. In the forty-sixth C site, C(46) is bonded in a single-bond geometry to one C(43) and one N(2) atom. The C(46)-N(2) bond length is 1.09 Å. In the forty-seventh C site, C(47) is bonded in a water-like geometry to one C(40) and one C(41) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one In(1), one C(11), and one C(16) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one In(3), one C(45), and one C(46) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one In(2), one C(41), and one C(44) atom. There are eleven inequivalent O sites. In the first O site, O(10) is bonded in a distorted bent 150 degrees geometry to one In(2) and one C(1) atom. In the second O site, O(11) is bonded in a distorted bent 150 degrees geometry to one In(3) and one C(17) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one In(1), one In(2), and one In(3) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(3) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one In(3) and one C(3) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one In(2) and one C(5) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(1) atom. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(17) atom. In the ninth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one In(1) and one C(5) atom. In the tenth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one In(3) and one C(13) atom. In the eleventh O site, O(9) is bonded in a bent 120 degrees geometry to one In(2) and one C(13) atom. Linkers: 8 [O]C(=O)c1[c][c]c([C]2[C][C]N=[C][C]2)[c][c]1 ,8 [O]C(=O)C1=[C]c2[c][c]c(C([O])=O)[c]c2[C][C]1 ,8 [O]C(=O)c1[c][c]c(-c2[c][c]n[c][c]2)[c][c]1. Metal clusters: 24 [In]. The MOF has largest included sphere 13.92 A, density 0.62 g/cm3, surface area 3736.04 m2/g, accessible volume 1.20 cm3/g

VONBUW_clean

(ZnC22H14(NO2)3)2(CH)16(C2O)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixty-four 02329_fluka molecules, twelve dimethyl ether molecules, and eight ZnC22H14(NO2)3 clusters. In each ZnC22H14(NO2)3 cluster, Zn(1) is bonded in a distorted octahedral geometry to one N(1), one N(3), one O(4), one O(5), one O(6), and one O(7) atom. The Zn(1)-N(1) bond length is 2.33 Å. The Zn(1)-N(3) bond length is 2.07 Å. The Zn(1)-O(4) bond length is 2.02 Å. The Zn(1)-O(5) bond length is 2.00 Å. The Zn(1)-O(6) bond length is 2.33 Å. The Zn(1)-O(7) bond length is 2.12 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(16), one C(22), and one C(33) atom. The C(1)-C(16) bond length is 1.39 Å. The C(1)-C(22) bond length is 1.38 Å. The C(1)-C(33) bond length is 1.48 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(10), one C(21), and one C(27) atom. The C(2)-C(10) bond length is 1.38 Å. The C(2)-C(21) bond length is 1.38 Å. The C(2)-C(27) bond length is 1.50 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(20), one C(5), and one C(8) atom. The C(4)-C(20) bond length is 1.39 Å. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.50 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(29) and one H(2) atom. The C(6)-C(29) bond length is 1.38 Å. The C(6)-H(2) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(11), one C(24), and one N(1) atom. The C(7)-C(11) bond length is 1.46 Å. The C(7)-C(24) bond length is 1.38 Å. The C(7)-N(1) bond length is 1.35 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(5) atom. The C(8)-O(2) bond length is 1.24 Å. The C(8)-O(5) bond length is 1.26 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted water-like geometry to one C(7), one N(2), and one N(3) atom. The C(11)-N(2) bond length is 1.36 Å. The C(11)-N(3) bond length is 1.33 Å. In the tenth C site, C(13) is bonded in a distorted single-bond geometry to one C(29) and one H(5) atom. The C(13)-C(29) bond length is 1.37 Å. The C(13)-H(5) bond length is 0.93 Å. In the eleventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(15)-N(1) bond length is 1.34 Å. The C(15)-H(7) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a distorted single-bond geometry to one C(1) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(17) is bonded in a 3-coordinate geometry to one C(30), one N(2), and one H(9) atom. The C(17)-C(30) bond length is 1.36 Å. The C(17)-N(2) bond length is 1.37 Å. The C(17)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(4) and one H(11) atom. The C(20)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(2) and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(1) and one H(13) atom. The C(22)-H(13) bond length is 0.93 Å. In the seventeenth C site, C(24) is bonded in a distorted single-bond geometry to one C(7) and one H(15) atom. The C(24)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(4) atom. The C(27)-O(1) bond length is 1.25 Å. The C(27)-O(4) bond length is 1.26 Å. In the nineteenth C site, C(28) is bonded in a 3-coordinate geometry to one C(29); one N(2); and two equivalent H(18,19) atoms. The C(28)-C(29) bond length is 1.51 Å. The C(28)-N(2) bond length is 1.48 Å. Both C(28)-H(18,19) bond lengths are 0.97 Å. In the twentieth C site, C(29) is bonded in a trigonal planar geometry to one C(13), one C(28), and one C(6) atom. In the twenty-first C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(3), and one H(20) atom. The C(30)-N(3) bond length is 1.36 Å. The C(30)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(33) is bonded in a bent 120 degrees geometry to one C(1), one O(6), and one O(7) atom. The C(33)-O(6) bond length is 1.26 Å. The C(33)-O(7) bond length is 1.25 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(15), and one C(7) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), and one C(30) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(28) atom. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(16) 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(20) 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) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(18,19) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(27) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(8) atom. In the third O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(27) atom. In the fourth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(6) is bonded in a distorted L-shaped geometry to one Zn(1) and one C(33) atom. In the sixth O site, O(7) is bonded in an L-shaped geometry to one Zn(1) and one C(33) atom. Linkers: 4 [C]N(C=[CH])Cc1ccc(Cn2ccnc2-c2ccccn2)cc1 ,2 c1ccc(-c2nccn2Cc2ccc(Cn3ccnc3-c3ccccn3)cc2)nc1 ,6 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 O=[C]O[Zn]1(O[C]=O)O[C]O1. The MOF has largest included sphere 4.79 A, density 1.34 g/cm3, surface area 4846.35 m2/g, accessible volume 0.25 cm3/g

OPENUT_clean

Eu2H9(C7O4)3(CH)3 crystallizes in the orthorhombic Pnma space group. The structure consists of twelve 02329_fluka molecules inside a Eu2H9(C7O4)3 framework. In the Eu2H9(C7O4)3 framework, Eu(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. The Eu(1)-O(1) bond length is 2.32 Å. The Eu(1)-O(2) bond length is 2.34 Å. The Eu(1)-O(5) bond length is 2.49 Å. The Eu(1)-O(6) bond length is 2.38 Å. There is one shorter (2.44 Å) and one longer (2.69 Å) Eu(1)-O(3) bond length. There is one shorter (2.53 Å) and one longer (2.75 Å) Eu(1)-O(4) bond length. There are eleven inequivalent C sites. In the first C site, C(13) is bonded in a distorted single-bond geometry to two equivalent C(10) and one H(7) atom. Both C(13)-C(10) bond lengths are 1.39 Å. The C(13)-H(7) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(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 fourth 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 fifth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.50 Å. In the sixth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(5) atom. The C(8)-O(3) bond length is 1.28 Å. The C(8)-O(5) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(4), and one O(6) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-O(4) bond length is 1.28 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(13), and one C(9) atom. The C(10)-C(11) bond length is 1.39 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. 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(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. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Eu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Eu(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Eu(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Eu(1) and one C(9) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Eu]. The MOF has largest included sphere 7.64 A, density 1.41 g/cm3, surface area 2890.77 m2/g, accessible volume 0.35 cm3/g

XAPCOJ01_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 51°. 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 1.94 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 1.41 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 0.90 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 distorted 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 7.31 A, density 1.11 g/cm3, surface area 3456.39 m2/g, accessible volume 0.48 cm3/g

VIFBUJ_clean

Tm4H5(C5O4)6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(4), one O(5), and one O(8) atom. The Tm(1)-O(1) bond length is 2.37 Å. The Tm(1)-O(10) bond length is 2.30 Å. The Tm(1)-O(11) bond length is 2.22 Å. The Tm(1)-O(3) bond length is 2.38 Å. The Tm(1)-O(4) bond length is 2.45 Å. The Tm(1)-O(5) bond length is 2.45 Å. The Tm(1)-O(8) bond length is 2.23 Å. In the second Tm site, Tm(2) is bonded in a 4-coordinate geometry to one O(12), one O(2), one O(6), and one O(9) atom. The Tm(2)-O(12) bond length is 2.25 Å. The Tm(2)-O(2) bond length is 2.41 Å. The Tm(2)-O(6) bond length is 2.37 Å. The Tm(2)-O(9) bond length is 2.25 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(3) atom. The C(1)-C(13) bond length is 1.39 Å. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(3) 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(16), and one C(6) atom. The C(2)-C(16) bond length is 1.40 Å. The C(2)-C(6) bond length is 1.49 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(10), and one O(12) atom. The C(3)-O(10) bond length is 1.24 Å. The C(3)-O(12) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(15), one C(5), and one C(9) atom. The C(4)-C(15) bond length is 1.38 Å. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(4) atom. The C(5)-C(11) bond length is 1.48 Å. The C(5)-C(17) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.27 Å. The C(6)-O(4) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(18) atom. The C(7)-C(10) bond length is 1.40 Å. The C(7)-C(12) bond length is 1.49 Å. The C(7)-C(18) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(11), and one O(7) atom. The C(8)-C(10) bond length is 1.52 Å. The C(8)-O(11) bond length is 1.27 Å. The C(8)-O(7) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(8), and one O(9) atom. The C(9)-O(8) bond length is 1.24 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 C(14), one C(7), and one C(8) atom. The C(10)-C(14) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(6) atom. The C(11)-O(2) bond length is 1.25 Å. The C(11)-O(6) bond length is 1.28 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(5) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(5) bond length is 1.27 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to two equivalent C(1) and one H(1) atom. The C(13)-H(1) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to two equivalent C(10) and one H(2) atom. The C(14)-H(2) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to two equivalent C(4) and one H(3) atom. The C(15)-H(3) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(4) atom. The C(16)-H(4) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to two equivalent C(5) atoms. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to two equivalent C(7) and one H(5) atom. The C(18)-H(5) bond length is 0.93 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(18) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tm(1) and one C(12) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tm(2) and one C(11) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Tm(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tm(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tm(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Tm(2) and one C(11) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Tm(1) and one C(9) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Tm(2) and one C(9) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Tm(1) and one C(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Tm(1) and one C(8) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Tm(2) and one C(3) atom. Linkers: 3 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O ,2 [O]C(=O)c1[c]c(C([O])=O)c(C([O])=O)cc1C([O])=O ,1 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1[C]=O. Metal clusters: 4 O=[C]O[Tm]12(O[C]=O)(O[C]O[Tm]3(O[C]O3)O[C]O1)O[C]O2. RCSR code: stp. The MOF has largest included sphere 6.06 A, density 2.10 g/cm3, surface area 2460.33 m2/g, accessible volume 0.21 cm3/g

KAVXAI_clean

CoC29NH12O4 crystallizes in the tetragonal I4/mcm space group. Co(1) is bonded in a square pyramidal geometry to one N(1) and four equivalent O(1) atoms. The Co(1)-N(1) bond length is 2.04 Å. All Co(1)-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 trigonal planar geometry to one C(1), one C(2), and one C(9) atom. The C(1)-C(1) bond length is 1.41 Å. The C(1)-C(2) bond length is 1.50 Å. The C(1)-C(9) bond length is 1.40 Å. In the second C site, C(3) is bonded in a 4-coordinate geometry to one C(5), one C(7), and two equivalent C(6) atoms. The C(3)-C(5) bond length is 1.47 Å. The C(3)-C(7) bond length is 1.45 Å. There is one shorter (0.87 Å) and one longer (1.03 Å) C(3)-C(6) bond length. In the third C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1) and three equivalent H(1,2,3) atoms. All C(2)-H(1,2,3) bond lengths are 0.98 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(6), two equivalent C(5), and one N(1) atom. The C(4)-C(6) bond length is 1.46 Å. There is one shorter (0.85 Å) and one longer (0.98 Å) C(4)-C(5) bond length. The C(4)-N(1) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(3), one C(6), two equivalent C(4), and one N(1) atom. The C(5)-C(6) bond length is 1.53 Å. The C(5)-N(1) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a 5-coordinate geometry to one C(4), one C(5), one C(7), and two equivalent C(3) atoms. The C(6)-C(7) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a 9-coordinate geometry to one C(7), four equivalent C(3), and four equivalent C(6) atoms. The C(7)-C(7) bond length is 1.44 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9) and two equivalent O(1) atoms. The C(8)-C(9) bond length is 1.50 Å. Both C(8)-O(1) bond lengths are 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(1) atoms. N(1) is bonded in a 9-coordinate geometry to one Co(1), four equivalent C(4), and four equivalent C(5) atoms. H(1,2,3) is bonded in a single-bond geometry to one C(2) atom. O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(8) atom. Linkers: 3 [C]12[C@]34[C]5[C@]67[C@]84[C@]41[C]1[C@@]98[C]6[C@@]68[N@]%10%11[C@@]2([C]3[C@@]5%10[C]76)[C]4[C@]1%11[C]98.[C]12[C@]34[C]5[C@]67[C@]84[C@]41[C]1[C@@]98[C]6[C@@]68[N@]%10%11[C@@]2([C]3[C@@]5%10[C]76)[C]4[C@]1%11[C]98 ,8 Cc1c(C)c(C([O])=O)c(C)c(C)c1C([O])=O ,1 [C]12[C@]34[C]5[C@]67[C@]84[C@]41[C]1[C@@]98[C]6[C@@]68[N@]%10%11[C@@]2([C]3[C@@]5%10[C]76)[C]4[C@]1%11[C]98.[C]12[C@]34[C]5[C@]67[C@]84[C@]41[C]1[C@@]98[C]6[C@@]68[N@@]%10%11[C@@]2([C]3[C@@]5%10[C]76)[C]4[C@]1%11[C]98. Metal clusters: 4 [C]1O[Co]234O[C]O[Co]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 9.41 A, density 1.01 g/cm3, surface area 3363.96 m2/g, accessible volume 0.59 cm3/g

LAWGAS_clean

Zn4C24H12O13 is alpha Po structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight Zn4C24H12O13 clusters. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. All Zn(1)-O(2) bond lengths are 1.96 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(3) and one H(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(2) atoms. The C(2)-C(3) bond length is 1.50 Å. Both C(2)-O(2) bond lengths are 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to four equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. Linkers: 24 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 8 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 15.08 A, density 0.59 g/cm3, surface area 3641.44 m2/g, accessible volume 1.31 cm3/g

VALXAK_clean

Mg3C24N3H9O13 crystallizes in the cubic P-43n space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing MgO5 square pyramids. The Mg(1)-O(1) bond length is 2.10 Å. The Mg(1)-O(2) bond length is 2.12 Å. The Mg(1)-O(3) bond length is 2.07 Å. The Mg(1)-O(4) bond length is 2.10 Å. The Mg(1)-O(5) bond length is 2.09 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(6) bond length is 1.37 Å. The C(1)-C(8) bond length is 1.53 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(7) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.36 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 N(1) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-N(1) bond length is 1.46 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.27 Å. The C(7)-O(4) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(8)-O(1) bond length is 1.25 Å. The C(8)-O(2) bond length is 1.25 Å. N(1) is bonded in a single-bond geometry to one C(5) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(8) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(8) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(7) atom. In the fourth O site, O(5) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(7) atom. Linkers: 12 [O]C(=O)c1cc([N][N]c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 8 O=[C]O[Mg].O=[C]O[Mg]O[Mg]O[C]=O.[O][C]=O.[O][C]=O.[O][C]=O. RCSR code: soc. The MOF has largest included sphere 9.99 A, density 0.74 g/cm3, surface area 4252.97 m2/g, accessible volume 0.84 cm3/g

WEMBUN_clean

Er(CO2)4 crystallizes in the monoclinic P2_1/c space group. Er(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 Er(1)-O(1) bond length is 2.36 Å. The Er(1)-O(2) bond length is 2.37 Å. The Er(1)-O(3) bond length is 2.42 Å. The Er(1)-O(4) bond length is 2.41 Å. The Er(1)-O(5) bond length is 2.41 Å. The Er(1)-O(6) bond length is 2.45 Å. The Er(1)-O(7) bond length is 2.45 Å. The Er(1)-O(8) bond length is 2.37 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 1.25 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(5) and one O(6) atom. The C(3)-O(5) bond length is 1.26 Å. The C(3)-O(6) bond length is 1.25 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 1.27 Å. The C(4)-O(8) bond length is 1.24 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Er(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Er(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Er(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Er(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Er(1) and one C(4) atom. Linkers: 6 [O]C(=O)C([O])=O. Metal clusters: 4 [Er]. The MOF has largest included sphere 4.84 A, density 1.71 g/cm3, surface area 2184.53 m2/g, accessible volume 0.31 cm3/g

OHEGAJ_clean

Zn3As3H2(CO8)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(13), one O(14), one O(15), one O(16), one O(2), and one O(6) atom to form ZnO6 octahedra that share a cornercorner with one As(1)O4 tetrahedra and a cornercorner with one As(2)O4 tetrahedra. The Zn(1)-O(13) bond length is 2.12 Å. The Zn(1)-O(14) bond length is 2.16 Å. The Zn(1)-O(15) bond length is 2.15 Å. The Zn(1)-O(16) bond length is 2.20 Å. The Zn(1)-O(2) bond length is 2.04 Å. The Zn(1)-O(6) bond length is 2.01 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(10), one O(12), and one O(5) atom to form ZnO4 tetrahedra that share a cornercorner with one As(1)O4 tetrahedra, a cornercorner with one As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. The Zn(2)-O(1) bond length is 1.95 Å. The Zn(2)-O(10) bond length is 1.98 Å. The Zn(2)-O(12) bond length is 1.93 Å. The Zn(2)-O(5) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded to one O(11), one O(3), one O(7), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one As(1)O4 tetrahedra, a cornercorner with one As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. The Zn(3)-O(11) bond length is 1.93 Å. The Zn(3)-O(3) bond length is 1.98 Å. The Zn(3)-O(7) bond length is 1.97 Å. The Zn(3)-O(9) bond length is 1.93 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(16) atom. The C(1)-O(13) bond length is 1.27 Å. The C(1)-O(16) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(15) atom. The C(2)-O(14) bond length is 1.25 Å. The C(2)-O(15) bond length is 1.27 Å. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share a cornercorner with one Zn(1)O6 octahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The As(1)-O(1) bond length is 1.66 Å. The As(1)-O(2) bond length is 1.66 Å. The As(1)-O(3) bond length is 1.68 Å. The As(1)-O(4) bond length is 1.74 Å. In the second As site, As(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AsO4 tetrahedra that share a cornercorner with one Zn(1)O6 octahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The As(2)-O(5) bond length is 1.66 Å. The As(2)-O(6) bond length is 1.65 Å. The As(2)-O(7) bond length is 1.70 Å. The As(2)-O(8) bond length is 1.72 Å. In the third As site, As(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra and corners with two equivalent Zn(3)O4 tetrahedra. The As(3)-O(10) bond length is 1.69 Å. The As(3)-O(11) bond length is 1.68 Å. The As(3)-O(12) bond length is 1.68 Å. The As(3)-O(9) bond length is 1.67 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. The H(2)-O(8) bond length is 0.82 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one As(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(3) and one As(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one As(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one As(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(1) and one As(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(3) and one As(2) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one As(2) and one H(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zn(3) and one As(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one As(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one As(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(2) and one As(3) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. Linkers: 3 [O]C(=O)C([O])=O. Metal clusters: 12 [Zn]. The MOF has largest included sphere 4.75 A, density 2.21 g/cm3, surface area 2569.94 m2/g, accessible volume 0.18 cm3/g

