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Zn7C88N29H58I14Zn2C20N7H14I4ZnC16N5H10I2ZnC4H4(NI)2ZnC16N5H9I2 is Indium-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two Zn2C20N7H14I4 clusters, two Zn7C88N29H58I14 clusters, two ZnC16N5H10I2 clusters, two ZnC16N5H9I2 clusters, and two ZnC4H4(NI)2 clusters. In each Zn2C20N7H14I4 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(3) is bonded in a distorted tetrahedral geometry to one N(3), one N(7), one I(5), and one I(6) atom. The Zn(3)-N(3) bond length is 2.08 Å. The Zn(3)-N(7) bond length is 2.07 Å. The Zn(3)-I(5) bond length is 2.52 Å. The Zn(3)-I(6) bond length is 2.56 Å. In the second Zn site, Zn(4) is bonded in a tetrahedral geometry to one N(13), one N(8), one I(7), and one I(8) atom. The Zn(4)-N(13) bond length is 2.07 Å. The Zn(4)-N(8) bond length is 2.06 Å. The Zn(4)-I(7) bond length is 2.54 Å. The Zn(4)-I(8) bond length is 2.56 Å. There are twenty inequivalent C sites. In the first C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.33 Å. The C(11)-H(9) bond length is 0.95 Å. In the second C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.34 Å. The C(15)-H(12) bond length is 0.95 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(13) atom. The C(19)-N(7) bond length is 1.34 Å. The C(19)-H(13) bond length is 0.95 Å. In the fourth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(14) bond length is 0.95 Å. In the fifth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(34) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(34) bond length is 1.49 Å. In the sixth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one H(15) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-H(15) bond length is 0.95 Å. In the seventh C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(7), and one H(16) atom. The C(23)-N(7) bond length is 1.33 Å. The C(23)-H(16) bond length is 0.95 Å. In the eighth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(25), one N(8), and one H(17) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-N(8) bond length is 1.34 Å. The C(24)-H(17) bond length is 0.95 Å. In the ninth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one H(18) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(18) bond length is 0.95 Å. In the tenth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(35) atom. The C(26)-C(27) bond length is 1.40 Å. The C(26)-C(35) bond length is 1.48 Å. In the eleventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one C(28), and one H(19) atom. The C(27)-C(28) bond length is 1.37 Å. The C(27)-H(19) bond length is 0.95 Å. In the twelfth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(8), and one H(20) atom. The C(28)-N(8) bond length is 1.34 Å. The C(28)-H(20) bond length is 0.95 Å. In the thirteenth C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(13) and one H(25) atom. The C(37)-N(13) bond length is 1.34 Å. The C(37)-H(25) bond length is 0.95 Å. In the fourteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(22,23) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-H(22,23) bond length is 0.95 Å. In the fifteenth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(36) bond length is 1.49 Å. In the sixteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(22,23) atom. The C(32)-H(22,23) bond length is 0.95 Å. In the seventeenth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(21), one N(10), and one N(12) atom. The C(34)-N(10) bond length is 1.34 Å. The C(34)-N(12) bond length is 1.34 Å. In the eighteenth C site, C(35) is bonded in a trigonal planar geometry to one C(26), one N(10), and one N(11) atom. The C(35)-N(10) bond length is 1.34 Å. The C(35)-N(11) bond length is 1.34 Å. In the nineteenth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(31), one N(11), and one N(12) atom. The C(36)-N(11) bond length is 1.34 Å. The C(36)-N(12) bond length is 1.32 Å. In the twentieth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one N(13) and one H(28) atom. The C(41)-N(13) bond length is 1.33 Å. The C(41)-H(28) bond length is 0.95 Å. There are seven inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(3), one C(11), and one C(15) atom. In the second N site, N(7) is bonded in a trigonal planar geometry to one Zn(3), one C(19), and one C(23) atom. In the third N site, N(10) is bonded in a bent 120 degrees geometry to one C(34) and one C(35) atom. In the fourth N site, N(11) is bonded in a bent 120 degrees geometry to one C(35) and one C(36) atom. In the fifth N site, N(12) is bonded in a bent 120 degrees geometry to one C(34) and one C(36) atom. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one Zn(4), one C(24), and one C(28) atom. In the seventh N site, N(13) is bonded in a trigonal planar geometry to one Zn(4), one C(37), and one C(41) atom. There are thirteen inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(22,23) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(25) is bonded in a single-bond geometry to one C(37) atom. In the thirteenth H site, H(28) is bonded in a single-bond geometry to one C(41) atom. There are four inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. In the third I site, I(7) is bonded in a single-bond geometry to one Zn(4) atom. In the fourth I site, I(8) is bonded in a single-bond geometry to one Zn(4) atom. In each Zn7C88N29H58I14 cluster, there are seven inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(45), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(45) bond length is 2.09 Å. The Zn(1)-I(1) bond length is 2.55 Å. The Zn(1)-I(2) bond length is 2.54 Å. In the second Zn site, Zn(2) is bonded in a distorted tetrahedral geometry to one N(2), one N(33), one I(3), and one I(4) atom. The Zn(2)-N(2) bond length is 2.09 Å. The Zn(2)-N(33) bond length is 2.07 Å. The Zn(2)-I(3) bond length is 2.55 Å. The Zn(2)-I(4) bond length is 2.54 Å. In the third Zn site, Zn(6) is bonded in a distorted tetrahedral geometry to one N(14), one N(19), one I(11), and one I(12) atom. The Zn(6)-N(14) bond length is 2.06 Å. The Zn(6)-N(19) bond length is 2.07 Å. The Zn(6)-I(11) bond length is 2.56 Å. The Zn(6)-I(12) bond length is 2.51 Å. In the fourth Zn site, Zn(10) is bonded in a distorted tetrahedral geometry to one N(38), one N(43), one I(19), and one I(20) atom. The Zn(10)-N(38) bond length is 2.06 Å. The Zn(10)-N(43) bond length is 2.08 Å. The Zn(10)-I(19) bond length is 2.57 Å. The Zn(10)-I(20) bond length is 2.50 Å. In the fifth Zn site, Zn(12) is bonded in a distorted tetrahedral geometry to one N(15), one N(44), one I(23), and one I(24) atom. The Zn(12)-N(15) bond length is 2.07 Å. The Zn(12)-N(44) bond length is 2.06 Å. The Zn(12)-I(23) bond length is 2.53 Å. The Zn(12)-I(24) bond length is 2.55 Å. In the sixth Zn site, Zn(11) is bonded in a tetrahedral geometry to one N(32), one N(39), one I(21), and one I(22) atom. The Zn(11)-N(32) bond length is 2.08 Å. The Zn(11)-N(39) bond length is 2.07 Å. The Zn(11)-I(21) bond length is 2.55 Å. The Zn(11)-I(22) bond length is 2.54 Å. In the seventh Zn site, Zn(9) is bonded in a distorted tetrahedral geometry to one N(26), one N(31), one I(17), and one I(18) atom. The Zn(9)-N(26) bond length is 2.07 Å. The Zn(9)-N(31) bond length is 2.06 Å. The Zn(9)-I(17) bond length is 2.56 Å. The Zn(9)-I(18) bond length is 2.53 Å. There are eighty-eight 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 0.95 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 1.39 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(2), and one C(4) atom. The C(3)-C(16) bond length is 1.48 Å. The C(3)-C(4) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one H(5) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(2) bond length is 1.33 Å. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one H(6) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(6) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(17), one C(7), and one C(9) atom. The C(8)-C(17) bond length is 1.48 Å. 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(8) and one H(7) atom. The C(9)-H(7) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.95 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 1.39 Å. The C(12)-H(10) bond length is 0.95 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(18) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(18) bond length is 1.48 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 0.95 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(4), and one N(6) atom. The C(16)-N(4) bond length is 1.34 Å. The C(16)-N(6) bond length is 1.33 Å. In the fifteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one N(5) atom. The C(17)-N(4) bond length is 1.34 Å. The C(17)-N(5) bond length is 1.34 Å. In the sixteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one N(5), and one N(6) atom. The C(18)-N(5) bond length is 1.35 Å. The C(18)-N(6) bond length is 1.33 Å. In the seventeenth C site, C(38) is bonded in a distorted single-bond geometry to one C(39) and one H(26) atom. The C(38)-C(39) bond length is 1.38 Å. The C(38)-H(26) bond length is 0.95 Å. In the eighteenth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(52) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-C(52) bond length is 1.48 Å. In the nineteenth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one H(27) atom. The C(40)-H(27) bond length is 0.95 Å. In the twentieth C site, C(42) is bonded in a distorted trigonal planar geometry to one C(43), one N(14), and one H(29) atom. The C(42)-C(43) bond length is 1.37 Å. The C(42)-N(14) bond length is 1.33 Å. The C(42)-H(29) bond length is 0.95 Å. In the twenty-first C site, C(43) is bonded in a distorted single-bond geometry to one C(42), one C(44), and one H(30) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-H(30) bond length is 0.95 Å. In the twenty-second C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(53) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-C(53) bond length is 1.49 Å. In the twenty-third C site, C(45) is bonded in a distorted single-bond geometry to one C(44), one C(46), and one H(31) atom. The C(45)-C(46) bond length is 1.38 Å. The C(45)-H(31) bond length is 0.95 Å. In the twenty-fourth C site, C(46) is bonded in a 3-coordinate geometry to one C(45), one N(14), and one H(32) atom. The C(46)-N(14) bond length is 1.36 Å. The C(46)-H(32) bond length is 0.95 Å. In the twenty-fifth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(48), one N(15), and one H(33) atom. The C(47)-C(48) bond length is 1.38 Å. The C(47)-N(15) bond length is 1.33 Å. The C(47)-H(33) bond length is 0.95 Å. In the twenty-sixth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(47), one C(49), and one H(34) atom. The C(48)-C(49) bond length is 1.39 Å. The C(48)-H(34) bond length is 0.95 Å. In the twenty-seventh C site, C(49) is bonded in a trigonal planar geometry to one C(48), one C(50), and one C(54) atom. The C(49)-C(50) bond length is 1.39 Å. The C(49)-C(54) bond length is 1.47 Å. In