KUJMIN_clean

Cd5H12(C3O2)12 crystallizes in the triclinic P-1 space group. There are five inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 2-coordinate geometry to one O(14), one O(2), one O(6), one O(7), and one O(8) atom. The Cd(1)-O(14) bond length is 2.28 Å. The Cd(1)-O(2) bond length is 2.23 Å. The Cd(1)-O(6) bond length is 2.46 Å. The Cd(1)-O(7) bond length is 2.30 Å. The Cd(1)-O(8) bond length is 2.29 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(16), and one O(19) atom. The Cd(2)-O(10) bond length is 2.32 Å. The Cd(2)-O(11) bond length is 2.68 Å. The Cd(2)-O(12) bond length is 2.49 Å. The Cd(2)-O(13) bond length is 2.28 Å. The Cd(2)-O(16) bond length is 2.24 Å. The Cd(2)-O(19) bond length is 2.27 Å. In the third Cd site, Cd(3) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(20), one O(23), and one O(24) atom. The Cd(3)-O(1) bond length is 2.26 Å. The Cd(3)-O(11) bond length is 2.28 Å. The Cd(3)-O(20) bond length is 2.23 Å. The Cd(3)-O(23) bond length is 2.42 Å. The Cd(3)-O(24) bond length is 2.31 Å. In the fourth Cd site, Cd(4) is bonded in a 3-coordinate geometry to one O(22), one O(4), and one O(5) atom. The Cd(4)-O(22) bond length is 2.28 Å. The Cd(4)-O(4) bond length is 2.21 Å. The Cd(4)-O(5) bond length is 2.22 Å. In the fifth Cd site, Cd(5) is bonded in a 1-coordinate geometry to one O(15), one O(17), one O(18), one O(3), and one O(9) atom. The Cd(5)-O(15) bond length is 2.26 Å. The Cd(5)-O(17) bond length is 2.43 Å. The Cd(5)-O(18) bond length is 2.34 Å. The Cd(5)-O(3) bond length is 2.25 Å. The Cd(5)-O(9) bond length is 2.23 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(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), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(9) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(8)-O(4) bond length is 1.25 Å. The C(8)-O(5) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(6), and one O(7) atom. The C(9)-O(6) bond length is 1.24 Å. The C(9)-O(7) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(8), and one O(9) atom. The C(10)-C(11) bond length is 1.51 Å. The C(10)-O(8) bond length is 1.25 Å. The C(10)-O(9) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(17) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(5) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.50 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(12), and one O(13) atom. The C(17)-O(12) bond length is 1.24 Å. The C(17)-O(13) bond length is 1.24 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(15), one O(10), and one O(11) atom. The C(18)-O(10) bond length is 1.26 Å. The C(18)-O(11) bond length is 1.26 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one O(14), and one O(15) atom. The C(19)-C(20) bond length is 1.51 Å. The C(19)-O(14) bond length is 1.26 Å. The C(19)-O(15) bond length is 1.26 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(25) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(25) bond length is 1.39 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(7) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(7) 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(26) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-C(26) bond length is 1.51 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(8) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(8) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-C(27) bond length is 1.51 Å. In the twenty-fifth C site, C(25) is bonded in a single-bond geometry to one C(20), one C(24), and one H(9) atom. The C(25)-H(9) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(1), and one O(16) atom. The C(26)-O(1) bond length is 1.26 Å. The C(26)-O(16) bond length is 1.25 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(17), and one O(18) atom. The C(27)-O(17) bond length is 1.26 Å. The C(27)-O(18) bond length is 1.24 Å. In the twenty-eighth C site, C(28) is bonded in a 3-coordinate geometry to one C(29), one O(19), and one O(20) atom. The C(28)-C(29) bond length is 1.50 Å. The C(28)-O(19) bond length is 1.26 Å. The C(28)-O(20) bond length is 1.25 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(34) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-C(34) bond length is 1.39 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(10) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(10) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(35) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(35) bond length is 1.51 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(31), one C(33), and one H(11) atom. The C(32)-C(33) bond length is 1.40 Å. The C(32)-H(11) bond length is 0.93 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 1.51 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(29), one C(33), and one H(12) atom. The C(34)-H(12) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(31), one O(23), and one O(24) atom. The C(35)-O(23) bond length is 1.24 Å. The C(35)-O(24) bond length is 1.24 Å. In the thirty-sixth C site, C(36) is bonded in a bent 120 degrees geometry to one C(33), one O(21), and one O(22) atom. The C(36)-O(21) bond length is 1.25 Å. The C(36)-O(22) bond length is 1.25 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(32) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(34) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(26) 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 2-coordinate geometry to one Cd(5) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(4) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(4) and one C(8) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Cd(1) and one C(9) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Cd(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(10) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cd(5) and one C(10) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Cd(2) and one C(18) atom. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Cd(2), one Cd(3), and one C(18) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(17) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Cd(2) and one C(17) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(19) atom. In the fifteenth O site, O(15) is bonded in a distorted water-like geometry to one Cd(5) and one C(19) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Cd(2) and one C(26) atom. In the seventeenth O site, O(17) is bonded in a distorted L-shaped geometry to one Cd(5) and one C(27) atom. In the eighteenth O site, O(18) is bonded in a distorted L-shaped geometry to one Cd(5) and one C(27) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Cd(2) and one C(28) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one Cd(3) and one C(28) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one C(36) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Cd(4) and one C(36) atom. In the twenty-third O site, O(23) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(35) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one Cd(3) and one C(35) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Cd]23(O1)O[C]O[Cd]1(O[C]O1)(O[C]O2)O[C]O3 ,1 [C]1O[Cd]234O[C]O[Cd]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 6.58 A, density 1.11 g/cm3, surface area 3167.53 m2/g, accessible volume 0.54 cm3/g

MUGFOK_clean

MoNi2H40(C3N2)8(CH)12 crystallizes in the tetragonal I4_1/amd space group. The structure consists of sixteen 02329_fluka molecules and sixteen ethane molecules inside a MoNi2H40(C3N2)8 framework. In the MoNi2H40(C3N2)8 framework, Mo(1) is bonded in a 8-coordinate geometry to four equivalent C(3) and four equivalent C(4) atoms. All Mo(1)-C(3) bond lengths are 2.08 Å. All Mo(1)-C(4) bond lengths are 2.11 Å. Ni(1) is bonded in an octahedral geometry to two equivalent N(3) and four equivalent N(1) atoms. Both Ni(1)-N(3) bond lengths are 2.01 Å. All Ni(1)-N(1) bond lengths are 2.07 Å. There are four inequivalent C sites. In the first C site, C(3) is bonded in a distorted linear geometry to one Mo(1) and one N(2) atom. The C(3)-N(2) bond length is 1.20 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one Mo(1) and one N(3) atom. The C(4)-N(3) bond length is 1.16 Å. In the third C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one H(1), and one H(2) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. In the fourth C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(4,5) atoms. The C(2)-N(1) bond length is 1.51 Å. Both C(2)-H(4,5) bond lengths are 0.97 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ni(1), one C(1), one C(2), and one H(6) atom. The N(1)-H(6) bond length is 0.91 Å. In the second N site, N(3) is bonded in a linear geometry to one Ni(1) and one C(4) atom. In the third N site, N(2) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) 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(4,5) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one N(1) atom. Linkers: 5 [C]C[C@H]1CNCCNC[C@H](C[C])CNCCNC1. Metal clusters: 4 [Ni] ,2 [Mo]. The MOF has largest included sphere 5.97 A, density 1.03 g/cm3, surface area 4658.80 m2/g, accessible volume 0.45 cm3/g

TADCOS_clean

Zn(PO4)2 crystallizes in the orthorhombic Pna2_1 space group. Zn(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.93 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(5) bond length is 1.90 Å. The Zn(1)-O(8) bond length is 1.93 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.58 Å. The P(1)-O(5) bond length is 1.49 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.58 Å. The P(2)-O(8) bond length is 1.51 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(2) 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 single-bond geometry to one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 4 [Zn]. RCSR code: dmp. The MOF has largest included sphere 5.56 A, density 1.28 g/cm3, surface area 3434.69 m2/g, accessible volume 0.38 cm3/g

UKUTEB_clean

Zn2SiC30N2H17O9(CH)4 crystallizes in the monoclinic P2_1/c space group. The structure consists of sixteen 02329_fluka molecules inside a Zn2SiC30N2H17O9 framework. In the Zn2SiC30N2H17O9 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one N(1), one O(2), one O(3), and one O(9) atom. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-O(2) bond length is 2.00 Å. The Zn(1)-O(3) bond length is 2.01 Å. The Zn(1)-O(9) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(4), one O(6), one O(7), and one O(9) atom. The Zn(2)-O(4) bond length is 2.00 Å. The Zn(2)-O(6) bond length is 1.94 Å. The Zn(2)-O(7) bond length is 1.95 Å. The Zn(2)-O(9) bond length is 1.93 Å. Si(1) is bonded in a tetrahedral geometry to one C(11), one C(18), one C(25), and one C(4) atom. The Si(1)-C(11) bond length is 1.87 Å. The Si(1)-C(18) bond length is 1.85 Å. The Si(1)-C(25) bond length is 1.88 Å. The Si(1)-C(4) bond length is 1.87 Å. There are thirty inequivalent C sites. In the first C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(20,21) atom. The C(33)-C(32) bond length is 1.38 Å. The C(33)-H(20,21) bond length is 0.93 Å. In the second C site, C(34) is bonded in a distorted single-bond geometry to one C(32) and one H(20,21) atom. The C(34)-C(32) bond length is 1.38 Å. The C(34)-H(20,21) 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 1.49 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 fourth 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 1.37 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a distorted trigonal planar geometry to one Si(1), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.39 Å. In the seventh C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the eighth C site, C(7) is bonded in a single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the ninth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.51 Å. The C(8)-O(3) bond length is 1.22 Å. The C(8)-O(4) bond length is 1.28 Å. In the tenth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.39 Å. In the eleventh C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-H(5) bond length is 0.93 Å. In the twelfth C site, C(11) is bonded in a trigonal planar geometry to one Si(1), one C(10), and one C(12) atom. The C(11)-C(12) bond length is 1.38 Å. In the thirteenth 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 fourteenth C site, C(14) is bonded in a single-bond geometry to one C(9) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(7), and one O(8) atom. The C(15)-C(16) bond length is 1.46 Å. The C(15)-O(7) bond length is 1.27 Å. The C(15)-O(8) bond length is 1.20 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 1.40 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(9) atom. The C(17)-C(18) bond length is 1.38 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 Si(1), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.41 Å. In the nineteenth C site, C(19) is bonded in a single-bond geometry to one C(18) and one H(10) atom. The C(19)-H(10) bond length is 0.93 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(5), and one O(6) atom. The C(22)-C(23) bond length is 1.51 Å. The C(22)-O(5) bond length is 1.21 Å. The C(22)-O(6) bond length is 1.27 Å. In the twenty-second C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(28) bond length is 1.35 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(13) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(13) bond length is 0.93 Å. In the twenty-fourth C site, C(25) is bonded in a trigonal planar geometry to one Si(1), one C(24), and one C(26) atom. The C(25)-C(26) bond length is 1.40 Å. In the twenty-fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(14) atom. The C(26)-H(14) bond length is 0.93 Å. In the twenty-sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(28)-H(16) bond length is 0.93 Å. In the twenty-seventh C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(17) atom. The C(29)-N(1) bond length is 1.37 Å. The C(29)-H(17) bond length is 0.93 Å. In the twenty-eighth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(18) atom. The C(30)-N(2) bond length is 1.37 Å. The C(30)-H(18) bond length is 0.93 Å. In the twenty-ninth C site, C(31) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(19) atom. The C(31)-N(1) bond length is 1.30 Å. The C(31)-N(2) bond length is 1.33 Å. The C(31)-H(19) bond length is 0.93 Å. In the thirtieth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(33), one C(34), and one N(2) atom. The C(32)-N(2) bond length is 1.44 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one C(30), one C(31), and one C(32) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(29), and one C(31) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(10) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(20,21) is bonded in a single-bond geometry to one C(33) atom. There are nine inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the second O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the third O site, O(5) is bonded in a single-bond geometry to one C(22) atom. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(22) atom. In the fifth O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(15) atom. In the sixth O site, O(8) is bonded in a single-bond geometry to one C(15) atom. In the seventh O site, O(9) is bonded in a water-like geometry to one Zn(1) and one Zn(2) atom. In the eighth O site, O(1) is bonded in a distorted single-bond geometry to one C(1) atom. In the ninth O site, O(2) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. Linkers: 2 c1cn(-c2ccc(-n3ccnc3)cc2)cn1 ,4 [O]C(=O)c1cccc([Si](c2cccc(C([O])=O)c2)(c2cccc(C([O])=O)c2)c2cccc(C([O])=O)c2)c1. Metal clusters: 4 O=[C]O[Zn]1O[C]O[Zn](O[C]=O)(O[C]=O)O1. RCSR code: pts. The MOF has largest included sphere 4.88 A, density 1.26 g/cm3, surface area 4560.34 m2/g, accessible volume 0.32 cm3/g

FIQYUA_clean

Co(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 65-67°. The Co(1)-O(1) bond length is 2.05 Å. The Co(1)-O(11) bond length is 2.09 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(5) bond length is 2.09 Å. The Co(1)-O(7) bond length is 2.12 Å. The Co(1)-O(9) bond length is 2.12 Å. In the second Co site, Co(2) is bonded to one O(11), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form edge-sharing CoO6 octahedra. The Co(2)-O(11) bond length is 2.08 Å. The Co(2)-O(4) bond length is 2.04 Å. The Co(2)-O(5) bond length is 2.11 Å. The Co(2)-O(6) bond length is 2.05 Å. The Co(2)-O(7) bond length is 2.11 Å. The Co(2)-O(9) bond length is 2.12 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(8) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Co(3)-O(1) bond lengths are 2.12 Å. Both Co(3)-O(12) bond lengths are 2.10 Å. Both Co(3)-O(8) bond lengths are 2.06 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Co(4)-O(10) bond lengths are 2.08 Å. Both Co(4)-O(2) bond lengths are 2.08 Å. Both Co(4)-O(3) bond lengths are 2.11 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.91 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.96 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.90 Å. The C(3)-O(5) bond length is 1.27 Å. The C(3)-O(6) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.90 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 1.05 Å. The C(5)-O(10) bond length is 1.24 Å. The C(5)-O(9) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.80 Å. The C(6)-O(11) bond length is 1.27 Å. The C(6)-O(12) bond length is 1.23 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Co]. The MOF has largest included sphere 4.63 A, density 1.86 g/cm3, surface area 2560.96 m2/g, accessible volume 0.19 cm3/g

YOYQIO_clean

Mn2C45H21(N2O)6(CH)18 crystallizes in the monoclinic C2/c space group. The structure consists of seventy-two 02329_fluka molecules inside a Mn2C45H21(N2O)6 framework. In the Mn2C45H21(N2O)6 framework, Mn(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one O(1), one O(2), and one O(3) atom. The Mn(1)-N(1) bond length is 2.27 Å. The Mn(1)-N(2) bond length is 2.29 Å. The Mn(1)-N(3) bond length is 2.31 Å. The Mn(1)-O(1) bond length is 2.14 Å. The Mn(1)-O(2) bond length is 2.13 Å. The Mn(1)-O(3) bond length is 2.13 Å. There are twenty-four inequivalent C sites. In the first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(32) and two equivalent O(1) atoms. The C(31)-C(32) bond length is 1.49 Å. Both C(31)-O(1) bond lengths are 1.26 Å. In the second C site, C(32) is bonded in a trigonal planar geometry to one C(31) and two equivalent C(3) atoms. Both C(32)-C(3) bond lengths are 1.38 Å. In the third C site, C(33) is bonded in a distorted single-bond geometry to two equivalent C(6) and one H(20) atom. Both C(33)-C(6) bond lengths are 1.38 Å. The C(33)-H(20) bond length is 0.93 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.25 Å. In the fifth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(5) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.40 Å. In the sixth C site, C(3) is bonded in a single-bond geometry to one C(32), one C(6), and one H(1) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the seventh C site, C(4) is bonded in a single-bond geometry to one C(2), one C(7), and one H(2) atom. The C(4)-C(7) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the eighth C site, C(5) is bonded in a 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 ninth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one C(33), and one N(4) atom. The C(6)-N(4) bond length is 1.45 Å. In the tenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(4), one C(9), and one N(5) atom. The C(7)-C(9) bond length is 1.40 Å. The C(7)-N(5) bond length is 1.44 Å. In the eleventh C site, C(8) is bonded in a distorted single-bond geometry to one N(6) atom. The C(8)-N(6) bond length is 1.43 Å. In the twelfth C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(10) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(5) atom. The C(10)-N(3) bond length is 1.30 Å. The C(10)-N(4) bond length is 1.37 Å. The C(10)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(11) is bonded in a 3-coordinate geometry to one C(16), one C(17), and one N(4) atom. The C(11)-C(16) bond length is 1.41 Å. The C(11)-C(17) bond length is 1.40 Å. The C(11)-N(4) bond length is 1.39 Å. In the fifteenth C site, C(12) is bonded in a 3-coordinate geometry to one C(18), one C(19), and one N(5) atom. The C(12)-C(18) bond length is 1.40 Å. The C(12)-C(19) bond length is 1.39 Å. The C(12)-N(5) bond length is 1.38 Å. In the sixteenth C site, C(13) is bonded in a trigonal planar geometry to one N(2), one N(5), and one H(6) atom. The C(13)-N(2) bond length is 1.30 Å. The C(13)-N(5) bond length is 1.36 Å. The C(13)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(14) is bonded in a trigonal planar geometry to one N(1), one N(6), and one H(7) atom. The C(14)-N(1) bond length is 1.31 Å. The C(14)-N(6) bond length is 1.36 Å. The C(14)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(20), one C(21), and one N(6) atom. The C(15)-C(20) bond length is 1.40 Å. The C(15)-C(21) bond length is 1.37 Å. The C(15)-N(6) bond length is 1.37 Å. In the nineteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one N(3) atom. The C(16)-N(3) bond length is 1.39 Å. In the twentieth C site, C(17) is bonded in a distorted single-bond geometry to one C(11) and one H(8,9) atom. The C(17)-H(8,9) bond length is 0.93 Å. In the twenty-first C site, C(18) is bonded in a distorted single-bond geometry to one C(12) and one N(2) atom. The C(18)-N(2) bond length is 1.40 Å. In the twenty-second C site, C(19) is bonded in a distorted single-bond geometry to one C(12) and one H(8,9) atom. The C(19)-H(8,9) bond length is 0.93 Å. In the twenty-third C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one N(1) atom. The C(20)-N(1) bond length is 1.39 Å. In the twenty-fourth C site, C(21) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(14), and one C(20) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(13), and one C(18) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(10), and one C(16) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(6) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(7) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(8) atom. There are ten 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(13) 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(17) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(33) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(31) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. Linkers: 13 [O]C(=O)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1. Metal clusters: 4 [C]1O[Mn]2O[C]O[Mn](O1)O[C]O2. The MOF has largest included sphere 6.68 A, density 1.08 g/cm3, surface area 4399.09 m2/g, accessible volume 0.46 cm3/g