the twenty-eighth C site, C(50) is bonded in a distorted single-bond geometry to one C(49) and one H(35) atom. The C(50)-H(35) bond length is 0.95 Å. In the twenty-ninth C site, C(51) is bonded in a distorted bent 120 degrees geometry to one N(15) and one H(36) atom. The C(51)-N(15) bond length is 1.34 Å. The C(51)-H(36) bond length is 0.95 Å. In the thirtieth C site, C(52) is bonded in a distorted trigonal planar geometry to one C(39), one N(16), and one N(18) atom. The C(52)-N(16) bond length is 1.33 Å. The C(52)-N(18) bond length is 1.33 Å. In the thirty-first C site, C(53) is bonded in a distorted trigonal planar geometry to one C(44), one N(16), and one N(17) atom. The C(53)-N(16) bond length is 1.34 Å. The C(53)-N(17) bond length is 1.34 Å. In the thirty-second C site, C(54) is bonded in a distorted trigonal planar geometry to one C(49), one N(17), and one N(18) atom. The C(54)-N(17) bond length is 1.35 Å. The C(54)-N(18) bond length is 1.33 Å. In the thirty-third C site, C(55) is bonded in a distorted bent 120 degrees geometry to one N(19) and one H(37) atom. The C(55)-N(19) bond length is 1.35 Å. The C(55)-H(37) bond length is 0.95 Å. In the thirty-fourth C site, C(59) is bonded in a distorted bent 120 degrees geometry to one N(19) and one H(40) atom. The C(59)-N(19) bond length is 1.34 Å. The C(59)-H(40) bond length is 0.95 Å. In the thirty-fifth C site, C(78) is bonded in a distorted bent 120 degrees geometry to one N(26) and one H(52) atom. The C(78)-N(26) bond length is 1.34 Å. The C(78)-H(52) bond length is 0.95 Å. In the thirty-sixth C site, C(82) is bonded in a distorted bent 120 degrees geometry to one N(26) and one H(55) atom. The C(82)-N(26) bond length is 1.33 Å. The C(82)-H(55) bond length is 0.95 Å. In the thirty-seventh C site, C(91) is bonded in a distorted bent 120 degrees geometry to one N(31) and one H(60) atom. The C(91)-N(31) bond length is 1.35 Å. The C(91)-H(60) bond length is 0.95 Å. In the thirty-eighth C site, C(92) is bonded in a distorted single-bond geometry to one C(93) and one H(61) atom. The C(92)-C(93) bond length is 1.38 Å. The C(92)-H(61) bond length is 0.95 Å. In the thirty-ninth C site, C(93) is bonded in a trigonal planar geometry to one C(106), one C(92), and one C(94) atom. The C(93)-C(106) bond length is 1.49 Å. The C(93)-C(94) bond length is 1.38 Å. In the fortieth C site, C(94) is bonded in a distorted trigonal planar geometry to one C(93), one C(95), and one H(62) atom. The C(94)-C(95) bond length is 1.39 Å. The C(94)-H(62) bond length is 0.95 Å. In the forty-first C site, C(95) is bonded in a distorted bent 120 degrees geometry to one C(94), one N(31), and one H(63) atom. The C(95)-N(31) bond length is 1.32 Å. The C(95)-H(63) bond length is 0.95 Å. In the forty-second C site, C(96) is bonded in a distorted bent 120 degrees geometry to one C(97), one N(32), and one H(64) atom. The C(96)-C(97) bond length is 1.38 Å. The C(96)-N(32) bond length is 1.32 Å. The C(96)-H(64) bond length is 0.95 Å. In the forty-third C site, C(97) is bonded in a distorted trigonal planar geometry to one C(96), one C(98), and one H(65) atom. The C(97)-C(98) bond length is 1.36 Å. The C(97)-H(65) bond length is 0.95 Å. In the forty-fourth C site, C(98) is bonded in a trigonal planar geometry to one C(107), one C(97), and one C(99) atom. The C(98)-C(107) bond length is 1.50 Å. The C(98)-C(99) bond length is 1.35 Å. In the forty-fifth C site, C(99) is bonded in a distorted trigonal planar geometry to one C(100), one C(98), and one H(66) atom. The C(99)-C(100) bond length is 1.38 Å. The C(99)-H(66) bond length is 0.95 Å. In the forty-sixth C site, C(100) is bonded in a distorted bent 120 degrees geometry to one C(99), one N(32), and one H(67) atom. The C(100)-N(32) bond length is 1.32 Å. The C(100)-H(67) bond length is 0.95 Å. In the forty-seventh C site, C(101) is bonded in a distorted bent 120 degrees geometry to one C(102), one N(33), and one H(68) atom. The C(101)-C(102) bond length is 1.39 Å. The C(101)-N(33) bond length is 1.33 Å. The C(101)-H(68) bond length is 0.95 Å. In the forty-eighth C site, C(102) is bonded in a distorted trigonal planar geometry to one C(101), one C(103), and one H(69) atom. The C(102)-C(103) bond length is 1.37 Å. The C(102)-H(69) bond length is 0.95 Å. In the forty-ninth C site, C(103) is bonded in a trigonal planar geometry to one C(102), one C(104), and one C(108) atom. The C(103)-C(104) bond length is 1.39 Å. The C(103)-C(108) bond length is 1.48 Å. In the fiftieth C site, C(104) is bonded in a distorted single-bond geometry to one C(103) and one H(70) atom. The C(104)-H(70) bond length is 0.95 Å. In the fifty-first C site, C(105) is bonded in a distorted bent 120 degrees geometry to one N(33) and one H(71) atom. The C(105)-N(33) bond length is 1.32 Å. The C(105)-H(71) bond length is 0.95 Å. In the fifty-second C site, C(106) is bonded in a distorted trigonal planar geometry to one C(93), one N(34), and one N(36) atom. The C(106)-N(34) bond length is 1.35 Å. The C(106)-N(36) bond length is 1.33 Å. In the fifty-third C site, C(107) is bonded in a trigonal planar geometry to one C(98), one N(34), and one N(35) atom. The C(107)-N(34) bond length is 1.35 Å. The C(107)-N(35) bond length is 1.33 Å. In the fifty-fourth C site, C(108) is bonded in a distorted trigonal planar geometry to one C(103), one N(35), and one N(36) atom. The C(108)-N(35) bond length is 1.33 Å. The C(108)-N(36) bond length is 1.34 Å. In the fifty-fifth C site, C(110) is bonded in a distorted single-bond geometry to one C(111) and one H(73) atom. The C(110)-C(111) bond length is 1.38 Å. The C(110)-H(73) bond length is 0.95 Å. In the fifty-sixth C site, C(111) is bonded in a trigonal planar geometry to one C(110), one C(112), and one C(124) atom. The C(111)-C(112) bond length is 1.39 Å. The C(111)-C(124) bond length is 1.48 Å. In the fifty-seventh C site, C(112) is bonded in a distorted single-bond geometry to one C(111) and one H(74) atom. The C(112)-H(74) bond length is 0.95 Å. In the fifty-eighth C site, C(114) is bonded in a distorted bent 120 degrees geometry to one N(38) and one H(76) atom. The C(114)-N(38) bond length is 1.34 Å. The C(114)-H(76) bond length is 0.95 Å. In the fifty-ninth C site, C(115) is bonded in a single-bond geometry to one C(116) and one H(77) atom. The C(115)-C(116) bond length is 1.38 Å. The C(115)-H(77) bond length is 0.95 Å. In the sixtieth C site, C(116) is bonded in a trigonal planar geometry to one C(115), one C(117), and one C(125) atom. The C(116)-C(117) bond length is 1.38 Å. The C(116)-C(125) bond length is 1.49 Å. In the sixty-first C site, C(117) is bonded in a distorted trigonal planar geometry to one C(116), one C(118), and one H(78) atom. The C(117)-C(118) bond length is 1.39 Å. The C(117)-H(78) bond length is 0.95 Å. In the sixty-second C site, C(118) is bonded in a distorted bent 120 degrees geometry to one C(117), one N(38), and one H(79) atom. The C(118)-N(38) bond length is 1.34 Å. The C(118)-H(79) bond length is 0.95 Å. In the sixty-third C site, C(119) is bonded in a distorted bent 120 degrees geometry to one N(39) and one H(80) atom. The C(119)-N(39) bond length is 1.33 Å. The C(119)-H(80) bond length is 0.95 Å. In the sixty-fourth C site, C(120) is bonded in a distorted single-bond geometry to one C(121) and one H(81) atom. The C(120)-C(121) bond length is 1.38 Å. The C(120)-H(81) bond length is 0.95 Å. In the sixty-fifth C site, C(121) is bonded in a trigonal planar geometry to one C(120), one C(122), and one C(126) atom. The C(121)-C(122) bond length is 1.39 Å. The C(121)-C(126) bond length is 1.48 Å. In the sixty-sixth C site, C(122) is bonded in a distorted trigonal planar geometry to one C(121), one C(123), and one H(82) atom. The C(122)-C(123) bond length is 1.37 Å. The C(122)-H(82) bond length is 0.95 Å. In the sixty-seventh C site, C(123) is bonded in a distorted bent 120 degrees geometry to one C(122), one N(39), and one H(83) atom. The C(123)-N(39) bond length is 1.34 Å. The C(123)-H(83) bond length is 0.95 Å. In the sixty-eighth C site, C(124) is bonded in a distorted trigonal planar geometry to one C(111), one N(40), and one N(42) atom. The C(124)-N(40) bond length is 1.34 Å. The C(124)-N(42) bond length is 1.33 Å. In the sixty-ninth C site, C(125) is bonded in a distorted trigonal planar geometry to one C(116), one N(40), and one N(41) atom. The C(125)-N(40) bond length is 1.33 Å. The C(125)-N(41) bond length is 1.33 Å. In the seventieth C site, C(126) is bonded in a distorted trigonal planar geometry to one C(121), one N(41), and one N(42) atom. The C(126)-N(41) bond length is 1.34 Å. The C(126)-N(42) bond length is 1.32 Å. In the seventy-first C site, C(127) is bonded in a distorted trigonal planar geometry to one C(128), one N(43), and one H(84) atom. The C(127)-C(128) bond length is 1.38 Å. The C(127)-N(43) bond length is 1.33 Å. The C(127)-H(84) bond length is 0.95 Å. In the seventy-second C site, C(128) is bonded in a single-bond geometry to one C(127), one C(129), and one H(85) atom. The C(128)-C(129) bond length is 1.38 Å. The C(128)-H(85) bond length is 0.95 Å. In the seventy-third C site, C(129) is bonded in a trigonal planar geometry to one C(128), one C(130), and one C(142) atom. The C(129)-C(130) bond length is 1.39 Å. The C(129)-C(142) bond length is 1.48 Å. In the seventy-fourth C site, C(130) is bonded in a distorted single-bond geometry to one C(129) and one H(86) atom. The C(130)-H(86) bond length is 0.95 Å. In the seventy-fifth C site, C(131) is bonded in a distorted bent 120 degrees geometry to one N(43) and one H(87) atom. The C(131)-N(43) bond length is 1.34 Å. The C(131)-H(87) bond length is 0.95 Å. In the seventy-sixth C site, C(132) is bonded in a distorted trigonal planar geometry to one C(133), one N(44), and one H(88) atom. The C(132)-C(133) bond length is 1.39 Å. The C(132)-N(44) bond length is 1.35 Å. The C(132)-H(88) bond length is 0.95 Å. In the seventy-seventh C site, C(133) is bonded in a single-bond geometry to one C(132), one C(134), and one H(89) atom. The C(133)-C(134) bond length is 1.39 Å. The C(133)-H(89) bond length is 0.95 Å. In the seventy-eighth C site, C(134) is bonded in a trigonal planar geometry to one C(133), one C(135), and one C(143) atom. The C(134)-C(135) bond length is 1.40 Å. The C(134)-C(143) bond length is 1.49 Å. In the seventy-ninth C site, C(135) is bonded in a distorted single-bond geometry to one C(134), one C(136), and one H(90) atom. The C(135)-C(136) bond length is 1.38 Å. The C(135)-H(90) bond length is 0.95 Å. In the eightieth C site, C(136) is bonded in a distorted bent 120 degrees geometry to one C(135), one N(44), and one H(91) atom. The C(136)-N(44) bond length is 1.34 Å. The C(136)-H(91) bond length is 0.95 Å. In the eighty-first C site, C(137) is bonded in a distorted bent 120 degrees geometry to one C(138), one N(45), and one H(92) atom. The C(137)-C(138) bond length is 1.38 Å. The