FUFTUX_clean

NaCo2C63H38(N2O9)2(CH)15 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixty 02329_fluka molecules and four NaCo2C63H38(N2O9)2 clusters. In each NaCo2C63H38(N2O9)2 cluster, Na(1) is bonded to one O(11), one O(14), one O(16), one O(17), one O(8), and one O(9) atom to form NaO6 octahedra that share an edgeedge with one Co(2)N2O4 octahedra. The Na(1)-O(11) bond length is 2.25 Å. The Na(1)-O(14) bond length is 2.51 Å. The Na(1)-O(16) bond length is 2.37 Å. The Na(1)-O(17) bond length is 2.29 Å. The Na(1)-O(8) bond length is 2.30 Å. The Na(1)-O(9) bond length is 2.43 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one N(3), one N(4), one O(16), one O(18), one O(7), and one O(8) atom. The Co(1)-N(3) bond length is 2.16 Å. The Co(1)-N(4) bond length is 2.10 Å. The Co(1)-O(16) bond length is 2.08 Å. The Co(1)-O(18) bond length is 2.00 Å. The Co(1)-O(7) bond length is 2.10 Å. The Co(1)-O(8) bond length is 2.38 Å. In the second Co site, Co(2) is bonded to one N(1), one N(2), one O(10), one O(14), one O(15), and one O(9) atom to form distorted CoN2O4 octahedra that share an edgeedge with one Na(1)O6 octahedra. The Co(2)-N(1) bond length is 2.13 Å. The Co(2)-N(2) bond length is 2.12 Å. The Co(2)-O(10) bond length is 2.13 Å. The Co(2)-O(14) bond length is 2.05 Å. The Co(2)-O(15) bond length is 2.05 Å. The Co(2)-O(9) bond length is 2.26 Å. There are sixty-three 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 1.50 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one 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 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 1.52 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(5) atom. The C(4)-C(10) bond length is 1.51 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(11), one C(4), and one C(6) atom. The C(5)-C(11) 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 trigonal planar geometry to one C(1), one C(12), and one C(5) atom. The C(6)-C(12) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one C(1); two equivalent H(1,2); and one O(6) atom. Both C(7)-H(1,2) bond lengths are 0.97 Å. The C(7)-O(6) bond length is 1.43 Å. In the eighth C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to one C(2); two equivalent H(3,4); and one O(1) atom. Both C(8)-H(3,4) bond lengths are 0.97 Å. The C(8)-O(1) bond length is 1.43 Å. In the ninth C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(3); two equivalent H(5,6); and one O(2) atom. Both C(9)-H(5,6) bond lengths are 0.97 Å. The C(9)-O(2) bond length is 1.44 Å. In the tenth C site, C(10) is bonded in a distorted trigonal non-coplanar geometry to one C(4); two equivalent H(7,8); and one O(3) atom. Both C(10)-H(7,8) bond lengths are 0.97 Å. The C(10)-O(3) bond length is 1.43 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal non-coplanar geometry to one C(5); two equivalent H(9,10); and one O(4) atom. Both C(11)-H(9,10) bond lengths are 0.97 Å. The C(11)-O(4) bond length is 1.43 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one C(6); two equivalent H(11,12); and one O(5) atom. Both C(12)-H(11,12) bond lengths are 0.97 Å. The C(12)-O(5) bond length is 1.43 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one O(6) atom. The C(13)-O(6) bond length is 1.38 Å. In the fourteenth C site, C(16) is bonded in a single-bond geometry to one C(17) and one H(15) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(15) 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(19) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(19) bond length is 1.49 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(16,33) atom. The C(18)-H(16,33) bond length is 0.93 Å. In the seventeenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(15), and one O(16) atom. The C(19)-O(15) bond length is 1.27 Å. The C(19)-O(16) bond length is 1.25 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one O(1) atom. The C(20)-O(1) bond length is 1.37 Å. In the nineteenth C site, C(23) is bonded in a single-bond geometry to one C(24) and one H(19) atom. The C(23)-C(24) bond length is 1.36 Å. The C(23)-H(19) bond length is 0.93 Å. In the twentieth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(26) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(26) bond length is 1.50 Å. In the twenty-first C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(20) atom. The C(25)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(27) is bonded in a single-bond geometry to one O(2) atom. The C(27)-O(2) bond length is 1.37 Å. In the twenty-third C site, C(26) is bonded in a bent 120 degrees geometry to one C(24), one O(7), and one O(8) atom. The C(26)-O(7) bond length is 1.26 Å. The C(26)-O(8) bond length is 1.23 Å. In the twenty-fourth C site, C(30) is bonded in a single-bond geometry to one C(31) and one H(23) atom. The C(30)-C(31) bond length is 1.37 Å. The C(30)-H(23) bond length is 0.93 Å. In the twenty-fifth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(54) atom. The C(31)-C(32) bond length is 1.38 Å. The C(31)-C(54) bond length is 1.51 Å. In the twenty-sixth C site, C(33) is bonded in a distorted single-bond geometry to one O(3) atom. The C(33)-O(3) bond length is 1.39 Å. In the twenty-seventh C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(24) atom. The C(32)-H(24) bond length is 0.93 Å. In the twenty-eighth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(25) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(25) bond length is 0.93 Å. In the twenty-ninth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(39) atom. The C(35)-C(36) bond length is 1.37 Å. The C(35)-C(39) bond length is 1.52 Å. In the thirtieth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(26) atom. The C(36)-H(26) bond length is 0.93 Å. In the thirty-first C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(17), and one O(18) atom. The C(39)-O(17) bond length is 1.22 Å. The C(39)-O(18) bond length is 1.26 Å. In the thirty-second C site, C(40) is bonded in a trigonal planar geometry to one C(41), one C(45), and one C(46) atom. The C(40)-C(41) bond length is 1.38 Å. The C(40)-C(45) bond length is 1.39 Å. The C(40)-C(46) bond length is 1.48 Å. In the thirty-third C site, C(41) is bonded in a distorted single-bond geometry to one C(40), one C(42), and one H(29) atom. The C(41)-C(42) bond length is 1.38 Å. The C(41)-H(29) bond length is 0.93 Å. In the thirty-fourth C site, C(42) is bonded in a distorted trigonal planar geometry to one C(41), one C(43), and one O(5) atom. The C(42)-C(43) bond length is 1.38 Å. The C(42)-O(5) bond length is 1.37 Å. In the thirty-fifth C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(30) atom. The C(43)-H(30) bond length is 0.93 Å. In the thirty-sixth C site, C(45) is bonded in a distorted single-bond geometry to one C(40) and one H(32) atom. The C(45)-H(32) bond length is 0.93 Å. In the thirty-seventh C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(11), and one O(12) atom. The C(46)-O(11) bond length is 1.21 Å. The C(46)-O(12) bond length is 1.30 Å. In the thirty-eighth C site, C(47) is bonded in a trigonal planar geometry to one C(48), one C(52), and one C(53) atom. The C(47)-C(48) bond length is 1.39 Å. The C(47)-C(52) bond length is 1.39 Å. The C(47)-C(53) bond length is 1.49 Å. In the thirty-ninth C site, C(48) is bonded in a single-bond geometry to one C(47) and one H(16,33) atom. The C(48)-H(16,33) bond length is 0.93 Å. In the fortieth C site, C(49) is bonded in a distorted single-bond geometry to one O(4) atom. The C(49)-O(4) bond length is 1.37 Å. In the forty-first C site, C(52) is bonded in a distorted single-bond geometry to one C(47) and one H(36) atom. The C(52)-H(36) bond length is 0.93 Å. In the forty-second C site, C(53) is bonded in a distorted bent 120 degrees geometry to one C(47), one O(10), and one O(9) atom. The C(53)-O(10) bond length is 1.27 Å. The C(53)-O(9) bond length is 1.27 Å. In the forty-third C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(13), and one O(14) atom. The C(54)-O(13) bond length is 1.26 Å. The C(54)-O(14) bond length is 1.25 Å. In the forty-fourth C site, C(55) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(37) atom. The C(55)-N(2) bond length is 1.33 Å. The C(55)-H(37) bond length is 0.93 Å. In the forty-fifth C site, C(57) is bonded in a distorted single-bond geometry to one C(58) and one H(39) atom. The C(57)-C(58) bond length is 1.41 Å. The C(57)-H(39) bond length is 0.93 Å. In the forty-sixth C site, C(58) is bonded in a trigonal planar geometry to one C(57), one C(59), and one C(63) atom. The C(58)-C(59) bond length is 1.40 Å. The C(58)-C(63) bond length is 1.43 Å. In the forty-seventh C site, C(59) is bonded in a distorted trigonal planar geometry to one C(58), one C(60), and one N(2) atom. The C(59)-C(60) bond length is 1.43 Å. The C(59)-N(2) bond length is 1.36 Å. In the forty-eighth C site, C(60) is bonded in a distorted trigonal planar geometry to one C(59), one C(61), and one N(1) atom. The C(60)-C(61) bond length is 1.41 Å. The C(60)-N(1) bond length is 1.35 Å. In the forty-ninth C site, C(61) is bonded in a trigonal planar geometry to one C(60), one C(62), and one C(64) atom. The C(61)-C(62) bond length is 1.42 Å. The C(61)-C(64) bond length is 1.41 Å. In the fiftieth C site, C(62) is bonded in a distorted single-bond geometry to one C(61) and one H(40) atom. The C(62)-H(40) bond length is 0.93 Å. In the fifty-first C site, C(63) is bonded in a distorted single-bond geometry to one C(58) and one H(41) atom. The C(63)-H(41) bond length is 0.93 Å. In the fifty-second C site, C(64) is bonded in a distorted single-bond geometry to one C(61) and one H(42) atom. The C(64)-H(42) bond length is 0.93 Å. In the fifty-third C site, C(66) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(44) atom. The C(66)-N(1) bond length is 1.33 Å. The C(66)-H(44) bond length is 0.93 Å. In the fifty-fourth C site, C(67) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(45) atom. The C(67)-N(3) bond length is 1.31 Å. The C(67)-H(45) bond length is 0.93 Å. In the fifty-fifth C site, C(69) is bonded in a distorted single-bond geometry to one C(70) and one H(47) atom. The C(69)-C(70) bond length is 1.38 Å. The C(69)-H(47) bond length is 0.93 Å. In the fifty-sixth C site, C(70) is bonded in a trigonal planar geometry to one C(69), one C(71), and one C(75) atom. The C(70)-C(71) bond length is 1.41 Å. The C(70)-C(75) bond length is 1.45 Å. In the fifty-seventh C site, C(71) is bonded in a distorted trigonal planar geometry to one C(70), one C(72), and one N(3) atom. The C(71)-C(72) bond length is 1.43 Å. The C(71)-N(3) bond length is 1.36 Å. In the fifty-eighth C site, C(72) is bonded in a distorted trigonal planar geometry to one C(71), one C(73), and one N(4) atom. The C(72)-C(73) bond length is 1.41 Å. The C(72)-N(4) bond length is 1.34 Å. In the fifty-ninth C site, C(73) is bonded in a trigonal planar geometry to one C(72), one C(74), and one C(78) atom. The C(73)-C(74) bond length is 1.42 Å. The C(73)-C(78) bond length is 1.38 Å. In the sixtieth C site, C(74) is bonded in a distorted single-bond geometry to one C(73) and one H(48) atom. The C(74)-H(48) bond length is 0.93 Å. In the sixty-first C site, C(75) is bonded in a distorted single-bond geometry to one C(70) and one H(49) atom. The C(75)-H(49) bond length is 0.93 Å. In the sixty-second C site, C(76) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(50) atom. The C(76)-N(4) bond length is 1.32 Å. The C(76)-H(50) bond length is 0.93 Å. In the sixty-third C site, C(78) is bonded in a distorted single-bond geometry to one C(73) and one H(52) atom. The C(78)-H(52) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(2), one C(60), and one C(66) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(55), and one C(59) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(67), and one C(71) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(72), and one C(76) atom. There are thirty-one inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(9,10) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(11,12) is bonded in a single-bond geometry to one C(12) 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(16,33) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(23) is bonded in a single-bond geometry to one C(30) atom. In the twelfth H site, H(24) is bonded in a single-bond geometry to one C(32) atom. In the thirteenth H site, H(25) is bonded in a single-bond geometry to one C(34) atom. In the fourteenth H site, H(26) is bonded in a single-bond geometry to one C(36) atom. In the fifteenth H site, H(29) is bonded in a single-bond geometry to one C(41) atom. In the sixteenth H site, H(30) is bonded in a single-bond geometry to one C(43) atom. In the seventeenth H site, H(32) is bonded in a single-bond geometry to one C(45) atom. In the eighteenth H site, H(36) is bonded in a single-bond geometry to one C(52) atom. In the nineteenth H site, H(37) is bonded in a single-bond geometry to one C(55) atom. In the twentieth H site, H(39) is bonded in a single-bond geometry to one C(57) atom. In the twenty-first H site, H(44) is bonded in a single-bond geometry to one C(66) atom. In the twenty-second H site, H(45) is bonded in a single-bond geometry to one C(67) atom. In the twenty-third H site, H(41) is bonded in a single-bond geometry to one C(63) atom. In the twenty-fourth H site, H(49) is bonded in a single-bond geometry to one C(75) atom. In the twenty-fifth H site, H(50) is bonded in a single-bond geometry to one C(76) atom. In the twenty-sixth H site, H(47) is bonded in a single-bond geometry to one C(69) atom. In the twenty-seventh H site, H(53) is bonded in a single-bond geometry to one O(12) atom. The H(53)-O(12) bond length is 0.82 Å. In the twenty-eighth H site, H(48) is bonded in a single-bond geometry to one C(74) atom. In the twenty-ninth H site, H(52) is bonded in a single-bond geometry to one C(78) atom. In the thirtieth H site, H(40) is bonded in a single-bond geometry to one C(62) atom. In the thirty-first H site, H(42) is bonded in a single-bond geometry to one C(64) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one C(20) and one C(8) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(42) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one C(11) and one C(49) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one C(27) and one C(9) atom. In the fifth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Co(2), and one C(53) atom. In the sixth O site, O(10) is bonded in an L-shaped geometry to one Co(2) and one C(53) atom. In the seventh O site, O(11) is bonded in a bent 150 degrees geometry to one Na(1) and one C(46) atom. In the eighth O site, O(12) is bonded in a water-like geometry to one C(46) and one H(53) atom. In the ninth O site, O(13) is bonded in a single-bond geometry to one C(54) atom. In the tenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(1), one Co(2), and one C(54) atom. In the eleventh O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one C(39) atom. In the twelfth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(19) atom. In the thirteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one C(19) atom. In the fourteenth O site, O(3) is bonded in a bent 120 degrees geometry to one C(10) and one C(33) atom. In the fifteenth O site, O(6) is bonded in a bent 120 degrees geometry to one C(13) and one C(7) atom. In the sixteenth O site, O(7) is bonded in an L-shaped geometry to one Co(1) and one C(26) atom. In the seventeenth O site, O(8) is bonded in a distorted T-shaped geometry to one Na(1), one Co(1), and one C(26) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Co(1) and one C(39) atom. Linkers: 4 [O]C(=O)c1cccc(OCc2c(COc3cccc(C([O])=O)c3)c(COc3cccc(C([O])=O)c3)c(COc3cccc(C(=O)O)c3)c(COc3cccc(C([O])=O)c3)c2COc2cccc(C([O])=O)c2)c1 ,2 c1cnc2c(c1)ccc1cccnc12. Metal clusters: 4 O=[C]O[Co](O[C]O[Co]1(O[C]=O)O[C]O1)O[C]=O.O[C]O[Na]. RCSR code: sra. The MOF has largest included sphere 4.85 A, density 1.36 g/cm3, surface area 4572.03 m2/g, accessible volume 0.27 cm3/g

REJLAU_clean

Cu6H8(C2N)7 crystallizes in the monoclinic C2 space group. The structure consists of a Cu6H8(C2N)7 framework. There are twelve inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one C(11), one N(14), and one N(2) atom. The Cu(1)-C(11) bond length is 1.88 Å. The Cu(1)-N(14) bond length is 2.00 Å. The Cu(1)-N(2) bond length is 1.99 Å. In the second Cu site, Cu(2) is bonded in a T-shaped geometry to one C(12), one C(5), and one H(16) atom. The Cu(2)-C(12) bond length is 1.85 Å. The Cu(2)-C(5) bond length is 1.85 Å. The Cu(2)-H(16) bond length is 2.04 Å. In the third Cu site, Cu(3) is bonded in a linear geometry to one C(13) and one C(6) atom. The Cu(3)-C(13) bond length is 1.84 Å. The Cu(3)-C(6) bond length is 1.84 Å. In the fourth Cu site, Cu(4) is bonded in a linear geometry to one C(14) and one C(7) atom. The Cu(4)-C(14) bond length is 1.85 Å. The Cu(4)-C(7) bond length is 1.85 Å. In the fifth Cu site, Cu(5) is bonded in a distorted trigonal planar geometry to one C(10), one C(15), and one C(8) atom. The Cu(5)-C(10) bond length is 1.92 Å. The Cu(5)-C(15) bond length is 1.99 Å. The Cu(5)-C(8) bond length is 1.93 Å. In the sixth Cu site, Cu(6) is bonded in a trigonal planar geometry to one C(17), one C(9), and one N(10) atom. The Cu(6)-C(17) bond length is 1.91 Å. The Cu(6)-C(9) bond length is 1.90 Å. The Cu(6)-N(10) bond length is 1.96 Å. In the seventh Cu site, Cu(7) is bonded in a trigonal planar geometry to one C(24), one N(12), and one N(4) atom. The Cu(7)-C(24) bond length is 1.88 Å. The Cu(7)-N(12) bond length is 1.99 Å. The Cu(7)-N(4) bond length is 2.00 Å. In the eighth Cu site, Cu(8) is bonded in a distorted T-shaped geometry to one C(25), one N(5), and one H(8) atom. The Cu(8)-C(25) bond length is 1.85 Å. The Cu(8)-N(5) bond length is 1.85 Å. The Cu(8)-H(8) bond length is 2.04 Å. In the ninth Cu site, Cu(9) is bonded in a linear geometry to one N(6) and one N(9) atom. The Cu(9)-N(6) bond length is 1.84 Å. The Cu(9)-N(9) bond length is 1.84 Å. In the tenth Cu site, Cu(10) is bonded in a linear geometry to one C(22) and one C(26) atom. The Cu(10)-C(22) bond length is 1.85 Å. The Cu(10)-C(26) bond length is 1.85 Å. In the eleventh Cu site, Cu(11) is bonded in a distorted trigonal planar geometry to one C(23), one C(27), and one N(7) atom. The Cu(11)-C(23) bond length is 1.92 Å. The Cu(11)-C(27) bond length is 1.99 Å. The Cu(11)-N(7) bond length is 1.93 Å. In the twelfth Cu site, Cu(12) is bonded in a trigonal planar geometry to one C(16), one C(28), and one N(8) atom. The Cu(12)-C(16) bond length is 1.96 Å. The Cu(12)-C(28) bond length is 1.91 Å. The Cu(12)-N(8) bond length is 1.90 Å. There are twenty-four inequivalent C sites. In the first C site, C(17) is bonded in a linear geometry to one Cu(6) and one C(28) atom. The C(17)-C(28) bond length is 1.15 Å. In the second C site, C(22) is bonded in a linear geometry to one Cu(10) and one N(9) atom. The C(22)-N(9) bond length is 1.15 Å. In the third C site, C(23) is bonded in a linear geometry to one Cu(11) and one N(10) atom. The C(23)-N(10) bond length is 1.14 Å. In the fourth C site, C(24) is bonded in a linear geometry to one Cu(7) and one N(5) atom. The C(24)-N(5) bond length is 1.15 Å. In the fifth C site, C(25) is bonded in a linear geometry to one Cu(8) and one N(6) atom. The C(25)-N(6) bond length is 1.15 Å. In the sixth C site, C(26) is bonded in a linear geometry to one Cu(10) and one N(7) atom. The C(26)-N(7) bond length is 1.15 Å. In the seventh C site, C(27) is bonded in a linear geometry to one Cu(11) and one N(8) atom. The C(27)-N(8) bond length is 1.15 Å. In the eighth C site, C(28) is bonded in a linear geometry to one Cu(12) and one C(17) atom. In the ninth C site, C(1,18) is bonded in a distorted trigonal planar geometry to one C(2,19); one N(1,11); and one N(2) atom. The C(1,18)-C(2,19) bond length is 1.47 Å. The C(1,18)-N(1,11) bond length is 1.36 Å. The C(1,18)-N(2) bond length is 1.31 Å. In the tenth C site, C(2,19) is bonded in a trigonal non-coplanar geometry to one C(1,18); one H(2,10); and two equivalent H(1,3,9,11) atoms. The C(2,19)-H(2,10) bond length is 0.96 Å. Both C(2,19)-H(1,3,9,11) bond lengths are 0.96 Å. In the eleventh C site, C(3,20) is bonded in a distorted trigonal planar geometry to one C(4,21); one N(1,11); and one N(4) atom. The C(3,20)-C(4,21) bond length is 1.48 Å. The C(3,20)-N(1,11) bond length is 1.35 Å. The C(3,20)-N(4) bond length is 1.31 Å. In the twelfth C site, C(4,21) is bonded in a trigonal non-coplanar geometry to one C(3,20); one H(4,12); and two equivalent H(5,6,13,14) atoms. The C(4,21)-H(4,12) bond length is 0.96 Å. Both C(4,21)-H(5,6,13,14) bond lengths are 0.96 Å. In the thirteenth C site, C(5) is bonded in a linear geometry to one Cu(2) and one C(11) atom. The C(5)-C(11) bond length is 1.15 Å. In the fourteenth C site, C(6) is bonded in a linear geometry to one Cu(3) and one C(12) atom. The C(6)-C(12) bond length is 1.15 Å. In the fifteenth C site, C(7) is bonded in a linear geometry to one Cu(4) and one C(13) atom. The C(7)-C(13) bond length is 1.15 Å. In the sixteenth C site, C(8) is bonded in a distorted linear geometry to one Cu(5) and one C(14) atom. The C(8)-C(14) bond length is 1.15 Å. In the seventeenth C site, C(9) is bonded in a linear geometry to one Cu(6) and one C(15) atom. The C(9)-C(15) bond length is 1.15 Å. In the eighteenth C site, C(10) is bonded in a linear geometry to one Cu(5) and one C(16) atom. The C(10)-C(16) bond length is 1.14 Å. In the nineteenth C site, C(11) is bonded in a linear geometry to one Cu(1) and one C(5) atom. In the twentieth C site, C(12) is bonded in a linear geometry to one Cu(2) and one C(6) atom. In the twenty-first C site, C(13) is bonded in a linear geometry to one Cu(3) and one C(7) atom. In the twenty-second C site, C(14) is bonded in a linear geometry to one Cu(4) and one C(8) atom. In the twenty-third C site, C(15) is bonded in a distorted linear geometry to one Cu(5) and one C(9) atom. In the twenty-fourth C site, C(16) is bonded in a linear geometry to one Cu(12) and one C(10) atom. There are thirteen inequivalent N sites. In the first N site, N(12) is bonded in a 3-coordinate geometry to one Cu(7); one C(1,18); and one N(14) atom. The N(12)-C(1,18) bond length is 1.31 Å. The N(12)-N(14) bond length is 1.40 Å. In the second N site, N(13) is bonded in a bent 120 degrees geometry to one N(1,11); one H(16); and one H(7,15) atom. The N(13)-N(1,11) bond length is 1.40 Å. The N(13)-H(16) bond length is 0.86 Å. The N(13)-H(7,15) bond length is 0.86 Å. In the third N site, N(14) is bonded in a 3-coordinate geometry to one Cu(1); one C(3,20); and one N(12) atom. The N(14)-C(3,20) bond length is 1.31 Å. In the fourth N site, N(1,11) is bonded in a distorted water-like geometry to one C(1,18); one C(3,20); and one N(3) atom. The N(1,11)-N(3) bond length is 1.40 Å. In the fifth N site, N(2) is bonded in a 3-coordinate geometry to one Cu(1); one C(1,18); and one N(4) atom. The N(2)-N(4) bond length is 1.40 Å. In the sixth N site, N(3) is bonded in a bent 120 degrees geometry to one N(1,11); one H(7,15); and one H(8) atom. The N(3)-H(7,15) bond length is 0.86 Å. The N(3)-H(8) bond length is 0.86 Å. In the seventh N site, N(4) is bonded in a 3-coordinate geometry to one Cu(7); one C(3,20); and one N(2) atom. In the eighth N site, N(5) is bonded in a linear geometry to one Cu(8) and one C(24) atom. In the ninth N site, N(6) is bonded in a linear geometry to one Cu(9) and one C(25) atom. In the tenth N site, N(7) is bonded in a linear geometry to one Cu(11) and one C(26) atom. In the eleventh N site, N(8) is bonded in a linear geometry to one Cu(12) and one C(27) atom. In the twelfth N site, N(9) is bonded in a linear geometry to one Cu(9) and one C(22) atom. In the thirteenth N site, N(10) is bonded in a linear geometry to one Cu(6) and one C(23) atom. There are seven inequivalent H sites. In the first H site, H(1,3,9,11) is bonded in a single-bond geometry to one C(2,19) atom. In the second H site, H(2,10) is bonded in a single-bond geometry to one C(2,19) atom. In the third H site, H(4,12) is bonded in a single-bond geometry to one C(4,21) atom. In the fourth H site, H(5,6,13,14) is bonded in a single-bond geometry to one C(4,21) atom. In the fifth H site, H(7,15) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one Cu(8) and one N(3) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one Cu(2) and one N(13) atom. Linkers: 8 Cc1nnc(C)n1N. Metal clusters: 48 [Cu]. The MOF has largest included sphere 4.47 A, density 1.75 g/cm3, surface area 3564.54 m2/g, accessible volume 0.26 cm3/g

OYEBIE_clean

ZnC20H16(NO2)2 is alpha oxygen structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ZnC20H16(NO2)2 clusters. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-N(2) bond length is 1.94 Å. The Zn(1)-O(1) bond length is 1.96 Å. The Zn(1)-O(3) bond length is 1.91 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) 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 N(1), and one H(4) atom. The C(5)-C(4) bond length is 1.37 Å. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(3) bond length is 1.36 Å. The C(4)-H(3) bond length is 0.93 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(6) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a water-like geometry to one C(3) and two equivalent H(5,6) atoms. Both C(6)-H(5,6) bond lengths are 0.97 Å. In the seventh C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(13) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(13) bond length is 0.93 Å. In the eighth 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 1.38 Å. The C(14)-C(16) bond length is 1.49 Å. In the ninth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(14) atom. The C(15)-H(14) bond length is 0.93 Å. In the tenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(1), and one O(2) atom. The C(16)-O(1) bond length is 1.28 Å. The C(16)-O(2) bond length is 1.22 Å. In the eleventh 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(17) bond length is 1.38 Å. The C(18)-C(19) bond length is 1.33 Å. The C(18)-C(20) bond length is 1.47 Å. In the twelfth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(16) atom. The C(19)-H(16) bond length is 0.93 Å. In the thirteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.26 Å. The C(20)-O(4) bond length is 1.20 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(15) atom. The C(17)-H(15) bond length is 0.93 Å. In the fifteenth C site, C(7) is bonded in a water-like geometry to one C(10), one H(7), and one H(8) atom. The C(7)-C(10) bond length is 1.45 Å. The C(7)-H(7) bond length is 0.97 Å. The C(7)-H(8) bond length is 0.97 Å. In the sixteenth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(9) atom. The C(8)-C(9) bond length is 1.32 Å. The C(8)-N(2) bond length is 1.32 Å. The C(8)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(10) atom. The C(9)-C(10) bond length is 1.34 Å. The C(9)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(10)-C(11) bond length is 1.37 Å. In the nineteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(11) atom. The C(11)-C(12) bond length is 1.32 Å. The C(11)-H(11) bond length is 0.93 Å. In the twentieth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(2), and one H(12) atom. The C(12)-N(2) bond length is 1.30 Å. The C(12)-H(12) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(12), and one C(8) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the twelfth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the thirteenth H site, H(10) is bonded in a single-bond geometry to one C(9) atom. In the fourteenth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the fifteenth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(16) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(20) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(20) atom. Linkers: 4 c1cc(CCc2ccncc2)ccn1 ,4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 4.33 A, density 1.31 g/cm3, surface area 4815.90 m2/g, accessible volume 0.35 cm3/g

FEVDIV_clean

NiC32N3H20O4C2NH2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four n-methyl methanimine molecules and four NiC32N3H20O4 clusters. In each NiC32N3H20O4 cluster, Ni(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one O(1), one O(2), and one O(4) atom. The Ni(1)-N(1) bond length is 2.09 Å. The Ni(1)-N(2) bond length is 2.04 Å. The Ni(1)-N(3) bond length is 2.14 Å. The Ni(1)-O(1) bond length is 2.12 Å. The Ni(1)-O(2) bond length is 2.15 Å. The Ni(1)-O(4) bond length is 2.03 Å. There are thirty-two inequivalent C sites. In the first C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(19) atom. The C(31)-C(30) bond length is 1.38 Å. The C(31)-H(19) bond length is 0.93 Å. In the second C site, C(29) is bonded in a distorted single-bond geometry to one C(25) and one H(18) atom. The C(29)-C(25) bond length is 1.39 Å. The C(29)-H(18) bond length is 0.93 Å. In the third 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 1.26 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(3) atom. The C(2)-C(12) bond length is 1.38 Å. The C(2)-C(3) bond length is 1.38 Å. In the fifth C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(5) atom. The C(4)-C(10) bond length is 1.38 Å. The C(4)-C(5) bond length is 1.48 Å. In the seventh C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.39 Å. In the eighth C site, C(6) is bonded in a single-bond geometry to one C(5) and one H(2,5) atom. The C(6)-H(2,5) bond length is 0.93 Å. In the ninth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(7)-N(1) bond length is 1.33 Å. The C(7)-H(3) 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(1) and one H(4) atom. The C(8)-N(1) bond length is 1.34 Å. The C(8)-H(4) bond length is 0.93 Å. In the eleventh C site, C(9) is bonded in a single-bond geometry to one C(5) and one H(2,5) atom. The C(9)-H(2,5) bond length is 0.93 Å. In the twelfth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(10) bond length is 1.39 Å. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(13) bond length is 1.48 Å. In the thirteenth C site, C(12) is bonded in a single-bond geometry to one C(11), one C(2), and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(10) is bonded in a single-bond geometry to one C(11), one C(4), and one H(6) atom. The C(10)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(17) bond length is 1.39 Å. In the sixteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(15)-N(2) bond length is 1.34 Å. The C(15)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(16)-N(2) bond length is 1.34 Å. The C(16)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(17)-H(11) bond length is 0.93 Å. In the nineteenth C site, C(14) is bonded in a single-bond geometry to one C(13) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. In the twentieth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(3), and one O(4) atom. The C(18)-C(19) bond length is 1.51 Å. The C(18)-O(3) bond length is 1.24 Å. The C(18)-O(4) bond length is 1.28 Å. In the twenty-first C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.39 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(13) atom. The C(22)-C(21) bond length is 1.38 Å. The C(22)-C(23) bond length is 1.40 Å. The C(22)-H(13) bond length is 0.93 Å. In the twenty-third C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(12) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(30) atom. The C(21)-C(30) bond length is 1.49 Å. In the twenty-fifth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(14) atom. The C(24)-C(23) bond length is 1.40 Å. The C(24)-H(14) bond length is 0.93 Å. In the twenty-sixth C site, C(27) is bonded in a 2-coordinate geometry to one N(3) and one H(16) atom. The C(27)-N(3) bond length is 1.33 Å. The C(27)-H(16) bond length is 0.93 Å. In the twenty-seventh C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(17) atom. The C(28)-N(3) bond length is 1.34 Å. The C(28)-H(17) bond length is 0.93 Å. In the twenty-eighth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(25) atom. The C(23)-C(25) bond length is 1.48 Å. In the twenty-ninth C site, C(25) is bonded in a trigonal planar geometry to one C(23), one C(26), and one C(29) atom. The C(25)-C(26) bond length is 1.38 Å. In the thirtieth C site, C(26) is bonded in a single-bond geometry to one C(25) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the thirty-first C site, C(34) is bonded in a distorted single-bond geometry to one C(30) and one H(22) atom. The C(34)-C(30) bond length is 1.37 Å. The C(34)-H(22) bond length is 0.93 Å. In the thirty-second C site, C(30) is bonded in a trigonal planar geometry to one C(21), one C(31), and one C(34) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(15), and one C(16) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(27), and one C(28) atom. In the third N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(7), and one C(8) atom. There are nineteen 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(2,5) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(14) 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. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(18) atom. In the second O site, O(1) is bonded in an L-shaped geometry to one Ni(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted L-shaped geometry to one Ni(1) and one C(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one C(18) atom. Linkers: 8 [O]C(=O)c1cc(-c2ccncc2)cc(-c2ccncc2)c1. Metal clusters: 4 O=[C]O[Ni]1O[C]O1. The MOF has largest included sphere 4.12 A, density 1.25 g/cm3, surface area 4762.96 m2/g, accessible volume 0.34 cm3/g

QINSUD_clean

MnH3(CO2)3 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mn(1)-O(1) bond lengths are 2.22 Å. Both Mn(1)-O(2) bond lengths are 2.20 Å. Both Mn(1)-O(3) bond lengths are 2.21 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(2), and one O(3) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(1) atoms. The C(2)-H(2) bond length is 0.93 Å. Both C(2)-O(1) bond lengths are 1.22 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 three 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(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(1) atom. Linkers: 12 [O]C=O. Metal clusters: 4 [Mn]. The MOF has largest included sphere 5.06 A, density 1.20 g/cm3, surface area 4289.06 m2/g, accessible volume 0.46 cm3/g

YOMVIG_clean

CoAl2(PO4)3 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2 space group. There are two inequivalent Co sites. In the first Co site, Co(1,4) is bonded to one O(13), one O(20), one O(23), and one O(42) atom to form CoO4 tetrahedra that share a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. The Co(1,4)-O(13) bond length is 1.76 Å. The Co(1,4)-O(20) bond length is 1.75 Å. The Co(1,4)-O(23) bond length is 1.76 Å. The Co(1,4)-O(42) bond length is 1.77 Å. In the second Co site, Co(2,3) is bonded to one O(17), one O(38), one O(40), and one O(9) atom to form CoO4 tetrahedra that share a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(12)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Co(2,3)-O(17) bond length is 1.80 Å. The Co(2,3)-O(38) bond length is 1.82 Å. The Co(2,3)-O(40) bond length is 1.83 Å. The Co(2,3)-O(9) bond length is 1.83 Å. There are three inequivalent Al sites. In the first Al site, Al(1,4,6,8) is bonded to one O(10), one O(3), one O(48), and one O(7) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(10)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(1,4,6,8)-O(10) bond length is 1.79 Å. The Al(1,4,6,8)-O(3) bond length is 1.78 Å. The Al(1,4,6,8)-O(48) bond length is 1.78 Å. The Al(1,4,6,8)-O(7) bond length is 1.79 Å. In the second Al site, Al(2,7) is bonded to one O(1), one O(11), one O(30), and one O(8) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Al(2,7)-O(1) bond length is 1.76 Å. The Al(2,7)-O(11) bond length is 1.76 Å. The Al(2,7)-O(30) bond length is 1.77 Å. The Al(2,7)-O(8) bond length is 1.75 Å. In the third Al site, Al(3,5) is bonded to one O(2), one O(29), one O(4), and one O(45) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(12)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The Al(3,5)-O(2) bond length is 1.82 Å. The Al(3,5)-O(29) bond length is 1.80 Å. The Al(3,5)-O(4) bond length is 1.83 Å. The Al(3,5)-O(45) bond length is 1.83 Å. There are twelve inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Al(2,7)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(1)-O(12) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(6) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(10), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(2,3)O4 tetrahedra; a cornercorner with one Al(2,7)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(2)-O(1) bond length is 1.50 Å. The P(2)-O(10) bond length is 1.52 Å. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.50 Å. In the third P site, P(3) is bonded to one O(11), one O(4), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(2,3)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(2,7)O4 tetrahedra. The P(3)-O(11) bond length is 1.51 Å. The P(3)-O(4) bond length is 1.51 Å. The P(3)-O(8) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(19), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Co(1,4)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(4)-O(14) bond length is 1.49 Å. The P(4)-O(18) bond length is 1.52 Å. The P(4)-O(19) bond length is 1.52 Å. The P(4)-O(24) bond length is 1.50 Å. In the fifth P site, P(5) is bonded to one O(13), one O(15), one O(17), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Co(1,4)O4 tetrahedra; a cornercorner with one Co(2,3)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(5)-O(13) bond length is 1.50 Å. The P(5)-O(15) bond length is 1.52 Å. The P(5)-O(17) bond length is 1.50 Å. The P(5)-O(22) bond length is 1.52 Å. In the sixth P site, P(6) is bonded to one O(16), one O(20), one O(21), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Co(2,3)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Co(1,4)O4 tetrahedra. The P(6)-O(16) bond length is 1.51 Å. The P(6)-O(20) bond length is 1.54 Å. The P(6)-O(21) bond length is 1.53 Å. The P(6)-O(23) bond length is 1.51 Å. In the seventh P site, P(7) is bonded to one O(26), one O(30), one O(31), and one O(36) atom to form PO4 tetrahedra that share a cornercorner with one Co(2,3)O4 tetrahedra; a cornercorner with one Al(2,7)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(7)-O(26) bond length is 1.49 Å. The P(7)-O(30) bond length is 1.52 Å. The P(7)-O(31) bond length is 1.52 Å. The P(7)-O(36) bond length is 1.50 Å. In the eighth P site, P(8) is bonded to one O(25), one O(27), one O(29), and one O(34) atom to form PO4 tetrahedra that share a cornercorner with one Al(2,7)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(8)-O(25) bond length is 1.50 Å. The P(8)-O(27) bond length is 1.52 Å. The P(8)-O(29) bond length is 1.50 Å. The P(8)-O(34) bond length is 1.52 Å. In the ninth P site, P(9) is bonded to one O(28), one O(32), one O(33), and one O(35) atom to form PO4 tetrahedra that share a cornercorner with one Co(2,3)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(2,7)O4 tetrahedra. The P(9)-O(28) bond length is 1.51 Å. The P(9)-O(32) bond length is 1.54 Å. The P(9)-O(33) bond length is 1.53 Å. The P(9)-O(35) bond length is 1.51 Å. In the tenth P site, P(10) is bonded to one O(38), one O(42), one O(43), and one O(48) atom to form PO4 tetrahedra that share a cornercorner with one Co(1,4)O4 tetrahedra; a cornercorner with one Co(2,3)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(10)-O(38) bond length is 1.49 Å. The P(10)-O(42) bond length is 1.52 Å. The P(10)-O(43) bond length is 1.52 Å. The P(10)-O(48) bond length is 1.50 Å. In the eleventh P site, P(11) is bonded to one O(37), one O(39), one O(41), and one O(46) atom to form PO4 tetrahedra that share a cornercorner with one Co(1,4)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(11)-O(37) bond length is 1.50 Å. The P(11)-O(39) bond length is 1.52 Å. The P(11)-O(41) bond length is 1.50 Å. The P(11)-O(46) bond length is 1.52 Å. In the twelfth P site, P(12) is bonded to one O(40), one O(44), one O(45), and one O(47) atom to form PO4 tetrahedra that share a cornercorner with one Co(2,3)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Co(1,4)O4 tetrahedra. The P(12)-O(40) bond length is 1.51 Å. The P(12)-O(44) bond length is 1.54 Å. The P(12)-O(45) bond length is 1.53 Å. The P(12)-O(47) bond length is 1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(2,3) and one P(2) atom. The O(5)-Co(2,3) bond length is 1.80 Å. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(1) atom. The O(6)-Al(2,7) bond length is 1.77 Å. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(2,3) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(1) atom. The O(12)-Al(1,4,6,8) bond length is 1.78 Å. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Co(1,4) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(4) atom. The O(14)-Al(3,5) bond length is 1.82 Å. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(5) atom. The O(15)-Al(1,4,6,8) bond length is 1.78 Å. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(6) atom. The O(16)-Al(3,5) bond length is 1.83 Å. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Co(2,3) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Co(1,4) and one P(4) atom. The O(18)-Co(1,4) bond length is 1.77 Å. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(4) atom. The O(19)-Al(1,4,6,8) bond length is 1.79 Å. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Co(1,4) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Co(2,3) and one P(6) atom. The O(21)-Co(2,3) bond length is 1.83 Å. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(5) atom. The O(22)-Al(1,4,6,8) bond length is 1.79 Å. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Co(1,4) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(4) atom. The O(24)-Al(1,4,6,8) bond length is 1.78 Å. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(8) atom. The O(25)-Al(2,7) bond length is 1.76 Å. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Co(2,3) and one P(7) atom. The O(26)-Co(2,3) 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(1,4,6,8) and one P(8) atom. The O(27)-Al(1,4,6,8) bond length is 1.78 Å. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Co(2,3) and one P(9) atom. The O(28)-Co(2,3) bond length is 1.83 Å. In the twenty-ninth O site, O(29) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(8) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(7) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(7) atom. The O(31)-Al(1,4,6,8) bond length is 1.79 Å. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(9) atom. The O(32)-Al(2,7) bond length is 1.75 Å. In the thirty-third O site, O(33) is bonded in a bent 120 degrees geometry to one Al(3,5) and one P(9) atom. The O(33)-Al(3,5) bond length is 1.83 Å. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(8) atom. The O(34)-Al(1,4,6,8) bond length is 1.79 Å. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(9) atom. The O(35)-Al(2,7) bond length is 1.76 Å. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(7) atom. The O(36)-Al(1,4,6,8) bond length is 1.78 Å. In the thirty-seventh O site, O(37) is bonded in a bent 150 degrees geometry to one Co(1,4) and one P(11) atom. The O(37)-Co(1,4) bond length is 1.76 Å. In the thirty-eighth O site, O(38) is bonded in a bent 150 degrees geometry to one Co(2,3) and one P(10) atom. In the thirty-ninth O site, O(39) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(11) atom. The O(39)-Al(1,4,6,8) bond length is 1.78 Å. In the fortieth O site, O(40) is bonded in a bent 150 degrees geometry to one Co(2,3) and one P(12) atom. In the forty-first O site, O(41) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(11) atom. The O(41)-Al(3,5) bond length is 1.80 Å. In the forty-second O site, O(42) is bonded in a bent 150 degrees geometry to one Co(1,4) and one P(10) atom. In the forty-third O site, O(43) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(10) atom. The O(43)-Al(1,4,6,8) bond length is 1.79 Å. In the forty-fourth O site, O(44) is bonded in a bent 150 degrees geometry to one Co(1,4) and one P(12) atom. The O(44)-Co(1,4) bond length is 1.75 Å. In the forty-fifth O site, O(45) is bonded in a bent 120 degrees geometry to one Al(3,5) and one P(12) atom. In the forty-sixth O site, O(46) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(11) atom. The O(46)-Al(1,4,6,8) bond length is 1.79 Å. In the forty-seventh O site, O(47) is bonded in a bent 150 degrees geometry to one Co(1,4) and one P(12) atom. The O(47)-Co(1,4) bond length is 1.76 Å. In the forty-eighth O site, O(48) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(10) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 16 [Al] ,8 [Co]. The MOF has largest included sphere 5.31 A, density 1.93 g/cm3, surface area 2528.73 m2/g, accessible volume 0.22 cm3/g