C(137)-N(45) bond length is 1.33 Å. The C(137)-H(92) bond length is 0.95 Å. In the eighty-second C site, C(138) is bonded in a distorted trigonal planar geometry to one C(137), one C(139), and one H(93) atom. The C(138)-C(139) bond length is 1.40 Å. The C(138)-H(93) bond length is 0.95 Å. In the eighty-third C site, C(139) is bonded in a trigonal planar geometry to one C(138), one C(140), and one C(144) atom. The C(139)-C(140) bond length is 1.38 Å. The C(139)-C(144) bond length is 1.48 Å. In the eighty-fourth C site, C(140) is bonded in a distorted trigonal planar geometry to one C(139), one C(141), and one H(94) atom. The C(140)-C(141) bond length is 1.39 Å. The C(140)-H(94) bond length is 0.95 Å. In the eighty-fifth C site, C(141) is bonded in a distorted bent 120 degrees geometry to one C(140), one N(45), and one H(95) atom. The C(141)-N(45) bond length is 1.33 Å. The C(141)-H(95) bond length is 0.95 Å. In the eighty-sixth C site, C(142) is bonded in a distorted trigonal planar geometry to one C(129), one N(46), and one N(48) atom. The C(142)-N(46) bond length is 1.34 Å. The C(142)-N(48) bond length is 1.34 Å. In the eighty-seventh C site, C(143) is bonded in a distorted trigonal planar geometry to one C(134), one N(46), and one N(47) atom. The C(143)-N(46) bond length is 1.34 Å. The C(143)-N(47) bond length is 1.34 Å. In the eighty-eighth C site, C(144) is bonded in a distorted trigonal planar geometry to one C(139), one N(47), and one N(48) atom. The C(144)-N(47) bond length is 1.34 Å. The C(144)-N(48) bond length is 1.34 Å. There are twenty-nine 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(2), one C(10), and one C(6) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(16) and one C(17) atom. In the fourth N site, N(5) is bonded in a bent 120 degrees geometry to one C(17) and one C(18) atom. In the fifth N site, N(6) is bonded in a bent 120 degrees geometry to one C(16) and one C(18) atom. In the sixth N site, N(14) is bonded in a trigonal planar geometry to one Zn(6), one C(42), and one C(46) atom. In the seventh N site, N(15) is bonded in a trigonal planar geometry to one Zn(12), one C(47), and one C(51) atom. In the eighth N site, N(16) is bonded in a bent 120 degrees geometry to one C(52) and one C(53) atom. In the ninth N site, N(17) is bonded in a bent 120 degrees geometry to one C(53) and one C(54) atom. In the tenth N site, N(18) is bonded in a bent 120 degrees geometry to one C(52) and one C(54) atom. In the eleventh N site, N(19) is bonded in a trigonal planar geometry to one Zn(6), one C(55), and one C(59) atom. In the twelfth N site, N(26) is bonded in a trigonal planar geometry to one Zn(9), one C(78), and one C(82) atom. In the thirteenth N site, N(31) is bonded in a trigonal planar geometry to one Zn(9), one C(91), and one C(95) atom. In the fourteenth N site, N(32) is bonded in a trigonal planar geometry to one Zn(11), one C(100), and one C(96) atom. In the fifteenth N site, N(33) is bonded in a trigonal planar geometry to one Zn(2), one C(101), and one C(105) atom. In the sixteenth N site, N(34) is bonded in a bent 120 degrees geometry to one C(106) and one C(107) atom. In the seventeenth N site, N(35) is bonded in a bent 120 degrees geometry to one C(107) and one C(108) atom. In the eighteenth N site, N(36) is bonded in a bent 120 degrees geometry to one C(106) and one C(108) atom. In the nineteenth N site, N(38) is bonded in a trigonal planar geometry to one Zn(10), one C(114), and one C(118) atom. In the twentieth N site, N(39) is bonded in a trigonal planar geometry to one Zn(11), one C(119), and one C(123) atom. In the twenty-first N site, N(40) is bonded in a bent 120 degrees geometry to one C(124) and one C(125) atom. In the twenty-second N site, N(41) is bonded in a bent 120 degrees geometry to one C(125) and one C(126) atom. In the twenty-third N site, N(42) is bonded in a bent 120 degrees geometry to one C(124) and one C(126) atom. In the twenty-fourth N site, N(43) is bonded in a trigonal planar geometry to one Zn(10), one C(127), and one C(131) atom. In the twenty-fifth N site, N(44) is bonded in a trigonal planar geometry to one Zn(12), one C(132), and one C(136) atom. In the twenty-sixth N site, N(45) is bonded in a trigonal planar geometry to one Zn(1), one C(137), and one C(141) atom. In the twenty-seventh N site, N(46) is bonded in a bent 120 degrees geometry to one C(142) and one C(143) atom. In the twenty-eighth N site, N(47) is bonded in a bent 120 degrees geometry to one C(143) and one C(144) atom. In the twenty-ninth N site, N(48) is bonded in a bent 120 degrees geometry to one C(142) and one C(144) atom. There are fifty-eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(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 the eleventh H site, H(26) is bonded in a single-bond geometry to one C(38) atom. In the twelfth H site, H(27) is bonded in a single-bond geometry to one C(40) atom. In the thirteenth H site, H(33) is bonded in a single-bond geometry to one C(47) atom. In the fourteenth H site, H(34) is bonded in a single-bond geometry to one C(48) atom. In the fifteenth H site, H(35) is bonded in a single-bond geometry to one C(50) atom. In the sixteenth H site, H(36) is bonded in a single-bond geometry to one C(51) atom. In the seventeenth H site, H(30) is bonded in a single-bond geometry to one C(43) atom. In the eighteenth H site, H(31) is bonded in a single-bond geometry to one C(45) atom. In the nineteenth H site, H(32) is bonded in a single-bond geometry to one C(46) atom. In the twentieth H site, H(37) is bonded in a single-bond geometry to one C(55) atom. In the twenty-first H site, H(40) is bonded in a single-bond geometry to one C(59) atom. In the twenty-second H site, H(61) is bonded in a single-bond geometry to one C(92) atom. In the twenty-third H site, H(64) is bonded in a single-bond geometry to one C(96) atom. In the twenty-fourth H site, H(65) is bonded in a single-bond geometry to one C(97) atom. In the twenty-fifth H site, H(66) is bonded in a single-bond geometry to one C(99) atom. In the twenty-sixth H site, H(67) is bonded in a single-bond geometry to one C(100) atom. In the twenty-seventh H site, H(62) is bonded in a single-bond geometry to one C(94) atom. In the twenty-eighth H site, H(69) is bonded in a single-bond geometry to one C(102) atom. In the twenty-ninth H site, H(70) is bonded in a single-bond geometry to one C(104) atom. In the thirtieth H site, H(68) is bonded in a single-bond geometry to one C(101) atom. In the thirty-first H site, H(63) is bonded in a single-bond geometry to one C(95) atom. In the thirty-second H site, H(73) is bonded in a single-bond geometry to one C(110) atom. In the thirty-third H site, H(74) is bonded in a single-bond geometry to one C(112) atom. In the thirty-fourth H site, H(71) is bonded in a single-bond geometry to one C(105) atom. In the thirty-fifth H site, H(76) is bonded in a single-bond geometry to one C(114) atom. In the thirty-sixth H site, H(77) is bonded in a single-bond geometry to one C(115) atom. In the thirty-seventh H site, H(78) is bonded in a single-bond geometry to one C(117) atom. In the thirty-eighth H site, H(79) is bonded in a single-bond geometry to one C(118) atom. In the thirty-ninth H site, H(80) is bonded in a single-bond geometry to one C(119) atom. In the fortieth H site, H(81) is bonded in a single-bond geometry to one C(120) atom. In the forty-first H site, H(82) is bonded in a single-bond geometry to one C(122) atom. In the forty-second H site, H(83) is bonded in a single-bond geometry to one C(123) atom. In the forty-third H site, H(84) is bonded in a single-bond geometry to one C(127) atom. In the forty-fourth H site, H(85) is bonded in a single-bond geometry to one C(128) atom. In the forty-fifth H site, H(86) is bonded in a single-bond geometry to one C(130) atom. In the forty-sixth H site, H(87) is bonded in a single-bond geometry to one C(131) atom. In the forty-seventh H site, H(88) is bonded in a single-bond geometry to one C(132) atom. In the forty-eighth H site, H(89) is bonded in a single-bond geometry to one C(133) atom. In the forty-ninth H site, H(90) is bonded in a single-bond geometry to one C(135) atom. In the fiftieth H site, H(91) is bonded in a single-bond geometry to one C(136) atom. In the fifty-first H site, H(92) is bonded in a single-bond geometry to one C(137) atom. In the fifty-second H site, H(93) is bonded in a single-bond geometry to one C(138) atom. In the fifty-third H site, H(94) is bonded in a single-bond geometry to one C(140) atom. In the fifty-fourth H site, H(95) is bonded in a single-bond geometry to one C(141) atom. In the fifty-fifth H site, H(29) is bonded in a single-bond geometry to one C(42) atom. In the fifty-sixth H site, H(52) is bonded in a single-bond geometry to one C(78) atom. In the fifty-seventh H site, H(55) is bonded in a single-bond geometry to one C(82) atom. In the fifty-eighth H site, H(60) is bonded in a single-bond geometry to one C(91) atom. There are fourteen inequivalent I sites. In the first I site, I(11) is bonded in a single-bond geometry to one Zn(6) atom. In the second I site, I(12) is bonded in a single-bond geometry to one Zn(6) atom. In the third I site, I(17) is bonded in a single-bond geometry to one Zn(9) atom. In the fourth I site, I(18) is bonded in a single-bond geometry to one Zn(9) atom. In the fifth I site, I(19) is bonded in a single-bond geometry to one Zn(10) atom. In the sixth I site, I(20) is bonded in a single-bond geometry to one Zn(10) atom. In the seventh I site, I(23) is bonded in a single-bond geometry to one Zn(12) atom. In the eighth I site, I(24) is bonded in a single-bond geometry to one Zn(12) atom. In the ninth I site, I(21) is bonded in a single-bond geometry to one Zn(11) atom. In the tenth I site, I(22) is bonded in a single-bond geometry to one Zn(11) atom. In the eleventh I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the twelfth I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. In the thirteenth I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the fourteenth I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. In each ZnC16N5H10I2 cluster, Zn(5) is bonded in a distorted tetrahedral geometry to one N(27), one N(9), one I(10), and one I(9) atom. The Zn(5)-N(27) bond length is 2.08 Å. The Zn(5)-N(9) bond length is 2.07 Å. The Zn(5)-I(10) bond length is 2.54 Å. The Zn(5)-I(9) bond length is 2.55 Å. There are sixteen inequivalent C sites. In the first C site, C(74) is bonded in a distorted single-bond geometry to one C(75) and one H(49,50) atom. The C(74)-C(75) bond length is 1.38 Å. The C(74)-H(49,50) bond length is 0.95 Å. In the second C site, C(75) is bonded in a trigonal planar geometry to one C(74), one C(76), and one C(88) atom. The C(75)-C(76) bond length is 1.38 Å. The C(75)-C(88) bond length is 1.48 Å. In the third C site, C(76) is bonded in a distorted