ARUCOH01_clean

CoC19N3H13O5(CH)4CHN(OC6H4)C2O 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, four dimethyl ether molecules, four CHN(OC6H4) clusters, and two CoC19N3H13O5 clusters. In each CHN(OC6H4) cluster, there are seven inequivalent C sites. In the first C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one O(1) atom. The C(6)-C(7) bond length is 1.50 Å. The C(6)-N(2) bond length is 1.37 Å. The C(6)-O(1) bond length is 1.21 Å. In the second C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.38 Å. The C(7)-C(8) bond length is 1.38 Å. In the third C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(8)-H(5) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a distorted single-bond geometry to one C(7) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the fifth C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the sixth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-N(2) bond length is 1.39 Å. In the seventh 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. N(2) is bonded in a trigonal planar geometry to one C(3), one C(6), and one H(21) atom. The N(2)-H(21) bond length is 0.86 Å. There are five inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(21) is bonded in a single-bond geometry to one N(2) atom. O(1) is bonded in a single-bond geometry to one C(6) atom. In each CoC19N3H13O5 cluster, Co(1) is bonded in an octahedral geometry to one N(1), one N(4), one O(4), one O(5), one O(6), and one O(7) atom. The Co(1)-N(1) bond length is 2.14 Å. The Co(1)-N(4) bond length is 2.15 Å. The Co(1)-O(4) bond length is 2.02 Å. The Co(1)-O(5) bond length is 2.00 Å. The Co(1)-O(6) bond length is 2.18 Å. The Co(1)-O(7) bond length is 2.17 Å. There are nineteen 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(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(10,11) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(10,11) bond length is 0.93 Å. In the fourth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(19) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(19) bond length is 1.50 Å. In the fifth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(10,11) atom. The C(17)-H(10,11) bond length is 0.93 Å. In the sixth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(3), and one O(3) atom. The C(19)-N(3) bond length is 1.37 Å. The C(19)-O(3) bond length is 1.19 Å. In the seventh C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one C(24), and one N(3) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-C(24) bond length is 1.35 Å. The C(20)-N(3) bond length is 1.39 Å. In the eighth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one H(13) atom. The C(21)-C(22) bond length is 1.36 Å. The C(21)-H(13) bond length is 0.93 Å. In the ninth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(4), and one H(14) atom. The C(22)-N(4) bond length is 1.32 Å. The C(22)-H(14) bond length is 0.93 Å. In the tenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(15) atom. The C(23)-N(4) bond length is 1.32 Å. The C(23)-H(15) bond length is 0.93 Å. In the eleventh C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. In the twelfth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(4), and one O(5) atom. The C(25)-C(26) bond length is 1.50 Å. The C(25)-O(4) bond length is 1.26 Å. The C(25)-O(5) bond length is 1.24 Å. In the thirteenth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(28) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-C(28) bond length is 1.40 Å. In the fourteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(17) atom. The C(27)-H(17) bond length is 0.93 Å. In the fifteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(26) and one H(18) atom. The C(28)-H(18) bond length is 0.93 Å. In the sixteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(31) and one H(19,20) atom. The C(29)-C(31) bond length is 1.38 Å. The C(29)-H(19,20) bond length is 0.93 Å. In the seventeenth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(19,20) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(19,20) bond length is 0.93 Å. In the eighteenth C site, C(31) is bonded in a trigonal planar geometry to one C(29), one C(30), and one C(32) atom. The C(31)-C(32) bond length is 1.49 Å. In the nineteenth C site, C(32) is bonded in a bent 120 degrees geometry to one C(31), one O(6), and one O(7) atom. The C(32)-O(6) bond length is 1.26 Å. The C(32)-O(7) bond length is 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 Co(1), one C(1), and one C(5) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one C(19), one C(20), and one H(22) atom. The N(3)-H(22) bond length is 0.86 Å. In the third N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(22), and one C(23) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(10,11) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the tenth H site, H(19,20) is bonded in a single-bond geometry to one C(29) atom. In the eleventh H site, H(22) is bonded in a single-bond geometry to one N(3) atom. There are five inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one C(19) atom. In the second O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(25) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one C(25) atom. In the fourth O site, O(6) is bonded in an L-shaped geometry to one Co(1) and one C(32) atom. In the fifth O site, O(7) is bonded in a distorted L-shaped geometry to one Co(1) and one C(32) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1 ,2 O=C(Nc1ccncc1)c1ccc(Oc2ccc(C(=O)Nc3ccncc3)cc2)cc1. Metal clusters: 2 [C]1O[Co]2(O1)O[C]O[Co]1(O[C]O1)O[C]O2. The MOF has largest included sphere 5.60 A, density 1.17 g/cm3, surface area 4689.35 m2/g, accessible volume 0.38 cm3/g

LUMDEC_clean

CdC10H8(NO)4(CH)2 is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules and sixteen CdC10H8(NO)4 clusters. In each CdC10H8(NO)4 cluster, Cd(1) is bonded in a 6-coordinate geometry to one N(2), one N(4), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(2) bond length is 2.21 Å. The Cd(1)-N(4) bond length is 2.27 Å. The Cd(1)-O(1) bond length is 2.29 Å. The Cd(1)-O(2) bond length is 2.47 Å. The Cd(1)-O(3) bond length is 2.26 Å. The Cd(1)-O(4) bond length is 2.65 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(1) atom. The C(1)-C(2) bond length is 1.34 Å. The C(1)-C(4) bond length is 1.48 Å. The C(1)-N(1) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(2), and one H(1) atom. The C(2)-N(2) bond length is 1.36 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 N(1), one N(2), and one H(2) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(2) bond length is 1.25 Å. 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(1) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(4), and one H(5) atom. The C(8)-C(7) bond length is 1.33 Å. The C(8)-N(4) bond length is 1.36 Å. The C(8)-H(5) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(6) atom. The C(9)-N(3) bond length is 1.34 Å. The C(9)-N(4) bond length is 1.30 Å. The C(9)-H(6) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(7) and one H(7) atom. The C(10)-C(7) bond length is 1.44 Å. The C(10)-H(7) bond length is 0.93 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(3) atom. The C(7)-N(3) bond length is 1.38 Å. In the ninth 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 1.23 Å. In the tenth C site, C(12) is bonded in a bent 120 degrees geometry to one O(1) and one O(2) atom. The C(12)-O(1) bond length is 1.27 Å. The C(12)-O(2) bond length is 1.25 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(9) atom. The N(1)-H(9) bond length is 0.86 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one H(10) atom. The N(3)-H(10) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(8), and one C(9) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one N(1) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one N(3) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(12) atom. In the second O site, O(3) is bonded in a distorted water-like geometry to one Cd(1) and one C(6) atom. In the third O site, O(4) is bonded in a single-bond geometry to one Cd(1) and one C(6) atom. In the fourth O site, O(1) is bonded in an L-shaped geometry to one Cd(1) and one C(12) atom. Linkers: 2 [O]C(=O)/C=C/C1=CN([Cd]2(OC(=O)/C=C/c3cnc[nH]3)(N3[CH]NC(/C=C/C([O])=O)=C3)OC(=C[CH]c3cnc[nH]3)O2)[CH]N1 ,8 [O]C(=O)/C=C/c1cnc[nH]1. Metal clusters: 6 O=[C]O[Cd]1O[C]O1. The MOF has largest included sphere 7.82 A, density 1.29 g/cm3, surface area 4108.83 m2/g, accessible volume 0.39 cm3/g

REYMOZ_clean

CuH2(C3O2)2 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.96 Å. There are three inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. The C(2)-C(3) bond length is 1.49 Å. Both C(2)-C(1) bond lengths are 1.39 Å. In the second C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and two equivalent O(1) atoms. Both C(3)-O(1) bond lengths are 1.26 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. The C(1)-H(1) bond length is 0.93 Å. H(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 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 13.18 A, density 0.88 g/cm3, surface area 3207.96 m2/g, accessible volume 0.86 cm3/g

CADPII_clean

Zn2C9H5O8 crystallizes in the trigonal R3c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(2)O6 octahedra and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 73-75°. The Zn(1)-O(2) bond length is 2.00 Å. The Zn(1)-O(4) bond length is 1.96 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) Zn(1)-O(1) bond length. In the second Zn site, Zn(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing ZnO6 octahedra. The Zn(2)-O(1) bond length is 2.13 Å. The Zn(2)-O(3) bond length is 2.11 Å. The Zn(2)-O(5) bond length is 2.20 Å. The Zn(2)-O(6) bond length is 2.10 Å. The Zn(2)-O(7) bond length is 2.28 Å. The Zn(2)-O(8) bond length is 2.06 Å. There are nine inequivalent C sites. In the first C site, C(3) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.49 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(3) atom. The C(4)-C(1) bond length is 1.39 Å. The C(4)-C(2) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one H(4) atom. The C(5)-C(2) bond length is 1.40 Å. The C(5)-H(4) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(6)-C(2) bond length is 1.50 Å. The C(6)-O(2) bond length is 1.27 Å. The C(6)-O(3) bond length is 1.26 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(5) atom. The C(7)-C(1) bond length is 1.39 Å. The C(7)-H(5) 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(3), one O(7), and one O(8) atom. The C(8)-O(7) bond length is 1.25 Å. The C(8)-O(8) bond length is 1.29 Å. In the seventh C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(4), and one O(5) atom. The C(9)-C(1) bond length is 1.50 Å. The C(9)-O(4) bond length is 1.27 Å. The C(9)-O(5) bond length is 1.25 Å. In the eighth C site, C(1) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. In the ninth C site, C(2) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(6) atom. There are five 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 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 0.82 Å. 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. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Zn(2), two equivalent Zn(1), and one H(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Zn(1) and one C(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Zn(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. Linkers: 6 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 5.83 A, density 2.04 g/cm3, surface area 3025.68 m2/g, accessible volume 0.17 cm3/g

YEBKUM_clean

Yb(CO2)4 crystallizes in the orthorhombic Fdd2 space group. Yb(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 Yb(1)-O(1) bond length is 2.28 Å. The Yb(1)-O(2) bond length is 2.29 Å. The Yb(1)-O(3) bond length is 2.38 Å. The Yb(1)-O(4) bond length is 2.37 Å. The Yb(1)-O(5) bond length is 2.35 Å. The Yb(1)-O(6) bond length is 2.28 Å. The Yb(1)-O(7) bond length is 2.34 Å. The Yb(1)-O(8) bond length is 2.36 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 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one 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 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(3)-O(5) bond length is 1.24 Å. The C(3)-O(6) 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(7) and one O(8) atom. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.26 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Yb(1) and one C(4) atom. Linkers: 32 [O]C(=O)C([O])=O. Metal clusters: 16 [Yb]. The MOF has largest included sphere 4.10 A, density 2.03 g/cm3, surface area 2258.37 m2/g, accessible volume 0.25 cm3/g

VATYEV_clean

Gd(CO2)4 crystallizes in the triclinic P-1 space group. Gd(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 Gd(1)-O(1) bond length is 2.46 Å. The Gd(1)-O(2) bond length is 2.42 Å. The Gd(1)-O(3) bond length is 2.42 Å. The Gd(1)-O(4) bond length is 2.43 Å. The Gd(1)-O(5) bond length is 2.47 Å. The Gd(1)-O(6) bond length is 2.43 Å. The Gd(1)-O(7) bond length is 2.47 Å. The Gd(1)-O(8) bond length is 2.47 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(6) atom. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(6) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(5) atom. The C(2)-O(2) bond length is 1.24 Å. The C(2)-O(5) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(8) atom. The C(3)-O(3) 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(4) and one O(7) atom. The C(4)-O(4) bond length is 1.26 Å. The C(4)-O(7) bond length is 1.24 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(3) atom. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 2 [Gd]. RCSR code: hcb. The MOF has largest included sphere 5.70 A, density 1.60 g/cm3, surface area 2402.28 m2/g, accessible volume 0.39 cm3/g

LOXWAY_clean

CuC4NH2O4(CH2)3C4H3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules, eight isobutylene molecules, and four CuC4NH2O4 clusters. In each CuC4NH2O4 cluster, Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 2.17 Å. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 1.98 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(10) bond length is 0.95 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.26 Å. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(7)-O(2) bond length is 1.26 Å. The C(7)-O(3) bond length is 1.26 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(11) atom. The C(9)-N(1) bond length is 1.34 Å. The C(9)-H(11) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(9) atom. There are two inequivalent H sites. In the first H site, H(10) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(11) 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 bent 120 degrees geometry to one Cu(1) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(6) atom. Linkers: 2 C(=C/c1ccncc1)\c1ccncc1 ,4 [O]C(=O)CCCC([O])=O. Metal clusters: 2 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 5.70 A, density 1.37 g/cm3, surface area 4302.80 m2/g, accessible volume 0.28 cm3/g

QETHUT_clean

Al3P3O12F crystallizes in the triclinic P-1 space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(6), one O(7), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(1)-O(10) bond length is 1.74 Å. The Al(1)-O(6) bond length is 1.73 Å. The Al(1)-O(7) bond length is 1.73 Å. The Al(1)-O(9) bond length is 1.74 Å. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent F(1) atoms to form AlO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Al(2)O4F2 octahedra. The Al(2)-O(1) bond length is 1.84 Å. The Al(2)-O(2) bond length is 1.89 Å. The Al(2)-O(3) bond length is 1.83 Å. The Al(2)-O(4) bond length is 1.88 Å. There is one shorter (1.86 Å) and one longer (1.89 Å) Al(2)-F(1) bond length. In the third Al site, Al(3) is bonded to one O(11), one O(12), one O(5), and one O(8) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(3)-O(11) bond length is 1.73 Å. The Al(3)-O(12) bond length is 1.73 Å. The Al(3)-O(5) bond length is 1.73 Å. The Al(3)-O(8) bond length is 1.74 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4F2 octahedra, a cornercorner with one Al(3)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. The P(1)-O(12) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(7) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4F2 octahedra, a cornercorner with one Al(1)O4 tetrahedra, and corners with two equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P(2)-O(1) bond length is 1.50 Å. The P(2)-O(11) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 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(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Al(2)O4F2 octahedra, a cornercorner with one Al(1)O4 tetrahedra, and a cornercorner with one Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(2) bond length is 1.52 Å. The P(3)-O(4) bond length is 1.52 Å. The P(3)-O(5) bond length is 1.55 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(2) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Al(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Al(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. F(1) is bonded in a water-like geometry to two equivalent Al(2) atoms. Linkers: 6 [O]P([O])([O])=O. Metal clusters: 6 [Al]. The MOF has largest included sphere 5.64 A, density 1.69 g/cm3, surface area 2522.17 m2/g, accessible volume 0.30 cm3/g

BEPREV_clean

Ni3C72N6H44O13 crystallizes in the trigonal R-3c space group. The structure consists of a Ni3C72N6H44O13 framework. Ni(1) is bonded to one N(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiNO5 octahedra. The corner-sharing octahedral tilt angles are 60°. The Ni(1)-N(1) bond length is 2.08 Å. The Ni(1)-O(3) bond length is 2.00 Å. Both Ni(1)-O(1) bond lengths are 2.06 Å. Both Ni(1)-O(2) bond lengths are 2.08 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.37 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(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.49 Å. In the sixth 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 1.37 Å. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(5), one C(9), and one N(2) atom. The C(8)-C(9) bond length is 1.40 Å. The C(8)-N(2) bond length is 1.35 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(5) atom. The C(9)-C(12) bond length is 1.37 Å. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(10)-C(13) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a 2-coordinate 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 trigonal planar geometry to one C(13) and two equivalent C(9) atoms. The C(12)-C(13) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(10) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent C(11) atoms. In the second N site, N(2) is bonded in a bent 120 degrees geometry to two equivalent C(8) atoms. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(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(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 O(3) atom. The H(8)-O(3) bond length is 1.00 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a linear geometry to three equivalent Ni(1) and two equivalent H(8) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(1) atom. Linkers: 19 [O]C(=O)c1ccc(-c2cc(-c3ccncc3)cc(-c3ccc(C([O])=O)cc3)n2)cc1. Metal clusters: 6 O.[C]1O[Ni]23O[C]O[Ni]4(O1)O[C]O[Ni](O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 6.75 A, density 0.80 g/cm3, surface area 4366.25 m2/g, accessible volume 0.84 cm3/g

NEHMET_clean

CdH3(C3O2)3 crystallizes in the orthorhombic Pbca space group. Cd(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 Cd(1)-O(1) bond length is 2.47 Å. The Cd(1)-O(2) bond length is 2.26 Å. The Cd(1)-O(3) bond length is 2.32 Å. The Cd(1)-O(4) bond length is 2.24 Å. The Cd(1)-O(5) bond length is 2.32 Å. The Cd(1)-O(6) bond length is 2.41 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(9) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.41 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(4) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(6) atom. 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), one C(8), and one H(2) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 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 1.25 Å. The C(7)-O(6) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2), one C(8), and one H(3) atom. The C(9)-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(9) atom. There are six 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 an L-shaped geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(4) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Cd(1) and one C(7) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Cd(1) and one C(7) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Cd]23(O1)(O[C]O2)O[C]O[Cd]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pyr. The MOF has largest included sphere 4.71 A, density 1.33 g/cm3, surface area 3362.49 m2/g, accessible volume 0.46 cm3/g

SOQJOZ_clean

MgAl3(PO4)4 is Low Tridymite-derived structured and crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one O(14), one O(16), one O(5), and one O(6) atom to form MgO4 trigonal pyramids 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 Mg(1)-O(14) bond length is 2.00 Å. The Mg(1)-O(16) bond length is 1.97 Å. The Mg(1)-O(5) bond length is 2.02 Å. The Mg(1)-O(6) bond length is 2.06 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form AlO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.75 Å. The Al(1)-O(10) bond length is 1.74 Å. The Al(1)-O(4) bond length is 1.75 Å. The Al(1)-O(7) bond length is 1.74 Å. In the second Al site, Al(2) is bonded to one O(11), one O(13), one O(2), and one O(3) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(11) bond length is 1.72 Å. The Al(2)-O(13) bond length is 1.74 Å. The Al(2)-O(2) bond length is 1.74 Å. The Al(2)-O(3) bond length is 1.75 Å. In the third Al site, Al(3) is bonded to one O(12), one O(15), one O(8), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Al(3)-O(12) bond length is 1.76 Å. The Al(3)-O(15) bond length is 1.72 Å. The Al(3)-O(8) bond length is 1.75 Å. The Al(3)-O(9) bond length is 1.74 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(14), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and a cornercorner with one Mg(1)O4 trigonal pyramid. The P(1)-O(10) bond length is 1.55 Å. The P(1)-O(11) bond length is 1.55 Å. The P(1)-O(14) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra, and a cornercorner with one Mg(1)O4 trigonal pyramid. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(15), one O(16), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, and a cornercorner with one Mg(1)O4 trigonal pyramid. The P(3)-O(15) bond length is 1.52 Å. The P(3)-O(16) bond length is 1.50 Å. The P(3)-O(7) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(1), one O(12), one O(13), 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, a cornercorner with one Al(3)O4 tetrahedra, and a cornercorner with one Mg(1)O4 trigonal pyramid. The P(4)-O(1) bond length is 1.55 Å. The P(4)-O(12) bond length is 1.53 Å. The P(4)-O(13) bond length is 1.56 Å. The P(4)-O(5) bond length is 1.50 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Al(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Al(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Al(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(3) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 4 [Mg] ,12 [Al]. The MOF has largest included sphere 3.97 A, density 1.88 g/cm3, surface area 2885.38 m2/g, accessible volume 0.15 cm3/g

BOFGUZ_clean

CuC13N2H10CuH4(C2N)2C3H2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 2,3-dimethyl-1,3-butadiene molecules; two CuC13N2H10 clusters; and four CuH4(C2N)2 clusters. In each CuC13N2H10 cluster, Cu(1) is bonded in a bent 150 degrees geometry to one N(1) and one N(2) atom. The Cu(1)-N(1) bond length is 1.90 Å. The Cu(1)-N(2) bond length is 1.90 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 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.40 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(3), and one C(4) atom. The C(3)-C(3) bond length is 1.48 Å. The C(3)-C(4) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(2), and one H(5) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.93 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(6) atom. The C(7)-C(8) bond length is 1.41 Å. The C(7)-H(6) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(7), and one C(9) atom. The C(8)-C(13) bond length is 1.47 Å. The C(8)-C(9) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(7) atom. The C(9)-C(10) bond length is 1.36 Å. The C(9)-H(7) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(10) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(8) atom. The C(13)-C(14) bond length is 1.36 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) 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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In each CuH4(C2N)2 cluster, Cu(2) is bonded in a linear geometry to one N(3) and one N(4) atom. The Cu(2)-N(3) bond length is 1.88 Å. The Cu(2)-N(4) bond length is 1.88 Å. There are four inequivalent C sites. In the first 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 1.31 Å. The C(20)-H(16) bond length is 0.93 Å. In the second C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.33 Å. The C(11)-H(9) bond length is 0.93 Å. In the third C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.34 Å. The C(15)-H(12) bond length is 0.93 Å. In the fourth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(16)-N(4) bond length is 1.34 Å. The C(16)-H(13) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(15) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(16), and one C(20) atom. There are four inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. Linkers: 8 c1cc(-c2ccncc2)ccn1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 5.48 A, density 0.95 g/cm3, surface area 4747.01 m2/g, accessible volume 0.67 cm3/g

SAHXAD_clean

Zn3C23H10O11 crystallizes in the orthorhombic Pmn2_1 space group. There are two 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 1.93 Å. The Zn(1)-O(4) bond length is 1.90 Å. The Zn(1)-O(5) bond length is 1.97 Å. The Zn(1)-O(6) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(1) atoms. The Zn(2)-O(6) bond length is 2.17 Å. Both Zn(2)-O(1) bond lengths are 2.09 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.23 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(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.42 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 1.40 Å. The C(3)-C(9) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) 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(2) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.34 Å. The C(6)-C(8) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(3) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(11) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one H(4) atom. The C(10)-C(12) bond length is 1.41 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to two equivalent C(9) 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 trigonal planar geometry to one C(13) and two equivalent C(10) atoms. The C(12)-C(13) bond length is 1.46 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(12) and two equivalent O(5) atoms. Both C(13)-O(5) 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 C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. The H(6)-O(6) bond length is 0.82 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(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 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 bent 120 degrees geometry to one Zn(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Zn(2), two equivalent Zn(1), and one H(6) atom. Linkers: 2 [O]C(=O)c1cc(-c2ccc(C([O])=O)cc2C([O])=O)cc(-c2ccc(C([O])=O)cc2C([O])=O)c1. Metal clusters: 2 O=[C]O[Zn]1O[C]O[Zn]O[C]O[Zn@](O)(O[C]=O)O[C]O1. RCSR code: dia. The MOF has largest included sphere 7.24 A, density 0.89 g/cm3, surface area 3807.99 m2/g, accessible volume 0.77 cm3/g

AHIYOH_clean

Co7H28(C2O)30(CH)12 crystallizes in the orthorhombic Pbca space group. The structure consists of forty-eight 02329_fluka molecules inside a Co7H28(C2O)30 framework. In the Co7H28(C2O)30 framework, there are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), one O(2), and one O(7) atom to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-76°. The Co(1)-O(10) bond length is 1.94 Å. The Co(1)-O(13) bond length is 1.93 Å. The Co(1)-O(2) bond length is 1.95 Å. The Co(1)-O(7) bond length is 1.98 Å. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(13), one O(14), one O(6), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one Co(3)O4 tetrahedra, and an edgeedge with one Co(4)O6 octahedra. The Co(2)-O(1) bond length is 2.14 Å. The Co(2)-O(11) bond length is 2.07 Å. The Co(2)-O(13) bond length is 2.15 Å. The Co(2)-O(14) bond length is 2.07 Å. The Co(2)-O(6) bond length is 2.09 Å. The Co(2)-O(8) bond length is 2.08 Å. In the third Co site, Co(3) is bonded to one O(12), one O(14), one O(3), and one O(9) atom to form distorted corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Co(3)-O(12) bond length is 1.97 Å. The Co(3)-O(14) bond length is 1.96 Å. The Co(3)-O(3) bond length is 1.96 Å. The Co(3)-O(9) bond length is 1.98 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(13), two equivalent O(14), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. Both Co(4)-O(13) bond lengths are 2.08 Å. Both Co(4)-O(14) bond lengths are 2.06 Å. Both Co(4)-O(5) bond lengths are 2.07 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) 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 4-coordinate geometry to one C(6), one O(15), one O(3), and one O(4) atom. The C(2)-C(6) bond length is 1.53 Å. The C(2)-O(15) bond length is 1.33 Å. The C(2)-O(3) bond length is 1.16 Å. The C(2)-O(4) bond length is 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(4) atom. The C(3)-C(12) bond length is 1.43 Å. The C(3)-C(4) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.42 Å. The C(7)-C(8) bond length is 1.45 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(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 1.42 Å. The C(11)-H(6) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(13)-C(15) bond length is 1.51 Å. The C(13)-O(5) bond length is 1.25 Å. The C(13)-O(6) bond length is 1.25 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(7), and one O(8) atom. The C(14)-C(18) bond length is 1.50 Å. The C(14)-O(7) bond length is 1.26 Å. The C(14)-O(8) bond length is 1.25 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(24) atom. The C(15)-C(16) bond length is 1.36 Å. The C(15)-C(24) bond length is 1.42 Å. In the fourteenth C site, C(16) is bonded in a single-bond geometry to one C(15) and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(8) atom. The C(17)-C(18) bond length is 1.35 Å. The C(17)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.43 Å. In the seventeenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(24) bond length is 1.43 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(9) atom. The C(20)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(12) atom. The C(23)-C(24) bond length is 1.43 Å. The C(23)-H(12) bond length is 0.93 Å. In the twentieth C site, C(24) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(23) atom. In the twenty-first C site, C(25) is bonded in a bent 120 degrees geometry to one C(27), one O(10), and one O(9) atom. The C(25)-C(27) bond length is 1.50 Å. The C(25)-O(10) bond length is 1.26 Å. The C(25)-O(9) bond length is 1.25 Å. In the twenty-second C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(11), and one O(12) atom. The C(26)-C(30) bond length is 1.50 Å. The C(26)-O(11) bond length is 1.24 Å. The C(26)-O(12) bond length is 1.27 Å. In the twenty-third C site, C(27) is bonded in a trigonal planar geometry to one C(25), one C(28), and one C(36) atom. The C(27)-C(28) bond length is 1.36 Å. The C(27)-C(36) bond length is 1.43 Å. In the twenty-fourth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(13) atom. The C(28)-H(13) bond length is 0.93 Å. In the twenty-fifth C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(14) atom. The C(29)-C(30) bond length is 1.36 Å. The C(29)-H(14) bond length is 0.93 Å. In the twenty-sixth C site, C(30) is bonded in a trigonal planar geometry to one C(26), one C(29), and one C(31) atom. The C(30)-C(31) bond length is 1.43 Å. In the twenty-seventh C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.41 Å. The C(31)-C(36) bond length is 1.44 Å. In the twenty-eighth C site, C(32) is bonded in a single-bond geometry to one C(31) and one H(15) atom. The C(32)-H(15) bond length is 0.93 Å. In the twenty-ninth C site, C(35) is bonded in a single-bond geometry to one C(36) and one H(18) atom. The C(35)-C(36) bond length is 1.41 Å. The C(35)-H(18) bond length is 0.93 Å. In the thirtieth C site, C(36) is bonded in a trigonal planar geometry to one C(27), one C(31), and one C(35) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(28) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(29) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(35) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one O(13) atom. The H(19)-O(13) bond length is 0.98 Å. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one O(14) atom. The H(20)-O(14) bond length is 0.98 Å. There are fifteen 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 water-like geometry to one Co(3) and one C(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one C(2) and one O(15) atom. The O(4)-O(15) bond length is 0.73 Å. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(13) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one C(13) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(25) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(1) and one C(25) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(26) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(3) and one C(26) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Co(1), one Co(2), one Co(4), and one H(19) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Co(2), one Co(3), one Co(4), and one H(20) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one C(2) and one O(4) atom. Linkers: 16 [O]C(=O)c1ccc(C([O])=O)c2ccccc12 ,8 [O]C(=O)c1cc[c]c2ccccc12.[O][C]O[O]. Metal clusters: 4 [O][Co]1(O)O[C]O[Co@]2(O)O[C]O[Co@@]3(O[C]O[Co]O[C]O[Co@@]4(O[C]O1)O[C]O[Co@](O)(O[C]O[Co]([O])(O)O[C]O3)O[C]O4)O[C]O2. RCSR code: bcu. The MOF has largest included sphere 5.56 A, density 1.43 g/cm3, surface area 3676.29 m2/g, accessible volume 0.30 cm3/g

UZUZUL_clean

ZnC11N2H7SO7 crystallizes in the orthorhombic P2_12_12_1 space group. Zn(1) is bonded in a 4-coordinate geometry to one N(1), one O(1), one O(3), and one O(5) atom. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-O(1) bond length is 1.98 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(5) bond length is 2.03 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one 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(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one S(1) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-S(1) bond length is 1.77 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 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 1.26 Å. The C(7)-O(2) bond length is 1.24 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 1.28 Å. The C(8)-O(4) bond length is 1.22 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(5) atom. The C(9)-N(1) bond length is 1.34 Å. The C(9)-N(2) bond length is 1.31 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one H(6) atom. The C(10)-C(11) bond length is 1.30 Å. The C(10)-N(1) bond length is 1.35 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(10), one N(2), and one H(7) atom. The C(11)-N(2) bond length is 1.41 Å. The C(11)-H(7) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. There are seven 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(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(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(5), one O(5), one O(6), and one O(7) atom. The S(1)-O(5) bond length is 1.46 Å. The S(1)-O(6) bond length is 1.43 Å. The S(1)-O(7) bond length is 1.45 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one S(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one S(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(S([O])([O])[O])c1. Metal clusters: 4 [Zn]. RCSR code: srs. The MOF has largest included sphere 4.89 A, density 1.25 g/cm3, surface area 4187.83 m2/g, accessible volume 0.46 cm3/g

DEYNIG_clean

Cu3C10H6I2(NO)4 crystallizes in the orthorhombic Pbcn space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(4), one I(1), and two equivalent I(2) atoms. The Cu(1)-N(4) bond length is 2.09 Å. The Cu(1)-I(1) bond length is 2.65 Å. There is one shorter (2.65 Å) and one longer (2.66 Å) Cu(1)-I(2) bond length. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one N(3), one I(2), and two equivalent I(1) atoms. The Cu(2)-N(3) bond length is 2.10 Å. The Cu(2)-I(2) bond length is 2.71 Å. There is one shorter (2.63 Å) and one longer (2.65 Å) Cu(2)-I(1) bond length. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one N(1), one N(2), one O(1), and one O(2) atom. The Cu(3)-N(1) bond length is 2.00 Å. The Cu(3)-N(2) bond length is 2.01 Å. The Cu(3)-O(1) bond length is 1.93 Å. The Cu(3)-O(2) bond length is 1.96 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(1) atom. The C(1)-C(4) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(4) atom. The C(2)-C(5) bond length is 1.49 Å. The C(2)-O(2) bond length is 1.29 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(1) and one O(3) atom. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(3) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one N(3), and one H(2) atom. The C(4)-N(3) 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 trigonal planar geometry to one C(2), one C(6), and one N(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(2) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(4), and one H(3) atom. The C(6)-N(4) bond length is 1.34 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(4), and one H(4) atom. The C(7)-C(8) bond length is 1.35 Å. The C(7)-N(4) bond length is 1.34 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(2), and one H(5) atom. The C(8)-N(2) bond length is 1.33 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 N(3) and one H(6) atom. The C(9)-N(3) bond length is 1.34 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one N(1) atom. The C(10)-N(1) bond length is 1.33 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(3), one C(1), and one C(10) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(3), one C(5), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(4), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(6), and one C(7) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(2) atom. In the second O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the third O site, O(4) is bonded in a single-bond geometry to one C(2) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(3) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(1) atoms. Linkers: 16 [O]C(=O)c1cnccn1. Metal clusters: 24 [Cu]. The MOF has largest included sphere 4.67 A, density 2.42 g/cm3, surface area 2602.57 m2/g, accessible volume 0.16 cm3/g

QODSUZ_clean

Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(9) atom. The Ag(1)-N(1) bond length is 2.34 Å. The Ag(1)-N(2) bond length is 2.28 Å. The Ag(1)-N(9) bond length is 2.32 Å. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Ag(2)-N(3) bond length is 2.30 Å. The Ag(2)-N(7) bond length is 2.33 Å. The Ag(2)-N(8) bond length is 2.28 Å. There are twenty-four inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one N(11), and one N(12) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-N(11) bond length is 1.34 Å. The C(2)-N(12) bond length is 1.33 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(22), and one C(7) atom. The C(3)-C(22) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.36 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(15) and one H(3) atom. The C(6)-C(15) bond length is 1.40 Å. The C(6)-H(3) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(28), one C(3), and one H(4) atom. The C(7)-C(28) bond length is 1.39 Å. The C(7)-H(4) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(9)-N(2) bond length is 1.33 Å. The C(9)-H(5) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(10)-N(1) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.93 Å. In the seventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(14), one N(10), and one N(12) atom. The C(12)-C(14) bond length is 1.48 Å. The C(12)-N(10) bond length is 1.33 Å. The C(12)-N(12) bond length is 1.33 Å. In the eighth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(33), and one C(34) atom. The C(14)-C(33) bond length is 1.36 Å. The C(14)-C(34) bond length is 1.40 Å. In the ninth C site, C(15) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(6) atom. The C(15)-C(19) bond length is 1.38 Å. The C(15)-C(20) bond length is 1.49 Å. In the tenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(8) atom. The C(18)-N(7) bond length is 1.33 Å. The C(18)-H(8) bond length is 0.93 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(15) and one H(9) atom. The C(19)-H(9) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(15), one N(10), and one N(11) atom. The C(20)-N(10) bond length is 1.34 Å. The C(20)-N(11) bond length is 1.33 Å. In the thirteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(27), one C(3), and one H(10) atom. The C(22)-C(27) bond length is 1.35 Å. The C(22)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(11) atom. The C(23)-N(7) bond length is 1.33 Å. The C(23)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(25)-N(2) bond length is 1.33 Å. The C(25)-H(13) bond length is 0.93 Å. In the sixteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(26)-N(3) bond length is 1.33 Å. The C(26)-H(14) bond length is 0.93 Å. In the seventeenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(22), one N(8), and one H(15) atom. The C(27)-N(8) bond length is 1.32 Å. The C(27)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(7), one N(8), and one H(16) atom. The C(28)-N(8) bond length is 1.33 Å. The C(28)-H(16) bond length is 0.93 Å. In the nineteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(17) atom. The C(29)-N(3) bond length is 1.36 Å. The C(29)-H(17) bond length is 0.93 Å. In the twentieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(9), and one H(18) atom. The C(30)-C(34) bond length is 1.37 Å. The C(30)-N(9) bond length is 1.33 Å. The C(30)-H(18) bond length is 0.93 Å. In the twenty-first C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(20) atom. The C(32)-N(1) bond length is 1.34 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(34) is bonded in a distorted single-bond geometry to one C(14), one C(30), and one H(22) atom. The C(34)-H(22) bond length is 0.93 Å. In the twenty-third C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(24) atom. The C(36)-N(9) bond length is 1.31 Å. The C(36)-H(24) bond length is 0.93 Å. In the twenty-fourth C site, C(33) is bonded in a distorted single-bond geometry to one C(14) and one H(21) atom. The C(33)-H(21) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(10), and one C(32) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(25), and one C(9) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(26), and one C(29) atom. In the fourth N site, N(7) is bonded in a trigonal planar geometry to one Ag(2), one C(18), and one C(23) atom. In the fifth N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(27), and one C(28) atom. In the sixth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(30), and one C(36) atom. In the seventh N site, N(10) is bonded in a bent 120 degrees geometry to one C(12) and one C(20) atom. In the eighth N site, N(11) is bonded in a bent 120 degrees geometry to one C(2) and one C(20) atom. In the ninth N site, N(12) is bonded in a bent 120 degrees geometry to one C(12) and one C(2) atom. There are eighteen inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(9) 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(22) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(22) 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(36) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(13), one N(4), and one N(5) atom. The C(1)-C(13) bond length is 1.50 Å. The C(1)-N(4) bond length is 1.36 Å. The C(1)-N(5) bond length is 1.31 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(21) and one H(1) atom. The C(4)-C(21) bond length is 1.40 Å. The C(4)-H(1) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(13) and one H(2) atom. The C(5)-C(13) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(5), and one N(6) atom. The C(8)-C(21) bond length is 1.48 Å. The C(8)-N(5) bond length is 1.34 Å. The C(8)-N(6) bond length is 1.34 Å. In the fifth C site, C(11) is bonded in a distorted single-bond geometry to one C(17) and one H(7) atom. The C(11)-C(17) bond length is 1.38 Å. The C(11)-H(7) bond length is 0.93 Å. In the sixth C site, C(13) is bonded in a trigonal planar geometry to one C(1), one C(31), and one C(5) atom. The C(13)-C(31) bond length is 1.38 Å. In the seventh C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(4), and one N(6) atom. The C(16)-C(17) bond length is 1.50 Å. The C(16)-N(4) bond length is 1.32 Å. The C(16)-N(6) bond length is 1.33 Å. In the eighth C site, C(17) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(35) atom. The C(17)-C(35) bond length is 1.38 Å. In the ninth C site, C(21) is bonded in a trigonal planar geometry to one C(24), one C(4), and one C(8) atom. The C(21)-C(24) bond length is 1.38 Å. In the tenth C site, C(24) is bonded in a distorted single-bond geometry to one C(21) and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the eleventh C site, C(31) is bonded in a distorted single-bond geometry to one C(13) and one H(19) atom. The C(31)-H(19) bond length is 0.93 Å. In the twelfth C site, C(35) is bonded in a distorted single-bond geometry to one C(17) and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(4) is bonded in a bent 120 degrees geometry to one C(1) and one C(16) atom. In the second N site, N(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(8) atom. In the third N site, N(6) is bonded in a bent 120 degrees geometry to one C(16) and one C(8) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the fifth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the sixth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.01 A, density 1.32 g/cm3, surface area 4081.47 m2/g, accessible volume 0.37 cm3/g