single-bond geometry to one C(75) and one H(49,50) atom. The C(76)-H(49,50) bond length is 0.95 Å. In the fourth C site, C(79) is bonded in a distorted single-bond geometry to one C(80) and one H(53) atom. The C(79)-C(80) bond length is 1.39 Å. The C(79)-H(53) bond length is 0.95 Å. In the fifth C site, C(80) is bonded in a trigonal planar geometry to one C(79), one C(81), and one C(89) atom. The C(80)-C(81) bond length is 1.39 Å. The C(80)-C(89) bond length is 1.49 Å. In the sixth C site, C(81) is bonded in a distorted single-bond geometry to one C(80) and one H(54) atom. The C(81)-H(54) bond length is 0.95 Å. In the seventh C site, C(83) is bonded in a distorted bent 120 degrees geometry to one N(27) and one H(56) atom. The C(83)-N(27) bond length is 1.35 Å. The C(83)-H(56) bond length is 0.95 Å. In the eighth C site, C(84) is bonded in a distorted single-bond geometry to one C(85) and one H(57) atom. The C(84)-C(85) bond length is 1.39 Å. The C(84)-H(57) bond length is 0.95 Å. In the ninth C site, C(85) is bonded in a trigonal planar geometry to one C(84), one C(86), and one C(90) atom. The C(85)-C(86) bond length is 1.40 Å. The C(85)-C(90) bond length is 1.48 Å. In the tenth C site, C(86) is bonded in a distorted trigonal planar geometry to one C(85), one C(87), and one H(58) atom. The C(86)-C(87) bond length is 1.39 Å. The C(86)-H(58) bond length is 0.95 Å. In the eleventh C site, C(87) is bonded in a distorted bent 120 degrees geometry to one C(86), one N(27), and one H(59) atom. The C(87)-N(27) bond length is 1.34 Å. The C(87)-H(59) bond length is 0.95 Å. In the twelfth C site, C(90) is bonded in a distorted bent 120 degrees geometry to one C(85), one N(29), and one N(30) atom. The C(90)-N(29) bond length is 1.33 Å. The C(90)-N(30) bond length is 1.34 Å. In the thirteenth C site, C(88) is bonded in a distorted bent 120 degrees geometry to one C(75), one N(28), and one N(30) atom. The C(88)-N(28) bond length is 1.32 Å. The C(88)-N(30) bond length is 1.34 Å. In the fourteenth C site, C(89) is bonded in a distorted trigonal planar geometry to one C(80), one N(28), and one N(29) atom. The C(89)-N(28) bond length is 1.32 Å. The C(89)-N(29) bond length is 1.34 Å. In the fifteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(29)-N(9) bond length is 1.35 Å. The C(29)-H(21) bond length is 0.95 Å. In the sixteenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(24) atom. The C(33)-N(9) bond length is 1.33 Å. The C(33)-H(24) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(9) is bonded in a trigonal planar geometry to one Zn(5), one C(29), and one C(33) atom. In the second N site, N(27) is bonded in a trigonal planar geometry to one Zn(5), one C(83), and one C(87) atom. In the third N site, N(28) is bonded in a bent 120 degrees geometry to one C(88) and one C(89) atom. In the fourth N site, N(29) is bonded in a bent 120 degrees geometry to one C(89) and one C(90) atom. In the fifth N site, N(30) is bonded in a bent 120 degrees geometry to one C(88) and one C(90) atom. There are nine inequivalent H sites. In the first H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the second H site, H(24) is bonded in a single-bond geometry to one C(33) atom. In the third H site, H(49,50) is bonded in a single-bond geometry to one C(74) atom. In the fourth H site, H(53) is bonded in a single-bond geometry to one C(79) atom. In the fifth H site, H(54) is bonded in a single-bond geometry to one C(81) atom. In the sixth H site, H(56) is bonded in a single-bond geometry to one C(83) atom. In the seventh H site, H(57) is bonded in a single-bond geometry to one C(84) atom. In the eighth H site, H(58) is bonded in a single-bond geometry to one C(86) atom. In the ninth H site, H(59) is bonded in a single-bond geometry to one C(87) atom. There are two inequivalent I sites. In the first I site, I(9) is bonded in a single-bond geometry to one Zn(5) atom. In the second I site, I(10) is bonded in a single-bond geometry to one Zn(5) atom. In each ZnC16N5H9I2 cluster, Zn(8) is bonded in a tetrahedral geometry to one N(21), one N(25), one I(15), and one I(16) atom. The Zn(8)-N(21) bond length is 2.07 Å. The Zn(8)-N(25) bond length is 2.06 Å. The Zn(8)-I(15) bond length is 2.56 Å. The Zn(8)-I(16) bond length is 2.55 Å. There are sixteen inequivalent C sites. In the first C site, C(56) is bonded in a single-bond geometry to one C(57) and one H(38) atom. The C(56)-C(57) bond length is 1.40 Å. The C(56)-H(38) bond length is 0.95 Å. In the second C site, C(57) is bonded in a trigonal planar geometry to one C(56), one C(58), and one C(70) atom. The C(57)-C(58) bond length is 1.39 Å. The C(57)-C(70) bond length is 1.48 Å. In the third C site, C(58) is bonded in a distorted single-bond geometry to one C(57) and one H(39) atom. The C(58)-H(39) bond length is 0.95 Å. In the fourth C site, C(61) is bonded in a distorted single-bond geometry to one C(62) and one H(42) atom. The C(61)-C(62) bond length is 1.40 Å. The C(61)-H(42) bond length is 0.95 Å. In the fifth C site, C(62) is bonded in a trigonal planar geometry to one C(61), one C(63), and one C(71) atom. The C(62)-C(63) bond length is 1.38 Å. The C(62)-C(71) bond length is 1.48 Å. In the sixth C site, C(63) is bonded in a single-bond geometry to one C(62) and one H(43) atom. The C(63)-H(43) bond length is 0.95 Å. In the seventh C site, C(65) is bonded in a distorted bent 120 degrees geometry to one C(66), one N(21), and one H(45) atom. The C(65)-C(66) bond length is 1.38 Å. The C(65)-N(21) bond length is 1.34 Å. The C(65)-H(45) bond length is 0.95 Å. In the eighth C site, C(66) is bonded in a distorted trigonal planar geometry to one C(65), one C(67), and one H(46) atom. The C(66)-C(67) bond length is 1.38 Å. The C(66)-H(46) bond length is 0.95 Å. In the ninth C site, C(67) is bonded in a trigonal planar geometry to one C(66), one C(68), and one C(72) atom. The C(67)-C(68) bond length is 1.39 Å. The C(67)-C(72) bond length is 1.48 Å. In the tenth C site, C(68) is bonded in a distorted single-bond geometry to one C(67), one C(69), and one H(47) atom. The C(68)-C(69) bond length is 1.39 Å. The C(68)-H(47) bond length is 0.95 Å. In the eleventh C site, C(69) is bonded in a distorted bent 120 degrees geometry to one C(68) and one N(21) atom. The C(69)-N(21) bond length is 1.34 Å. In the twelfth C site, C(70) is bonded in a distorted trigonal planar geometry to one C(57), one N(22), and one N(24) atom. The C(70)-N(22) bond length is 1.33 Å. The C(70)-N(24) bond length is 1.33 Å. In the thirteenth C site, C(71) is bonded in a distorted trigonal planar geometry to one C(62), one N(22), and one N(23) atom. The C(71)-N(22) bond length is 1.34 Å. The C(71)-N(23) bond length is 1.33 Å. In the fourteenth C site, C(72) is bonded in a distorted trigonal planar geometry to one C(67), one N(23), and one N(24) atom. The C(72)-N(23) bond length is 1.34 Å. The C(72)-N(24) bond length is 1.34 Å. In the fifteenth C site, C(73) is bonded in a distorted bent 120 degrees geometry to one N(25) and one H(48) atom. The C(73)-N(25) bond length is 1.34 Å. The C(73)-H(48) bond length is 0.95 Å. In the sixteenth C site, C(77) is bonded in a distorted bent 120 degrees geometry to one N(25) and one H(51) atom. The C(77)-N(25) bond length is 1.34 Å. The C(77)-H(51) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(21) is bonded in a trigonal planar geometry to one Zn(8), one C(65), and one C(69) atom. In the second N site, N(22) is bonded in a bent 120 degrees geometry to one C(70) and one C(71) atom. In the third N site, N(23) is bonded in a bent 120 degrees geometry to one C(71) and one C(72) atom. In the fourth N site, N(24) is bonded in a bent 120 degrees geometry to one C(70) and one C(72) atom. In the fifth N site, N(25) is bonded in a trigonal planar geometry to one Zn(8), one C(73), and one C(77) atom. There are nine inequivalent H sites. In the first H site, H(38) is bonded in a single-bond geometry to one C(56) atom. In the second H site, H(39) is bonded in a single-bond geometry to one C(58) atom. In the third H site, H(42) is bonded in a single-bond geometry to one C(61) atom. In the fourth H site, H(43) is bonded in a single-bond geometry to one C(63) atom. In the fifth H site, H(45) is bonded in a single-bond geometry to one C(65) atom. In the sixth H site, H(46) is bonded in a single-bond geometry to one C(66) atom. In the seventh H site, H(47) is bonded in a single-bond geometry to one C(68) atom. In the eighth H site, H(48) is bonded in a single-bond geometry to one C(73) atom. In the ninth H site, H(51) is bonded in a single-bond geometry to one C(77) atom. There are two inequivalent I sites. In the first I site, I(15) is bonded in a single-bond geometry to one Zn(8) atom. In the second I site, I(16) is bonded in a single-bond geometry to one Zn(8) atom. In each ZnC4H4(NI)2 cluster, Zn(7) is bonded in a distorted tetrahedral geometry to one N(20), one N(37), one I(13), and one I(14) atom. The Zn(7)-N(20) bond length is 2.07 Å. The Zn(7)-N(37) bond length is 2.07 Å. The Zn(7)-I(13) bond length is 2.52 Å. The Zn(7)-I(14) bond length is 2.55 Å. There are four inequivalent C sites. In the first C site, C(109) is bonded in a distorted bent 120 degrees geometry to one N(37) and one H(72) atom. The C(109)-N(37) bond length is 1.34 Å. The C(109)-H(72) bond length is 0.95 Å. In the second C site, C(113) is bonded in a distorted bent 120 degrees geometry to one N(37) and one H(75) atom. The C(113)-N(37) bond length is 1.34 Å. The C(113)-H(75) bond length is 0.95 Å. In the third C site, C(60) is bonded in a distorted bent 120 degrees geometry to one N(20) and one H(41) atom. The C(60)-N(20) bond length is 1.34 Å. The C(60)-H(41) bond length is 0.95 Å. In the fourth C site, C(64) is bonded in a distorted bent 120 degrees geometry to one N(20) and one H(44) atom. The C(64)-N(20) bond length is 1.34 Å. The C(64)-H(44) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(37) is bonded in a trigonal planar geometry to one Zn(7), one C(109), and one C(113) atom. In the second N site, N(20) is bonded in a trigonal planar geometry to one Zn(7), one C(60), and one C(64) atom. There are four inequivalent H sites. In the first H site, H(41) is bonded in a single-bond geometry to one C(60) atom. In the second H site, H(75) is bonded in a single-bond geometry to one C(113) atom. In the third H site, H(44) is bonded in a single-bond geometry to one C(64) atom. In the fourth H site, H(72) is bonded in a single-bond geometry to one C(109) atom. There are two inequivalent I sites. In the first I site, I(13) is bonded in a single-bond geometry to one Zn(7) atom. In the second I site, I(14) is bonded in a single-bond geometry to one Zn(7) atom. Linkers: 14 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1 ,2 N1=[C]C=C(C=C1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 10.28 A, density 1.28 g/cm3, surface area 3282.00 m2/g, accessible volume 0.45 cm3/g

DOYHOQ_clean

ZnH4(C2O)6 crystallizes in the triclinic P-1 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted tetrahedral geometry to one O(1), one O(13), one O(5), and one O(6) atom. The Zn(1)-O(1) bond length is 2.00 Å. The Zn(1)-O(13) bond length is 1.99 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 tetrahedral geometry to one O(14), one O(2), one O(3), and one O(4) atom. The Zn(2)-O(14) bond length is 1.95 Å. The Zn(2)-O(2) bond length is 1.92 Å. The Zn(2)-O(3) bond length is 1.96 Å. The Zn(2)-O(4) bond length is 1.92 Å. In the third Zn site, Zn(3) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(12), and one O(7) atom. The Zn(3)-O(10) bond length is 1.97 Å. The Zn(3)-O(12) bond length is 1.94 Å. The Zn(3)-O(7) bond length is 1.96 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(16), one C(5), and one C(8) atom. The C(1)-C(16) bond length is 1.50 Å. The C(1)-C(5) bond length is 1.39 Å. The C(1)-C(8) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(1) atom. The C(2)-C(12) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.39 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(11), one C(19), and one C(7) atom. The C(3)-C(11) bond length is 1.50 Å. The C(3)-C(19) bond length is 1.41 Å. The C(3)-C(7) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(24), and one C(5) atom. The C(4)-C(24) bond length is 1.41 Å. The C(4)-C(5) bond length is 1.48 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(4) atom. The C(5)-C(13) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(18), and one C(7) atom. The C(6)-C(10) bond length is 1.51 Å. The C(6)-C(18) bond length is 1.38 Å. The C(6)-C(7) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(1), one C(10), and one H(3) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-H(3) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(27) atom. The C(9)-C(20) bond length is 1.39 Å. The C(9)-C(24) bond length is 1.40 Å. The C(9)-C(27) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(14), one C(6), and one C(8) atom. The C(10)-C(14) bond length is 1.42 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(6) atom. The C(11)-O(3) bond length is 1.26 Å. The C(11)-O(6) bond length is 1.25 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(2), one C(20), and one C(22) atom. The C(12)-C(20) bond length is 1.36 Å. The C(12)-C(22) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(5), and one H(4) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(4) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(17) atom. The C(14)-C(17) bond length is 1.47 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(13), and one O(14) atom. The C(15)-C(23) bond length is 1.50 Å. The C(15)-O(13) bond length is 1.27 Å. The C(15)-O(14) 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(1), one O(1), and one O(2) atom. The C(16)-O(1) bond length is 1.25 Å. The C(16)-O(2) bond length is 1.28 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(11), and one O(7) atom. The C(17)-O(11) bond length is 1.25 Å. The C(17)-O(7) bond length is 1.28 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(21), one C(6), and one H(5) atom. The C(18)-C(21) bond length is 1.39 Å. The C(18)-H(5) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(21), one C(3), and one H(6) atom. The C(19)-C(21) bond length is 1.40 Å. The C(19)-H(6) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one H(7) atom. The C(20)-H(7) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(25) atom. The C(21)-C(25) bond length is 1.49 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(8) atom. The C(22)-O(5) bond length is 1.24 Å. The C(22)-O(8) bond length is 1.26 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(15), one C(28), and one C(32) atom. The C(23)-C(28) bond length is 1.38 Å. The C(23)-C(32) bond length is 1.42 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(4), one C(9), and one H(8) atom. The C(24)-H(8) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(4), and one O(9) atom. The C(25)-O(4) bond length is 1.28 Å. The C(25)-O(9) bond length is 1.21 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(30), one C(35), and one C(36) atom. The C(26)-C(30) bond length is 1.38 Å. The C(26)-C(35) bond length is 1.38 Å. The C(26)-C(36) bond length is 1.54 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(12), and one O(16) atom. The C(27)-O(12) bond length is 1.25 Å. The C(27)-O(16) bond length is 1.24 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(23), one C(29), and one H(9) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(9) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(31), and one C(34) atom. The C(29)-C(31) bond length is 1.38 Å. The C(29)-C(34) bond length is 1.51 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(26), one C(33), and one C(35) atom. The C(30)-C(33) bond length is 1.48 Å. The C(30)-C(35) bond length is 1.39 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(29), one C(33), and one H(10) atom. The C(31)-C(33) bond length is 1.39 Å. The C(31)-H(10) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(23), one C(33), and one H(11) atom. The C(32)-C(33) bond length is 1.41 Å. The C(32)-H(11) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(30), one C(31), and one C(32) atom. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(10), and one O(15) atom. The C(34)-O(10) bond length is 1.28 Å. The C(34)-O(15) bond length is 1.24 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(26), one C(30), and one H(12) atom. The C(35)-H(12) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(17), and one O(18) atom. The C(36)-O(17) bond length is 1.27 Å. The C(36)-O(18) bond length is 1.30 Å. There are twelve 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(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(28) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(31) 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(35) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(16) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(16) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(11) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Zn(2) and one C(25) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Zn(1) and one C(22) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zn(3) and one C(17) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(22) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(25) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(34) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(27) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(15) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(15) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(34) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(36) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)c(-c3c[c][c]c([C]=O)c3)cc2C([O])=O)c1 ,3 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)c(-c3cc(C([O])=O)cc(C([O])=O)c3)cc2C([O])=O)c1 ,4 [O]C(=O)c1cc([C]=O)cc(-c2cc(C([O])=O)c(-c3cc(C([O])=O)cc(C([O])=O)c3)cc2C([O])=O)c1. Metal clusters: 2 O=[C]O[Zn@]12O[C]O[Zn@](O[C]=O)(O[C]O1)O[C]O2 ,2 O=[C]O[Zn](O[C]=O)O[C]=O. The MOF has largest included sphere 6.83 A, density 0.99 g/cm3, surface area 4034.13 m2/g, accessible volume 0.66 cm3/g