IXAMAW_clean

FePO4 crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 1.97 Å. Both Fe(1)-O(1) bond lengths are 1.94 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 trigonal pyramids. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.48 Å. Both P(1)-O(1) bond lengths are 1.50 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 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 150 degrees geometry to one Fe(1) and one P(1) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Fe]. The MOF has largest included sphere 4.42 A, density 1.96 g/cm3, surface area 2183.84 m2/g, accessible volume 0.22 cm3/g

HOWJEK_clean

MnPO4 crystallizes in the tetragonal P4_2 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form MnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Mn(1)-O(1) bond length is 2.01 Å. The Mn(1)-O(2) bond length is 2.00 Å. The Mn(1)-O(3) bond length is 2.03 Å. The Mn(1)-O(5) bond length is 2.06 Å. In the second Mn site, Mn(2) is bonded to one O(13), one O(6), one O(8), and one O(9) atom to form MnO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Mn(2)-O(13) bond length is 2.01 Å. The Mn(2)-O(6) bond length is 2.04 Å. The Mn(2)-O(8) bond length is 1.99 Å. The Mn(2)-O(9) bond length is 2.03 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(12), and one O(15) atom to form MnO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra and corners with three equivalent P(3)O4 tetrahedra. The Mn(3)-O(10) bond length is 2.11 Å. The Mn(3)-O(11) bond length is 2.02 Å. The Mn(3)-O(12) bond length is 2.01 Å. The Mn(3)-O(15) bond length is 2.07 Å. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(16), one O(4), and one O(7) atom to form MnO4 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(4)O4 tetrahedra. The Mn(4)-O(14) bond length is 1.99 Å. The Mn(4)-O(16) bond length is 2.06 Å. The Mn(4)-O(4) bond length is 2.02 Å. The Mn(4)-O(7) bond length is 2.01 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 Mn(4)O4 tetrahedra and corners with three equivalent Mn(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.53 Å. 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 Mn(1)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)O4 tetrahedra and corners with three equivalent Mn(3)O4 tetrahedra. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.53 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 Mn(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, and corners with two equivalent Mn(4)O4 tetrahedra. The P(4)-O(13) bond length is 1.52 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 1.53 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(4) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [Mn]. The MOF has largest included sphere 3.99 A, density 1.97 g/cm3, surface area 2563.36 m2/g, accessible volume 0.24 cm3/g

REZXUQ_clean

Cr3O(OC1OC6)6 is Indium-derived structured and crystallizes in the hexagonal P-62c space group. The structure is zero-dimensional and consists of six 787-70-2 molecules and two Cr3O clusters. In each Cr3O cluster, Cr(1) is bonded in a distorted single-bond geometry to one O(3) atom. The Cr(1)-O(3) bond length is 1.98 Å. O(3) is bonded in a trigonal planar geometry to three equivalent Cr(1) atoms. Linkers: 6 [O]C(=O)c1[c][c]c(-c2[c][c]c(C([O])=O)[c][c]2)[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 15.25 A, density 0.36 g/cm3, surface area 4270.11 m2/g, accessible volume 2.13 cm3/g

HEBTEP_clean

ZnH4(C5O2)2(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a ZnH4(C5O2)2 framework. In the ZnH4(C5O2)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Zn(1)-O(2) bond lengths are 2.02 Å. Both Zn(1)-O(3) bond lengths are 2.14 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Zn(2)-O(1) bond lengths are 2.11 Å. Both Zn(2)-O(4) bond lengths are 1.99 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(9) atom. The C(1)-C(3) bond length is 1.44 Å. The C(1)-C(6) bond length is 1.51 Å. The C(1)-C(9) bond length is 1.37 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(7) bond length is 1.43 Å. The C(2)-C(8) bond length is 1.43 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(2) atom. The C(3)-C(10) bond length is 1.42 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(7) and one H(2) atom. The C(4)-C(7) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.99 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(5)-C(7) bond length is 1.51 Å. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2) and one H(6) atom. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(9)-H(1) bond length is 0.96 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(10)-H(3) bond length is 0.96 Å. 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(4) 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(6) is bonded in a single-bond geometry to one C(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted 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 120 degrees geometry to one Zn(2) and one C(5) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)c2ccccc12. Metal clusters: 4 [Zn]. RCSR code: lvt. The MOF has largest included sphere 4.72 A, density 1.27 g/cm3, surface area 3982.23 m2/g, accessible volume 0.42 cm3/g

PORGAE_clean

CoGa2(PO4)3 crystallizes in the monoclinic C2/c space group. Co(1) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Co(1)-O(10) bond length is 1.85 Å. The Co(1)-O(4) bond length is 1.84 Å. The Co(1)-O(6) bond length is 1.85 Å. The Co(1)-O(7) bond length is 1.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(11), one O(12), one O(3), and one O(8) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(1)-O(11) bond length is 1.85 Å. The Ga(1)-O(12) bond length is 1.87 Å. The Ga(1)-O(3) bond length is 1.84 Å. The Ga(1)-O(8) bond length is 1.86 Å. In the second Ga site, Ga(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(2)-O(1) bond length is 1.83 Å. The Ga(2)-O(2) bond length is 1.84 Å. The Ga(2)-O(5) bond length is 1.85 Å. The Ga(2)-O(9) bond length is 1.87 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra, a cornercorner with one Ga(2)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(12), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra, a cornercorner with one Ga(2)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The P(2)-O(12) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(11), one O(2), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4 tetrahedra and corners with two equivalent Ga(2)O4 tetrahedra. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(2) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the second O site, O(11) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the third O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the sixth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(2) atom. In the eighth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the ninth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the tenth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the eleventh O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the twelfth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 16 [Ga] ,8 [Co]. The MOF has largest included sphere 5.87 A, density 2.28 g/cm3, surface area 2191.35 m2/g, accessible volume 0.16 cm3/g

GOYPER_clean

FeH3(CO2)3 crystallizes in the orthorhombic Pnna space group. Fe(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Fe(1)-O(1) bond lengths are 2.10 Å. Both Fe(1)-O(2) bond lengths are 2.16 Å. Both Fe(1)-O(3) bond lengths are 2.12 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(3) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(2) atoms. The C(2)-H(2) bond length is 0.93 Å. Both C(2)-O(2) bond lengths are 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(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 bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. Linkers: 12 [O]C=O. Metal clusters: 4 [Fe]. The MOF has largest included sphere 3.87 A, density 1.47 g/cm3, surface area 3819.29 m2/g, accessible volume 0.28 cm3/g

NEHMUJ_clean

CoC22H18(N3S)2CoC16H13(N3S)2(C4H3)4C6H5 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight isobutylene molecules, two methane;pentane molecules, two CoC16H13(N3S)2 clusters, and two CoC22H18(N3S)2 clusters. In each CoC16H13(N3S)2 cluster, Co(2) is bonded in an octahedral geometry to one N(10), one N(11), one N(12), one N(7), one N(8), and one N(9) atom. The Co(2)-N(10) bond length is 2.22 Å. The Co(2)-N(11) bond length is 2.08 Å. The Co(2)-N(12) bond length is 2.08 Å. The Co(2)-N(7) bond length is 2.20 Å. The Co(2)-N(8) bond length is 2.20 Å. The Co(2)-N(9) bond length is 2.19 Å. There are sixteen inequivalent C sites. In the first C site, C(31) is bonded in a 3-coordinate geometry to one C(36), one N(7), and one H(25) atom. The C(31)-C(36) bond length is 0.95 Å. The C(31)-N(7) bond length is 1.32 Å. The C(31)-H(25) bond length is 0.93 Å. In the second C site, C(35) is bonded in a 3-coordinate geometry to one C(39), one N(7), and one H(28) atom. The C(35)-C(39) bond length is 0.91 Å. The C(35)-N(7) bond length is 1.32 Å. The C(35)-H(28) bond length is 0.93 Å. In the third C site, C(36) is bonded in a 3-coordinate geometry to one C(31), one N(7), and one H(29) atom. The C(36)-N(7) bond length is 1.33 Å. The C(36)-H(29) bond length is 0.93 Å. In the fourth C site, C(39) is bonded in a 3-coordinate geometry to one C(35), one N(7), and one H(32) atom. The C(39)-N(7) bond length is 1.30 Å. The C(39)-H(32) bond length is 0.93 Å. In the fifth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(34) atom. The C(41)-N(8) bond length is 1.34 Å. The C(41)-H(34) bond length is 0.93 Å. In the sixth C site, C(42) is bonded in a distorted single-bond geometry to one C(43) and one H(35) atom. The C(42)-C(43) bond length is 1.39 Å. The C(42)-H(35) bond length is 0.93 Å. In the seventh C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(46) atom. The C(43)-C(44) bond length is 1.34 Å. The C(43)-C(46) bond length is 1.48 Å. In the eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(43), one C(45), and one H(36) atom. The C(44)-C(45) bond length is 1.34 Å. The C(44)-H(36) bond length is 0.93 Å. In the ninth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(44), one N(8), and one H(37) atom. The C(45)-N(8) bond length is 1.33 Å. The C(45)-H(37) bond length is 0.93 Å. In the tenth C site, C(46) is bonded in a distorted single-bond geometry to one C(43) and one H(38) atom. The C(46)-H(38) bond length is 0.93 Å. In the eleventh C site, C(47) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(39) atom. The C(47)-N(9) bond length is 1.32 Å. The C(47)-H(39) bond length is 0.93 Å. In the twelfth C site, C(51) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(42) atom. The C(51)-N(9) bond length is 1.34 Å. The C(51)-H(42) bond length is 0.93 Å. In the thirteenth C site, C(53) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(44) atom. The C(53)-N(10) bond length is 1.29 Å. The C(53)-H(44) bond length is 0.93 Å. In the fourteenth C site, C(57) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(20,47) atom. The C(57)-N(10) bond length is 1.28 Å. The C(57)-H(20,47) bond length is 0.93 Å. In the fifteenth C site, C(59) is bonded in a distorted single-bond geometry to one N(11) and one S(3) atom. The C(59)-N(11) bond length is 1.13 Å. The C(59)-S(3) bond length is 1.62 Å. In the sixteenth C site, C(60) is bonded in a distorted single-bond geometry to one N(12) and one S(4) atom. The C(60)-N(12) bond length is 1.15 Å. The C(60)-S(4) bond length is 1.62 Å. There are six inequivalent N sites. In the first N site, N(7) is bonded in a 5-coordinate geometry to one Co(2), one C(31), one C(35), one C(36), and one C(39) atom. In the second N site, N(8) is bonded in a trigonal planar geometry to one Co(2), one C(41), and one C(45) atom. In the third N site, N(9) is bonded in a trigonal planar geometry to one Co(2), one C(47), and one C(51) atom. In the fourth N site, N(10) is bonded in a trigonal planar geometry to one Co(2), one C(53), and one C(57) atom. In the fifth N site, N(11) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(59) atom. In the sixth N site, N(12) is bonded in a bent 150 degrees geometry to one Co(2) and one C(60) atom. There are thirteen inequivalent H sites. In the first H site, H(20,47) is bonded in a single-bond geometry to one C(23) atom. The H(20,47)-C(23) bond length is 0.93 Å. In the second H site, H(25) is bonded in a single-bond geometry to one C(31) atom. In the third H site, H(28) is bonded in a single-bond geometry to one C(35) atom. In the fourth H site, H(29) is bonded in a single-bond geometry to one C(36) atom. In the fifth H site, H(32) is bonded in a single-bond geometry to one C(39) atom. In the sixth H site, H(34) is bonded in a single-bond geometry to one C(41) atom. In the seventh H site, H(35) is bonded in a single-bond geometry to one C(42) atom. In the eighth H site, H(36) is bonded in a single-bond geometry to one C(44) atom. In the ninth H site, H(37) is bonded in a single-bond geometry to one C(45) atom. In the tenth H site, H(38) is bonded in a single-bond geometry to one C(46) atom. In the eleventh H site, H(39) is bonded in a single-bond geometry to one C(47) atom. In the twelfth H site, H(42) is bonded in a single-bond geometry to one C(51) atom. In the thirteenth H site, H(44) is bonded in a single-bond geometry to one C(53) atom. There are two inequivalent S sites. In the first S site, S(3) is bonded in a single-bond geometry to one C(59) atom. In the second S site, S(4) is bonded in a single-bond geometry to one C(60) atom. In each CoC22H18(N3S)2 cluster, Co(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. The Co(1)-N(1) bond length is 2.20 Å. The Co(1)-N(2) bond length is 2.21 Å. The Co(1)-N(3) bond length is 2.19 Å. The Co(1)-N(4) bond length is 2.23 Å. The Co(1)-N(5) bond length is 2.08 Å. The Co(1)-N(6) bond length is 2.07 Å. There are twenty-two inequivalent C sites. In the first C site, C(30) is bonded in a distorted single-bond geometry to one N(6) and one S(2) atom. The C(30)-N(6) bond length is 1.15 Å. The C(30)-S(2) bond length is 1.63 Å. In the second C site, C(29) is bonded in a distorted single-bond geometry to one N(5) and one S(1) atom. The C(29)-N(5) bond length is 1.13 Å. The C(29)-S(1) bond length is 1.62 Å. In the third C site, C(10) is bonded in a distorted single-bond geometry to one C(3) and one H(9) atom. The C(10)-C(3) bond length is 1.47 Å. The C(10)-H(9) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a 5-coordinate geometry to one C(10), one C(2), one C(4), one C(7), and one C(8) atom. The C(3)-C(2) bond length is 1.31 Å. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(7) bond length is 1.55 Å. The C(3)-C(8) bond length is 1.14 Å. In the fifth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one C(5), one C(8), and one H(3) atom. The C(4)-C(5) bond length is 1.32 Å. The C(4)-C(8) bond length is 0.92 Å. The C(4)-H(3) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a 2-coordinate geometry to one C(2), one C(3), and one H(6) atom. The C(7)-C(2) bond length is 1.04 Å. The C(7)-H(6) bond length is 0.93 Å. In the seventh C site, C(1) is bonded in a 3-coordinate geometry to one C(6), one N(1), and one H(1) atom. The C(1)-C(6) bond length is 0.95 Å. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the eighth C site, C(5) is bonded in a 4-coordinate geometry to one C(4), one C(9), one N(1), and one H(4) atom. The C(5)-C(9) bond length is 0.92 Å. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.93 Å. In the ninth C site, C(6) is bonded in a 3-coordinate geometry to one C(1), one N(1), and one H(5) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.93 Å. In the tenth C site, C(9) is bonded in a 3-coordinate geometry to one C(5), one N(1), and one H(8) atom. The C(9)-N(1) bond length is 1.31 Å. The C(9)-H(8) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(11)-N(2) bond length is 1.33 Å. The C(11)-H(10) bond length is 0.93 Å. In the twelfth C site, C(8) is bonded in a 2-coordinate geometry to one C(3), one C(4), and one H(7) atom. The C(8)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(12) atom. The C(14)-C(13) bond length is 1.35 Å. The C(14)-C(15) bond length is 1.35 Å. The C(14)-H(12) bond length is 0.93 Å. In the fourteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one N(2), and one H(13) atom. The C(15)-N(2) bond length is 1.33 Å. The C(15)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(12) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.48 Å. In the sixteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(15) atom. The C(17)-N(3) bond length is 1.32 Å. The C(17)-H(15) bond length is 0.93 Å. In the seventeenth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(12)-H(11) bond length is 0.93 Å. In the eighteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(18) atom. The C(21)-N(3) bond length is 1.34 Å. The C(21)-H(18) bond length is 0.93 Å. In the nineteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(13) and one H(14) atom. The C(16)-H(14) bond length is 0.93 Å. In the twentieth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(20,47) atom. The C(23)-N(4) bond length is 1.28 Å. In the twenty-first C site, C(2) is bonded in a 2-coordinate geometry to one C(3), one C(7), and one H(2) atom. The C(2)-H(2) bond length is 0.93 Å. In the twenty-second C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(23) atom. The C(27)-N(4) bond length is 1.28 Å. The C(27)-H(23) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Co(1), one C(1), one C(5), one C(6), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(11), and one C(15) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(17), and one C(21) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(23), and one C(27) atom. In the fifth N site, N(5) is bonded in a distorted linear geometry to one Co(1) and one C(29) atom. In the sixth N site, N(6) is bonded in a bent 150 degrees geometry to one Co(1) and one C(30) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(21) atom. In the seventeenth H site, H(20,47) is bonded in a single-bond geometry to one C(23) atom. In the eighteenth H site, H(23) is bonded in a single-bond geometry to one C(27) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one C(29) atom. In the second S site, S(2) is bonded in a single-bond geometry to one C(30) atom. Linkers: 4 C(=C/c1ccncc1)\c1ccncc1 ,1 [CH][CH].[C]1[C@@H]2[CH][CH][C@@H]2[N][C@@H]2[CH][CH][C@H]12.[N][C@H]1[CH][CH][C@H]1[C]C1[CH][CH][CH]1. Metal clusters: 4 [Co]. The MOF has largest included sphere 4.42 A, density 1.33 g/cm3, surface area 4592.41 m2/g, accessible volume 0.26 cm3/g