XEHSOT_clean

Mg(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 64-66°. 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 2.08 Å. The Mg(1)-O(7) bond length is 2.09 Å. The Mg(1)-O(9) bond length is 2.05 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(8) atom to form edge-sharing MgO6 octahedra. The Mg(2)-O(1) bond length is 2.06 Å. The Mg(2)-O(11) bond length is 2.11 Å. The Mg(2)-O(3) bond length is 2.08 Å. The Mg(2)-O(6) bond length is 2.03 Å. The Mg(2)-O(7) bond length is 2.09 Å. The Mg(2)-O(8) bond length is 2.03 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 64°. Both Mg(3)-O(2) bond lengths are 2.06 Å. Both Mg(3)-O(4) bond lengths are 2.04 Å. Both Mg(3)-O(9) bond lengths are 2.12 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 66°. 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 0.95 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 0.95 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.95 Å. The C(3)-O(5) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.95 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.95 Å. The C(5)-O(10) bond length is 1.23 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 0.95 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 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 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 4.76 A, density 1.41 g/cm3, surface area 3497.74 m2/g, accessible volume 0.33 cm3/g

SARMII_clean

GdH6(C5O2)3(CH)3 crystallizes in the tetragonal I4_1cd space group. The structure consists of ninety-six 02329_fluka molecules inside a GdH6(C5O2)3 framework. In the GdH6(C5O2)3 framework, there are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. The Gd(1)-O(1) bond length is 2.61 Å. The Gd(1)-O(12) bond length is 2.42 Å. The Gd(1)-O(2) bond length is 2.38 Å. The Gd(1)-O(3) bond length is 2.60 Å. The Gd(1)-O(4) bond length is 2.41 Å. The Gd(1)-O(7) bond length is 2.42 Å. The Gd(1)-O(9) bond length is 2.30 Å. In the second Gd site, Gd(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Gd(2)-O(1) bond length is 2.39 Å. The Gd(2)-O(10) bond length is 2.33 Å. The Gd(2)-O(11) bond length is 2.47 Å. The Gd(2)-O(12) bond length is 2.56 Å. The Gd(2)-O(3) bond length is 2.43 Å. The Gd(2)-O(5) bond length is 2.48 Å. The Gd(2)-O(6) bond length is 2.40 Å. The Gd(2)-O(7) bond length is 2.71 Å. The Gd(2)-O(8) bond length is 2.46 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(2) atom. The C(1)-C(10) bond length is 1.41 Å. The C(1)-C(11) bond length is 1.50 Å. The C(1)-C(2) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(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 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(5) atom. The C(4)-C(12) bond length is 1.48 Å. The C(4)-C(5) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.44 Å. The C(5)-C(6) bond length is 1.43 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.43 Å. The C(9)-H(6) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.28 Å. The C(11)-O(2) bond length is 1.23 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.28 Å. The C(12)-O(4) bond length is 1.25 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(22), and one C(23) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(22) bond length is 1.41 Å. The C(13)-C(23) bond length is 1.51 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(8) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(8) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(24) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(24) bond length is 1.51 Å. In the fifteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(22) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(22) bond length is 1.45 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(18)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(12) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-H(12) bond length is 0.93 Å. In the eighteenth C site, C(22) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(21) atom. In the nineteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(23)-O(5) bond length is 1.26 Å. The C(23)-O(6) bond length is 1.28 Å. In the twentieth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(7), and one O(8) atom. The C(24)-O(7) bond length is 1.27 Å. The C(24)-O(8) bond length is 1.25 Å. In the twenty-first C site, C(25) is bonded in a trigonal planar geometry to one C(26), one C(34), and one C(35) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-C(34) bond length is 1.42 Å. The C(25)-C(35) bond length is 1.50 Å. In the twenty-second C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(13) atom. The C(26)-H(13) bond length is 0.93 Å. In the twenty-third C site, C(27) is bonded in a distorted single-bond geometry to one C(28) and one H(14) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(14) bond length is 0.93 Å. In the twenty-fourth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(36) atom. The C(28)-C(29) bond length is 1.42 Å. The C(28)-C(36) bond length is 1.47 Å. In the twenty-fifth 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 1.40 Å. The C(29)-C(34) bond length is 1.41 Å. In the twenty-sixth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(15) atom. The C(30)-H(15) bond length is 0.93 Å. In the twenty-seventh C site, C(33) is bonded in a distorted single-bond geometry to one C(34) and one H(18) atom. The C(33)-C(34) bond length is 1.41 Å. The C(33)-H(18) bond length is 0.93 Å. In the twenty-eighth C site, C(34) is bonded in a trigonal planar geometry to one C(25), one C(29), and one C(33) atom. In the twenty-ninth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(10), and one O(9) atom. The C(35)-O(10) bond length is 1.23 Å. The C(35)-O(9) bond length is 1.26 Å. In the thirtieth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(11), and one O(12) atom. The C(36)-O(11) bond length is 1.24 Å. The C(36)-O(12) bond length is 1.27 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(27) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(30) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(33) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(1), one Gd(2), and one C(11) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Gd(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Gd(1), one Gd(2), and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Gd(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Gd(2) and one C(23) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Gd(2) and one C(23) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Gd(1), one Gd(2), and one C(24) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Gd(2) and one C(24) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(35) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Gd(2) and one C(35) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Gd(2) and one C(36) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Gd(1), one Gd(2), and one C(36) atom. Linkers: 24 [O]C(=O)c1ccc(C([O])=O)c2ccccc12. Metal clusters: 16 [Gd]. The MOF has largest included sphere 4.27 A, density 1.75 g/cm3, surface area 3134.09 m2/g, accessible volume 0.22 cm3/g

LALPIZ_clean

Y(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 Y(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 1.80 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 1.38 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 1.48 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) atom. In the third N site, N(5) is bonded in a distorted single-bond geometry to one C(13) 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 Y(CO2)3 cluster, Y(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 Y(1)-O(1) bond length is 2.36 Å. The Y(1)-O(3) bond length is 2.39 Å. The Y(1)-O(4) bond length is 2.32 Å. The Y(1)-O(5) bond length is 2.53 Å. The Y(1)-O(6) bond length is 2.48 Å. There is one shorter (2.30 Å) and one longer (2.68 Å) Y(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 1.25 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 1.25 Å. The C(12)-O(6) bond length is 1.28 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Y(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Y(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Y(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Y(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Y(1) and one C(12) atom. Linkers: 3 Nn1c(CCc2nnc(SCC([O])=O)n2N)nnc1SCC([O])=O. Metal clusters: 1 [C]1O[Y]234(O1)O[C]O[Y]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 4.79 A, density 1.45 g/cm3, surface area 4125.13 m2/g, accessible volume 0.27 cm3/g

ZOBYOG_clean

ZnC13H5(NO2)2(CH)2 crystallizes in the tetragonal I4_1/a space group. The structure consists of thirty-two 02329_fluka molecules inside a ZnC13H5(NO2)2 framework. In the ZnC13H5(NO2)2 framework, Zn(1) is bonded to one N(1), one N(2), one O(1), and two equivalent O(4) atoms to form distorted edge-sharing ZnN2O3 square pyramids. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-N(2) bond length is 2.06 Å. The Zn(1)-O(1) bond length is 2.24 Å. There is one shorter (2.11 Å) and one longer (2.28 Å) Zn(1)-O(4) bond length. There are thirteen 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 1.30 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one N(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.36 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(2) atom. The C(3)-C(4) bond length is 1.46 Å. The C(3)-N(2) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(5)-C(6) bond length is 1.46 Å. The C(5)-N(1) bond length is 1.35 Å. The C(5)-N(2) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(7) atom. The C(6)-C(11) bond length is 1.37 Å. The C(6)-C(7) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(7)-H(1) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(2) atom. The C(8)-C(9) bond length is 1.36 Å. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(15) bond length is 1.45 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.48 Å. The C(10)-C(12) bond length is 1.36 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(3) atom. The C(11)-H(3) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(15)-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 distorted trigonal planar geometry to one Zn(1), one C(2), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(3), 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(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) 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(7) is bonded in a single-bond geometry to one C(15) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Zn(1) and one C(4) atom. Linkers: 15 [O]C(=O)C1=C(C([O])=O)N=C(c2ccc3ccccc3c2)[N]1 ,1 [O]C(=O)[C]1N=C(c2ccc3ccccc3c2)N=C1C([O])=O. Metal clusters: 16 [Zn]. The MOF has largest included sphere 4.36 A, density 1.32 g/cm3, surface area 4290.95 m2/g, accessible volume 0.26 cm3/g

MITGOL_clean

Er2H3(C5O4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(7) atom. The Er(1)-O(1) bond length is 2.40 Å. The Er(1)-O(11) bond length is 2.36 Å. The Er(1)-O(12) bond length is 2.45 Å. The Er(1)-O(2) bond length is 2.49 Å. The Er(1)-O(5) bond length is 2.22 Å. The Er(1)-O(7) bond length is 2.23 Å. In the second Er site, Er(2) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(4), one O(6), one O(9), and two equivalent O(3) atoms. The Er(2)-O(10) bond length is 2.36 Å. The Er(2)-O(2) bond length is 2.40 Å. The Er(2)-O(4) bond length is 2.63 Å. The Er(2)-O(6) bond length is 2.31 Å. The Er(2)-O(9) bond length is 2.30 Å. There is one shorter (2.39 Å) and one longer (2.44 Å) Er(2)-O(3) bond length. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(4)-C(5) 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 O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.28 Å. The C(5)-O(4) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(6)-C(7) bond length is 1.49 Å. The C(6)-O(5) bond length is 1.25 Å. The C(6)-O(6) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(2) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(8) atom. The C(9)-C(10) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.25 Å. The C(10)-O(8) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(11)-C(12) bond length is 1.52 Å. The C(11)-O(10) bond length is 1.25 Å. The C(11)-O(9) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(14) bond length is 1.40 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(3) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(3) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(15) atom. The C(14)-C(15) bond length is 1.50 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(11), and one O(12) atom. The C(15)-O(11) bond length is 1.28 Å. The C(15)-O(12) bond length is 1.25 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(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Er(1), one Er(2), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Er(2) and one C(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Er(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Er(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Er(2) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Er(2) and one C(11) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Er(2) and one C(11) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Er(1) and one C(15) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Er(1) and one C(15) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 1 O=[C]O[Er]12(O[C]O1)O[C]O[Er]1(O[C]=O)(O[C]O2)O[C]O[Er]2(O[C]=O)(O[C]O[Er]3(O[C]=O)(O[C]O3)O[C]O2)O[C]O1. The MOF has largest included sphere 4.77 A, density 2.20 g/cm3, surface area 2181.52 m2/g, accessible volume 0.15 cm3/g

DEPSEW_clean

GaPO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(12), one O(13), one O(16), 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(4)O4 tetrahedra. The Ga(1)-O(12) bond length is 1.87 Å. The Ga(1)-O(13) bond length is 1.86 Å. The Ga(1)-O(16) bond length is 1.86 Å. The Ga(1)-O(9) bond length is 1.87 Å. In the second Ga site, Ga(2) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form GaO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(4)O4 tetrahedra. The Ga(2)-O(3) bond length is 1.82 Å. The Ga(2)-O(5) bond length is 1.81 Å. The Ga(2)-O(7) bond length is 1.81 Å. The Ga(2)-O(8) bond length is 1.80 Å. In the third Ga site, Ga(3) is bonded to one O(11), one O(15), one O(2), and one O(4) atom to form GaO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. The Ga(3)-O(11) bond length is 1.83 Å. The Ga(3)-O(15) bond length is 1.84 Å. The Ga(3)-O(2) bond length is 1.83 Å. The Ga(3)-O(4) bond length is 1.84 Å. In the fourth Ga site, Ga(4) is bonded to one O(1), one O(10), one O(14), and one O(6) 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(4)-O(1) bond length is 1.85 Å. The Ga(4)-O(10) bond length is 1.85 Å. The Ga(4)-O(14) bond length is 1.85 Å. The Ga(4)-O(6) bond length is 1.83 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra, a cornercorner with one Ga(4)O4 tetrahedra, and corners with two equivalent Ga(2)O4 tetrahedra. The P(1)-O(6) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.52 Å. The P(1)-O(9) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(11), one O(13), one O(14), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra, a cornercorner with one Ga(4)O4 tetrahedra, and corners with two equivalent Ga(3)O4 tetrahedra. The P(2)-O(11) bond length is 1.53 Å. The P(2)-O(13) bond length is 1.51 Å. The P(2)-O(14) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(15), and one O(2) atom to form PO4 tetrahedra that share corners with two equivalent Ga(3)O4 tetrahedra and corners with two equivalent Ga(4)O4 tetrahedra. The P(3)-O(1) bond length is 1.52 Å. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(15) bond length is 1.53 Å. The P(3)-O(2) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(3), and one O(5) 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(4)-O(12) bond length is 1.52 Å. The P(4)-O(16) bond length is 1.52 Å. The P(4)-O(3) bond length is 1.53 Å. The P(4)-O(5) bond length is 1.53 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ga(3) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Ga(4) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(4) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [Ga]. The MOF has largest included sphere 5.83 A, density 2.14 g/cm3, surface area 2262.82 m2/g, accessible volume 0.23 cm3/g

QOTWON_clean

Mn5H2(C4O9)2(CH3)8 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixty-four 02329_fluka molecules inside a Mn5H2(C4O9)2 framework. In the Mn5H2(C4O9)2 framework, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form edge-sharing MnO6 octahedra. The Mn(1)-O(1) bond length is 2.25 Å. The Mn(1)-O(2) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.20 Å. The Mn(1)-O(5) bond length is 2.22 Å. The Mn(1)-O(7) bond length is 2.10 Å. The Mn(1)-O(8) bond length is 2.27 Å. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. The Mn(2)-O(3) bond length is 2.28 Å. The Mn(2)-O(4) bond length is 2.12 Å. The Mn(2)-O(5) bond length is 2.41 Å. The Mn(2)-O(6) bond length is 2.18 Å. There is one shorter (2.08 Å) and one longer (2.09 Å) Mn(2)-O(2) bond length. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form edge-sharing MnO6 octahedra. Both Mn(3)-O(1) bond lengths are 2.20 Å. Both Mn(3)-O(8) bond lengths are 2.22 Å. Both Mn(3)-O(9) bond lengths are 2.18 Å. There are four inequivalent C sites. In the first C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(6) atom. The C(8)-O(1) bond length is 1.29 Å. The C(8)-O(6) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(9) atom. The C(3)-O(7) bond length is 1.25 Å. The C(3)-O(9) bond length is 1.26 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(8) atom. The C(5)-O(5) bond length is 1.26 Å. The C(5)-O(8) bond length is 1.28 Å. H(10) is bonded in a single-bond geometry to one O(2) atom. The H(10)-O(2) bond length is 0.85 Å. There are nine inequivalent O sites. In the first O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the second O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one C(5) atom. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(8) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1), two equivalent Mn(2), and one H(10) atom. In the fifth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(3) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(2) atom. In the seventh O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one C(8) atom. In the eighth O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(2) atom. In the ninth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(5) atom. Linkers: 32 CC([O])=O ,8 [OH]. Metal clusters: 20 [Mn]. The MOF has largest included sphere 4.80 A, density 1.41 g/cm3, surface area 3599.13 m2/g, accessible volume 0.37 cm3/g

EWUKAK_clean

CoZn2C18H6O13 crystallizes in the tetragonal I4cm space group. Co(1) is bonded to one O(7), two equivalent O(4), and two equivalent O(5) atoms to form CoO5 square pyramids that share corners with two equivalent Zn(1)O4 tetrahedra. The Co(1)-O(7) bond length is 2.11 Å. Both Co(1)-O(4) bond lengths are 2.09 Å. Both Co(1)-O(5) bond lengths are 2.07 Å. Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Co(1)O5 square pyramid and a cornercorner with one Zn(1)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.97 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.96 Å. The Zn(1)-O(7) bond length is 1.96 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(4) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(4) 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(4), and one C(5) atom. The C(2)-C(4) bond length is 1.38 Å. The C(2)-C(5) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(2), and one O(5) atom. The C(3)-C(6) bond length is 1.48 Å. The C(3)-O(2) bond length is 1.28 Å. The C(3)-O(5) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(4)-C(6) bond length is 1.40 Å. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(2), one C(7), and one H(2) atom. The C(5)-C(7) bond length is 1.37 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(3), one C(4), and one C(8) atom. The C(6)-C(8) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(5), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.50 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(6) atom. The C(9)-O(3) bond length is 1.28 Å. The C(9)-O(6) bond length is 1.23 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a trigonal non-coplanar geometry to one Co(1) and two equivalent Zn(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(3) atom. In the fourth O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(9) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(3) atom. In the seventh O site, O(6) is bonded in a single-bond geometry to one C(9) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 O=[C]O[Zn@]12O[C]O[Co]3(O[C]O[Zn@](O[C]=O)(O[C]O3)O1)O[C]O2. RCSR code: sab. The MOF has largest included sphere 8.06 A, density 1.11 g/cm3, surface area 3542.06 m2/g, accessible volume 0.59 cm3/g

TASFAU_clean

ZnH8(C3N)4 crystallizes in the cubic Fd-3c space group. The structure consists of a ZnH8(C3N)4 framework. Zn(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Zn(1)-N(1) bond lengths are 2.07 Å. There are six inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(1) bond length is 1.37 Å. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.48 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3) and two equivalent N(2) atoms. Both C(6)-N(2) bond lengths are 1.33 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(4) is bonded in a single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to two equivalent C(6) atoms. There are four inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. 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(2) is bonded in a single-bond geometry to one C(2) atom. Linkers: 64 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 96 [Zn]. The MOF has largest included sphere 11.94 A, density 0.56 g/cm3, surface area 4679.75 m2/g, accessible volume 1.41 cm3/g

UVOTOQ_clean

TbC15H7O7 crystallizes in the tetragonal I4_1/a space group. Tb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. The Tb(1)-O(1) bond length is 2.34 Å. The Tb(1)-O(2) bond length is 2.27 Å. The Tb(1)-O(3) bond length is 2.34 Å. The Tb(1)-O(6) bond length is 2.37 Å. There is one shorter (2.43 Å) and one longer (2.72 Å) Tb(1)-O(4) bond length. There is one shorter (2.32 Å) and one longer (2.98 Å) Tb(1)-O(5) bond length. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(2)-C(13) bond length is 1.48 Å. The C(2)-O(5) bond length is 1.25 Å. The C(2)-O(6) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.41 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(1) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-C(9) bond length is 1.50 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(3) and one O(7) atom. The C(8)-O(7) bond length is 1.38 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(6) atom. The C(9)-C(10) bond length is 1.37 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 1.42 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 1.36 Å. The C(11)-C(15) bond length is 1.47 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(2) atom. The C(13)-C(14) bond length is 1.41 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(15)-O(3) bond length is 1.23 Å. The C(15)-O(4) bond length is 1.30 Å. There are seven 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(12) 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(7) atom. The H(7)-O(7) bond length is 0.82 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Tb(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Tb(1) and one C(15) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Tb(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Tb(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(8) and one H(7) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(-c2ccc(C([O])=O)c(O)c2)c1. Metal clusters: 16 [Tb]. The MOF has largest included sphere 11.52 A, density 1.04 g/cm3, surface area 2831.60 m2/g, accessible volume 0.57 cm3/g