RUMROI_clean

FeZnC2H4(N5F2)2 crystallizes in the triclinic P1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1,3) is bonded in an octahedral geometry to one N(1,16); one N(11); one F(1,7); one F(2,8); one F(3,9); and one F(4,10) atom. The Fe(1,3)-N(1,16) bond length is 2.16 Å. The Fe(1,3)-N(11) bond length is 2.11 Å. The Fe(1,3)-F(1,7) bond length is 1.91 Å. The Fe(1,3)-F(2,8) bond length is 1.92 Å. The Fe(1,3)-F(3,9) bond length is 1.90 Å. The Fe(1,3)-F(4,10) bond length is 1.92 Å. In the second Fe site, Fe(2) is bonded to one N(14), one N(24), one N(28), one N(8), one F(12), and one F(6) atom to form FeN4F2 octahedra that share corners with two equivalent Zn(2)N4F2 octahedra. The corner-sharing octahedral tilt angles are 71°. The Fe(2)-N(14) bond length is 2.13 Å. The Fe(2)-N(24) bond length is 2.16 Å. The Fe(2)-N(28) bond length is 2.16 Å. The Fe(2)-N(8) bond length is 2.21 Å. The Fe(2)-F(12) bond length is 2.01 Å. The Fe(2)-F(6) bond length is 2.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1,3) is bonded to one N(3,18); one N(4,19); one N(6); and two equivalent F(5,11) atoms to form distorted corner-sharing ZnN3F2 trigonal bipyramids. The Zn(1,3)-N(3,18) bond length is 2.10 Å. The Zn(1,3)-N(4,19) bond length is 2.05 Å. The Zn(1,3)-N(6) bond length is 2.01 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Zn(1,3)-F(5,11) bond length. In the second Zn site, Zn(2) is bonded to one N(13), one N(23), one N(29), one N(9), one F(12), and one F(6) atom to form ZnN4F2 octahedra that share corners with two equivalent Fe(2)N4F2 octahedra. The corner-sharing octahedral tilt angles are 71°. The Zn(2)-N(13) bond length is 2.16 Å. The Zn(2)-N(23) bond length is 2.21 Å. The Zn(2)-N(29) bond length is 2.13 Å. The Zn(2)-N(9) bond length is 2.16 Å. The Zn(2)-F(12) bond length is 2.02 Å. The Zn(2)-F(6) bond length is 2.01 Å. There are five inequivalent C sites. In the first C site, C(1,4) is bonded in a trigonal planar geometry to one N(1,16); one N(4,19); and one N(5,20) atom. The C(1,4)-N(1,16) bond length is 1.35 Å. The C(1,4)-N(4,19) bond length is 1.33 Å. The C(1,4)-N(5,20) bond length is 1.35 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(10,25); one N(6); and one N(9) atom. The C(2)-N(10,25) bond length is 1.38 Å. The C(2)-N(6) bond length is 1.35 Å. The C(2)-N(9) bond length is 1.33 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(11); one N(14); and one N(15,30) atom. The C(3)-N(11) bond length is 1.36 Å. The C(3)-N(14) bond length is 1.35 Å. The C(3)-N(15,30) bond length is 1.36 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one N(10,25); one N(21); and one N(24) atom. The C(5)-N(10,25) bond length is 1.38 Å. The C(5)-N(21) bond length is 1.35 Å. The C(5)-N(24) bond length is 1.33 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one N(15,30); one N(26); and one N(29) atom. The C(6)-N(15,30) bond length is 1.36 Å. The C(6)-N(26) bond length is 1.36 Å. The C(6)-N(29) bond length is 1.35 Å. There are twenty-three inequivalent N sites. In the first N site, N(1,16) is bonded in a distorted trigonal planar geometry to one Fe(1,3); one C(1,4); and one N(2,17) atom. The N(1,16)-N(2,17) bond length is 1.37 Å. In the second N site, N(2,17) is bonded in a water-like geometry to one N(1,16) and one N(3,18) atom. The N(2,17)-N(3,18) bond length is 1.29 Å. In the third N site, N(3,18) is bonded in a distorted trigonal planar geometry to one Zn(1,3); one N(2,17); and one N(4,19) atom. The N(3,18)-N(4,19) bond length is 1.38 Å. In the fourth N site, N(4,19) is bonded in a 3-coordinate geometry to one Zn(1,3); one C(1,4); and one N(3,18) atom. In the fifth N site, N(5,20) is bonded in a trigonal planar geometry to one C(1,4) and two equivalent H(1,2,7,8) atoms. Both N(5,20)-H(1,2,7,8) bond lengths are 0.86 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Zn(1,3); one C(2); and one N(7) atom. The N(6)-N(7) bond length is 1.35 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 1.30 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one N(7), and one N(9) atom. The N(8)-N(9) bond length is 1.35 Å. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(2), and one N(8) atom. In the tenth N site, N(10,25) is bonded in a trigonal planar geometry to one C(2) and two equivalent H(3,4,9,10) atoms. Both N(10,25)-H(3,4,9,10) bond lengths are 0.86 Å. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Fe(1,3); one C(3); and one N(12) atom. The N(11)-N(12) bond length is 1.35 Å. In the twelfth N site, N(12) is bonded in a water-like geometry to one N(11) and one N(13) atom. The N(12)-N(13) bond length is 1.30 Å. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Zn(2), one N(12), and one N(14) atom. The N(13)-N(14) bond length is 1.34 Å. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(3), and one N(13) atom. In the fifteenth N site, N(15,30) is bonded in a trigonal planar geometry to one C(3); one H(5,11); and one H(6,12) atom. The N(15,30)-H(5,11) bond length is 0.86 Å. The N(15,30)-H(6,12) bond length is 0.86 Å. In the sixteenth N site, N(21) is bonded in a 3-coordinate geometry to one Zn(1,3); one C(5); and one N(22) atom. The N(21)-Zn(1,3) bond length is 2.01 Å. The N(21)-N(22) bond length is 1.35 Å. In the seventeenth N site, N(22) is bonded in a water-like geometry to one N(21) and one N(23) atom. The N(22)-N(23) bond length is 1.30 Å. In the eighteenth N site, N(23) is bonded in a distorted trigonal planar geometry to one Zn(2), one N(22), and one N(24) atom. The N(23)-N(24) bond length is 1.35 Å. In the nineteenth N site, N(24) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(5), and one N(23) atom. In the twentieth N site, N(26) is bonded in a distorted trigonal planar geometry to one Fe(1,3); one C(6); and one N(27) atom. The N(26)-Fe(1,3) bond length is 2.11 Å. The N(26)-N(27) bond length is 1.35 Å. In the twenty-first N site, N(27) is bonded in a water-like geometry to one N(26) and one N(28) atom. The N(27)-N(28) bond length is 1.30 Å. In the twenty-second N site, N(28) is bonded in a distorted trigonal planar geometry to one Fe(2), one N(27), and one N(29) atom. The N(28)-N(29) bond length is 1.34 Å. In the twenty-third N site, N(29) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(6), and one N(28) atom. There are four inequivalent H sites. In the first H site, H(1,2,7,8) is bonded in a single-bond geometry to one N(5,20) atom. In the second H site, H(3,4,9,10) is bonded in a single-bond geometry to one N(10,25) atom. In the third H site, H(5,11) is bonded in a single-bond geometry to one N(15,30) atom. In the fourth H site, H(6,12) is bonded in a single-bond geometry to one N(15,30) atom. There are seven inequivalent F sites. In the first F site, F(1,7) is bonded in a single-bond geometry to one Fe(1,3) atom. In the second F site, F(2,8) is bonded in a single-bond geometry to one Fe(1,3) atom. In the third F site, F(3,9) is bonded in a single-bond geometry to one Fe(1,3) atom. In the fourth F site, F(4,10) is bonded in a single-bond geometry to one Fe(1,3) atom. In the fifth F site, F(5,11) is bonded in a bent 120 degrees geometry to two equivalent Zn(1,3) atoms. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(2) and one Zn(2) atom. In the seventh F site, F(12) is bonded in a water-like geometry to one Fe(2) and one Zn(2) atom. Linkers: 2 NC1=NN=N[N]1 ,2 Nc1nnnn1[Fe](F)(F)(F)(F)n1nnnc1N. Metal clusters: 3 [Zn] ,1 [Fe]. The MOF has largest included sphere 4.01 A, density 1.75 g/cm3, surface area 3123.84 m2/g, accessible volume 0.27 cm3/g

LIWFOM_clean

V5P4H4(CO8)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one V(1), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The V(1)-V(1) bond length is 0.60 Å. The V(1)-O(4) bond length is 1.65 Å. There is one shorter (1.97 Å) and one longer (2.04 Å) V(1)-O(1) bond length. There is one shorter (2.00 Å) and one longer (2.05 Å) V(1)-O(2) bond length. In the second V site, V(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(3) atoms. All V(2)-O(3) bond lengths are 1.97 Å. C(1) is bonded in a distorted tetrahedral geometry to two equivalent P(1) and two equivalent H(1,2) atoms. Both C(1)-P(1) bond lengths are 1.80 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form corner-sharing PCO3 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 1.53 Å. H(1,2) is bonded in a single-bond geometry to one C(1) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the second O site, O(4) is bonded in a single-bond geometry to one V(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to two equivalent V(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to two equivalent V(1) and one P(1) atom. Linkers: 4 [O]P([O])(=O)CP([O])([O])=O. Metal clusters: 10 [V]. The MOF has largest included sphere 5.43 A, density 2.15 g/cm3, surface area 2341.56 m2/g, accessible volume 0.20 cm3/g

ULUVUT_clean

ZnH4(CN5)2 crystallizes in the monoclinic Cc space group. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(4), one N(8), and one N(9) atom. The Zn(1)-N(1) bond length is 1.97 Å. The Zn(1)-N(4) bond length is 1.98 Å. The Zn(1)-N(8) bond length is 2.00 Å. The Zn(1)-N(9) bond length is 1.99 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(3) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.33 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(10), one N(8), and one N(9) atom. The C(2)-N(10) bond length is 1.34 Å. The C(2)-N(8) bond length is 1.34 Å. The C(2)-N(9) bond length is 1.32 Å. There are ten inequivalent N sites. In the first N site, N(5) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(5)-N(2) bond length is 1.27 Å. The N(5)-N(4) bond length is 1.37 Å. In the second N site, N(6) is bonded in a water-like geometry to one N(7) and one N(8) atom. The N(6)-N(7) bond length is 1.27 Å. The N(6)-N(8) bond length is 1.38 Å. In the third N site, N(7) is bonded in a water-like geometry to one N(6) and one N(9) atom. The N(7)-N(9) bond length is 1.37 Å. In the fourth N site, N(8) is bonded in a 2-coordinate geometry to one Zn(1), one C(2), and one N(6) atom. In the fifth N site, N(9) is bonded in a 3-coordinate geometry to one Zn(1), one C(2), and one N(7) atom. In the sixth N site, N(10) is bonded in a distorted trigonal planar geometry to one C(2), one H(3), and one H(4) atom. The N(10)-H(3) bond length is 0.88 Å. The N(10)-H(4) bond length is 0.84 Å. In the seventh N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the eighth N site, N(2) is bonded in a water-like geometry to one N(1) and one N(5) atom. In the ninth N site, N(3) is bonded in a trigonal planar geometry to one C(1), one H(1), and one H(2) atom. The N(3)-H(1) bond length is 0.77 Å. The N(3)-H(2) bond length is 0.92 Å. In the tenth N site, N(4) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(5) atom. There are four 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 N(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(10) atom. Linkers: 4 NC1=NN=N[N]1. Metal clusters: 2 [Zn]. The MOF has largest included sphere 5.14 A, density 1.15 g/cm3, surface area 3843.84 m2/g, accessible volume 0.47 cm3/g

WANRIM01_clean

Al4P4O17 crystallizes in the triclinic P-1 space group. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(11), one O(3), one O(5), one O(6), and one O(9) atom to form AlO5 trigonal bipyramids that share corners with two equivalent Al(4)O6 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 range from 55-57°. The Al(1)-O(11) bond length is 1.76 Å. The Al(1)-O(3) bond length is 1.78 Å. The Al(1)-O(5) bond length is 1.84 Å. The Al(1)-O(6) bond length is 1.78 Å. The Al(1)-O(9) bond length is 2.15 Å. In the second Al site, Al(2) is bonded to one O(12), one O(15), one O(2), and one O(4) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(2)-O(12) bond length is 1.74 Å. The Al(2)-O(15) bond length is 1.74 Å. The Al(2)-O(2) bond length is 1.72 Å. The Al(2)-O(4) bond length is 1.73 Å. In the third Al site, Al(3) is bonded to one O(13), one O(14), one O(17), and one O(8) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Al(3)-O(13) bond length is 1.75 Å. The Al(3)-O(14) bond length is 1.75 Å. The Al(3)-O(17) bond length is 1.73 Å. The Al(3)-O(8) bond length is 1.71 Å. In the fourth Al site, Al(4) is bonded to one O(1), one O(10), one O(16), one O(7), and two equivalent O(9) atoms to form AlO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Al(1)O5 trigonal bipyramids, and an edgeedge with one Al(4)O6 octahedra. The Al(4)-O(1) bond length is 1.89 Å. The Al(4)-O(10) bond length is 1.90 Å. The Al(4)-O(16) bond length is 1.84 Å. The Al(4)-O(7) bond length is 1.83 Å. There is one shorter (1.98 Å) and one longer (2.02 Å) Al(4)-O(9) bond length. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(15), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The P(1)-O(14) bond length is 1.51 Å. The P(1)-O(15) 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 1.50 Å. In the second P site, P(2) is bonded to one O(1), one O(10), one O(2), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Al(4)O6 octahedra, a cornercorner with one Al(2)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 56-57°. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(10) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(11), one O(17), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(4)O6 octahedra, corners with two equivalent Al(3)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(17) bond length is 1.55 Å. The P(3)-O(7) bond length is 1.49 Å. The P(3)-O(8) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(12), one O(13), one O(16), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Al(4)O6 octahedra, a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(13) bond length is 1.51 Å. The P(4)-O(16) bond length is 1.49 Å. The P(4)-O(3) bond length is 1.53 Å. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(4) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(4) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Al(1) and two equivalent Al(4) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Al(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Al(3) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Al(4) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Al]. The MOF has largest included sphere 4.98 A, density 1.83 g/cm3, surface area 2407.27 m2/g, accessible volume 0.23 cm3/g

MINVOU01_clean

CrC8O5 crystallizes in the orthorhombic Pnma space group. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. Both Cr(1)-O(1) bond lengths are 1.98 Å. Both Cr(1)-O(2) bond lengths are 1.96 Å. Both Cr(1)-O(3) bond lengths are 1.95 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.36 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(5) atom. The C(2)-C(5) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(5) and two equivalent O(2) atoms. The C(3)-C(5) bond length is 1.39 Å. Both C(3)-O(2) bond lengths are 1.30 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(6) and two equivalent O(1) atoms. The C(4)-C(6) bond length is 1.41 Å. Both C(4)-O(1) bond lengths are 1.30 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(2) atoms. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one C(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Cr(1) atoms. Linkers: 4 [O]C(=O)c1[c][c]c(C([O])=O)[c][c]1. Metal clusters: 4 [Cr]. RCSR code: lvt. The MOF has largest included sphere 6.55 A, density 1.05 g/cm3, surface area 3445.09 m2/g, accessible volume 0.50 cm3/g

GUJVIR_clean

CdC15N9H15SO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a square co-planar geometry to two equivalent N(9) and two equivalent O(3) atoms. Both Cd(1)-N(9) bond lengths are 2.30 Å. Both Cd(1)-O(3) bond lengths are 2.31 Å. In the second Cd site, Cd(2) is bonded to two equivalent N(3), two equivalent N(6), and two equivalent O(1) atoms to form CdN4O2 octahedra that share corners with two equivalent S(1)O4 tetrahedra. Both Cd(2)-N(3) bond lengths are 2.37 Å. Both Cd(2)-N(6) bond lengths are 2.31 Å. Both Cd(2)-O(1) bond lengths are 2.30 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(1) atom. The C(1)-N(2) bond length is 1.30 Å. The C(1)-N(3) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(3) 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 3-coordinate geometry to one C(4); one N(1); and two equivalent H(3,4) atoms. The C(3)-C(4) bond length is 1.50 Å. The C(3)-N(1) bond length is 1.47 Å. Both C(3)-H(3,4) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(5) atom. The C(4)-C(11) bond length is 1.39 Å. The C(4)-C(5) bond length is 1.39 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(5) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(7) atom. The C(6)-C(10) bond length is 1.37 Å. The C(6)-C(7) bond length is 1.52 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(6); one N(4); and two equivalent H(6,7) atoms. The C(7)-N(4) bond length is 1.47 Å. Both C(7)-H(6,7) bond lengths are 0.97 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(8) atom. The C(8)-N(5) bond length is 1.29 Å. The C(8)-N(6) bond length is 1.36 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(9) atom. The C(9)-N(4) bond length is 1.32 Å. The C(9)-N(6) bond length is 1.31 Å. The C(9)-H(9) 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(6), and one H(10) atom. The C(10)-C(12) bond length is 1.39 Å. The C(10)-H(10) 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), one C(4), and one H(11) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(13) atom. The C(12)-C(13) bond length is 1.54 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one C(12); one N(7); and two equivalent H(12,13) atoms. The C(13)-N(7) bond length is 1.44 Å. Both C(13)-H(12,13) bond lengths are 0.97 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(8), one N(9), and one H(14) atom. The C(14)-N(8) bond length is 1.31 Å. The C(14)-N(9) bond length is 1.34 Å. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(15) atom. The C(15)-N(7) bond length is 1.31 Å. The C(15)-N(9) bond length is 1.33 Å. The C(15)-H(15) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(1) and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(5) atom. The N(4)-N(5) bond length is 1.38 Å. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(8) and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(8), and one C(9) atom. In the seventh N site, N(7) is bonded in a 2-coordinate geometry to one C(13), one C(15), and one N(8) atom. The N(7)-N(8) bond length is 1.36 Å. In the eighth N site, N(8) is bonded in a distorted water-like geometry to one C(14) and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(14), and one C(15) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(3) 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(6,7) 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(12,13) 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(15) is bonded in a single-bond geometry to one C(15) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Cd(2)N4O2 octahedra. The corner-sharing octahedral tilt angles are 36°. The S(1)-O(1) bond length is 1.44 Å. The S(1)-O(2) bond length is 1.44 Å. The S(1)-O(3) bond length is 1.45 Å. The S(1)-O(4) bond length is 1.44 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cd(2) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. Linkers: 4 [c]1ncn(Cc2cc(Cn3cncn3)cc(Cn3cncn3)c2)n1 ,2 c1ncn(Cc2cc(Cn3cncn3)cc(Cn3cncn3)c2)n1. Metal clusters: 2 [Cd]. The MOF has largest included sphere 3.94 A, density 1.51 g/cm3, surface area 4314.42 m2/g, accessible volume 0.24 cm3/g

KEDJAG01_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 2.21 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(5) bond length is 2.02 Å. The Cu(1)-O(6) bond length is 2.30 Å. The Cu(1)-O(7) bond length is 1.98 Å. The Cu(1)-O(8) bond length is 2.01 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 2.29 Å. The Cu(2)-O(11) bond length is 2.01 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 2.24 Å. The Cu(2)-O(9) bond length is 2.01 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 1.26 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 1.25 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 5.63 A, density 1.06 g/cm3, surface area 3400.42 m2/g, accessible volume 0.67 cm3/g

GOMFOF_clean

K2PdC44H24S4(NO3)4 crystallizes in the tetragonal I4_1/acd space group. K(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing KO6 octahedra. Both K(1)-O(1) bond lengths are 3.04 Å. There are two shorter (2.61 Å) and two longer (2.84 Å) K(1)-O(2) bond lengths. Pd(1) is bonded in a rectangular see-saw-like geometry to four equivalent N(1) atoms. All Pd(1)-N(1) bond lengths are 2.00 Å. There are eleven 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 1.46 Å. The C(1)-C(5) bond length is 1.36 Å. The C(1)-N(1) bond length is 1.46 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.44 Å. The C(3)-H(2) 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 C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-N(1) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(7) atom. The C(6)-C(11) bond length is 1.40 Å. The C(6)-C(7) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(8)-C(9) bond length is 1.33 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(8), and one S(1) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-S(1) bond length is 1.86 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(5) atom. The C(10)-C(11) bond length is 1.39 Å. 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(10), one C(6), and one H(6) atom. The C(11)-H(6) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Pd(1), one C(1), and one C(4) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(9), one O(1), one O(2), and one O(3) atom. The S(1)-O(1) bond length is 1.38 Å. The S(1)-O(2) bond length is 1.35 Å. The S(1)-O(3) bond length is 1.29 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one K(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one S(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. Linkers: 8 [O]S(c1ccc(cc1)C1=C2C=CC3=[N]2[Pd@@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccc(cc2)S([O])([O])[O])cc1)c1ccc(cc1)S([O])([O])[O])c1ccc(cc1)S([O])([O])[O])([O])[O]. Metal clusters: 16 [K]. The MOF has largest included sphere 14.83 A, density 0.89 g/cm3, surface area 3763.46 m2/g, accessible volume 0.70 cm3/g