YUKXEJ_clean

ErZnC13H4(NO5)2(CH)2 crystallizes in the triclinic P-1 space group. The structure consists of four 02329_fluka molecules inside a ErZnC13H4(NO5)2 framework. In the ErZnC13H4(NO5)2 framework, Er(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 Er(1)-O(10) bond length is 2.39 Å. The Er(1)-O(3) bond length is 2.25 Å. The Er(1)-O(5) bond length is 2.53 Å. The Er(1)-O(6) bond length is 2.42 Å. The Er(1)-O(7) bond length is 2.50 Å. The Er(1)-O(8) bond length is 2.43 Å. The Er(1)-O(9) bond length is 2.42 Å. Zn(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(2), one O(2), 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 2.18 Å. The Zn(1)-O(2) bond length is 2.08 Å. The Zn(1)-O(4) bond length is 2.20 Å. The Zn(1)-O(5) bond length is 2.12 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 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one 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 0.98 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(7) bond length is 1.51 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.52 Å. The C(5)-N(1) bond length is 1.35 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.24 Å. The C(6)-O(2) bond length is 1.27 Å. In the sixth 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 1.25 Å. The C(7)-O(4) bond length is 1.25 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one N(2) and one H(4) atom. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(4) bond length is 0.89 Å. In the eighth 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 0.85 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(14) bond length is 1.52 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one N(2) atom. The C(12)-C(13) bond length is 1.51 Å. The C(12)-N(2) bond length is 1.35 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(13)-O(5) bond length is 1.27 Å. The C(13)-O(6) bond length is 1.24 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), 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 1.25 Å. In the thirteenth 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(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 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(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to 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 single-bond geometry to one Er(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 Er(1), one Zn(1), and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Er(1) and one C(13) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Er(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Er(1) and one C(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(15) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Er(1) and one C(15) atom. Linkers: 4 [O]C(=O)c1cccnc1C([O])=O. Metal clusters: 2 [Er] ,2 [Zn]. The MOF has largest included sphere 4.78 A, density 1.92 g/cm3, surface area 3094.50 m2/g, accessible volume 0.18 cm3/g

PEJFUG_clean

Ga4P5(CO12)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form GaO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ga(1)-O(1) bond length is 2.08 Å. The Ga(1)-O(2) bond length is 2.05 Å. The Ga(1)-O(3) bond length is 1.92 Å. The Ga(1)-O(4) bond length is 1.94 Å. The Ga(1)-O(5) bond length is 1.92 Å. The Ga(1)-O(7) bond length is 1.94 Å. In the second Ga site, Ga(2) is bonded to one O(10), one O(6), one O(8), and one O(9) atom to form GaO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.81 Å. The Ga(2)-O(6) bond length is 1.81 Å. The Ga(2)-O(8) bond length is 1.81 Å. The Ga(2)-O(9) bond length is 1.81 Å. 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 1.27 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-43°. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.51 Å. The P(1)-O(8) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(4), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O6 octahedra and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. The P(2)-O(10) bond length is 1.53 Å. The P(2)-O(11) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(9) bond length is 1.53 Å. In the third P site, P(3) is bonded to two equivalent O(12) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. Both P(3)-O(12) bond lengths are 1.53 Å. Both P(3)-O(3) bond lengths are 1.51 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ga(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(3) atom. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 16 [Ga]. The MOF has largest included sphere 5.61 A, density 2.03 g/cm3, surface area 2331.68 m2/g, accessible volume 0.20 cm3/g

UFEXIN_clean

Ho2CuC10N4H4O9 crystallizes in the trigonal R-3 space group. Ho(1) is bonded in a 9-coordinate geometry to one N(1), one O(2), one O(5), one O(6), two equivalent O(1), and three equivalent O(4) atoms. The Ho(1)-N(1) bond length is 2.52 Å. The Ho(1)-O(2) bond length is 2.39 Å. The Ho(1)-O(5) bond length is 2.22 Å. The Ho(1)-O(6) bond length is 2.59 Å. There is one shorter (2.37 Å) and one longer (2.58 Å) Ho(1)-O(1) bond length. There are a spread of Ho(1)-O(4) bond distances ranging from 2.32-2.39 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(3) atoms. Both Cu(1)-N(2) bond lengths are 1.97 Å. Both Cu(1)-O(3) bond lengths are 1.94 Å. There are five inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(2) atom. The C(2)-C(1) bond length is 1.42 Å. The C(2)-C(5) bond length is 1.49 Å. The C(2)-N(2) bond length is 1.34 Å. In the second C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(1) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(4)-N(1) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(5)-O(2) bond length is 1.24 Å. The C(5)-O(3) bond length is 1.27 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one O(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-O(1) bond length is 1.29 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ho(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 Cu(1), one C(2), and one C(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(5) atom. In the second O site, O(4) is bonded in a trigonal non-coplanar geometry to three equivalent Ho(1) atoms. In the third O site, O(5) is bonded in a trigonal non-coplanar geometry to three equivalent Ho(1) atoms. In the fourth O site, O(6) is bonded in an octahedral geometry to six equivalent Ho(1) atoms. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ho(1) and one C(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one C(5) atom. Linkers: 6 [O]C(=O)[C]1N=CC=NC1=O. Metal clusters: 6 [Ho] ,3 [Cu]. The MOF has largest included sphere 5.28 A, density 2.37 g/cm3, surface area 1956.78 m2/g, accessible volume 0.21 cm3/g

OTIPAK_clean

CdC16H12(NO2)2 is Indium-like structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four CdC16H12(NO2)2 clusters. Cd(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. Both Cd(1)-N(1) bond lengths are 2.29 Å. Both Cd(1)-O(1) bond lengths are 2.25 Å. Both Cd(1)-O(2) bond lengths are 2.45 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.31 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.46 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(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 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(6)-N(1) bond length is 1.33 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(7)-N(1) 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 distorted single-bond geometry to one C(4) and one H(6) atom. The C(8)-H(6) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cd(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(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are two 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 L-shaped geometry to one Cd(1) and one C(1) atom. Linkers: 8 [O]C(=O)/C=C/c1ccncc1. Metal clusters: 4 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 5.73 A, density 1.21 g/cm3, surface area 4453.13 m2/g, accessible volume 0.38 cm3/g

VUSKEA_clean

Zn4C24H12O13 is alpha Po structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four Zn4C24H12O13 clusters. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(4) bond length is 1.96 Å. The Zn(1)-O(5) bond length is 1.93 Å. The Zn(1)-O(6) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to one O(6), one O(7), and two equivalent O(1) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(6) bond length is 1.95 Å. The Zn(2)-O(7) bond length is 1.94 Å. Both Zn(2)-O(1) bond lengths are 1.97 Å. In the third Zn site, Zn(3) is bonded to one O(6), one O(8), and two equivalent O(3) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(6) bond length is 1.97 Å. The Zn(3)-O(8) bond length is 2.03 Å. Both Zn(3)-O(3) bond lengths are 1.94 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.54 Å. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.30 Å. The C(2)-C(4) bond length is 1.32 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 1.45 Å. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.31 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 1.32 Å. The C(6)-C(8) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(6) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(15) and one H(5) atom. The C(9)-C(15) bond length is 1.35 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(10)-C(11) bond length is 1.48 Å. The C(10)-O(7) bond length is 1.22 Å. The C(10)-O(8) bond length is 1.27 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.34 Å. The C(11)-C(13) bond length is 1.37 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(11) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 150 degrees geometry to one C(15) and two equivalent O(5) atoms. The C(14)-C(15) bond length is 1.59 Å. Both C(14)-O(5) bond lengths are 1.26 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14) and two equivalent C(9) atoms. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a tetrahedral geometry to one Zn(2), one Zn(3), and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(10) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 2 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 15.00 A, density 0.59 g/cm3, surface area 3752.40 m2/g, accessible volume 1.29 cm3/g

UXUPIN_clean

CuH16(C5N)4 is Indium-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen CuH16(C5N)4 clusters. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(1)-N(1) bond lengths are 2.03 Å. Both Cu(1)-N(2) bond lengths are 2.02 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(3) bond length is 1.49 Å. The C(8)-C(7) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.36 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(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 sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one H(5) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one H(6) atom. The C(7)-H(6) bond length is 0.93 Å. In the eighth 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 ninth 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 1.36 Å. In the tenth 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. 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 eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. Linkers: 2 [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 ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 7.34 A, density 0.67 g/cm3, surface area 5027.93 m2/g, accessible volume 1.06 cm3/g

TUKCOT_clean

CdH11(C7N3)2CH is Indium-derived structured and crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of four 02329_fluka molecules and four CdH11(C7N3)2 clusters. In each CdH11(C7N3)2 cluster, Cd(1) is bonded in a T-shaped geometry to one N(1), one N(3), and one N(6) atom. The Cd(1)-N(1) bond length is 2.28 Å. The Cd(1)-N(3) bond length is 2.44 Å. The Cd(1)-N(6) bond length is 2.29 Å. There are fourteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one N(2) atom. The C(2)-N(2) bond length is 1.44 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(4) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-N(4) bond length is 1.42 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one N(5) atom. The C(6)-N(5) bond length is 1.43 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(7)-N(1) bond length is 1.31 Å. The C(7)-N(2) bond length is 1.34 Å. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one H(5) atom. The C(8)-C(9) bond length is 1.36 Å. The C(8)-N(1) bond length is 1.37 Å. The C(8)-H(5) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a 3-coordinate geometry to one C(8), one N(2), and one H(6) atom. The C(9)-N(2) bond length is 1.36 Å. The C(9)-H(6) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(7) atom. The C(10)-N(3) bond length is 1.32 Å. The C(10)-N(4) bond length is 1.35 Å. The C(10)-H(7) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(3), and one H(8) atom. The C(11)-C(12) bond length is 1.34 Å. The C(11)-N(3) bond length is 1.36 Å. The C(11)-H(8) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a 3-coordinate geometry to one C(11), one N(4), and one H(9) atom. The C(12)-N(4) bond length is 1.37 Å. The C(12)-H(9) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(10) atom. The C(13)-N(5) bond length is 1.36 Å. The C(13)-N(6) bond length is 1.31 Å. The C(13)-H(10) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(15), one N(5), and one H(11) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-N(5) bond length is 1.38 Å. The C(14)-H(11) 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(6), and one H(12) atom. The C(15)-N(6) bond length is 1.37 Å. The C(15)-H(12) 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 Cd(1), one C(7), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(9) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Cd(1), one C(10), and one C(11) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(4) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(6) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cd(1), one C(13), and one C(15) atom. There are eleven inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(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(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(8) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(15) atom. Linkers: 4 c1cn(-c2cc(-n3ccnc3)cc(-n3ccnc3)c2)cn1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.03 A, density 1.16 g/cm3, surface area 4222.88 m2/g, accessible volume 0.41 cm3/g

DODHUA_clean

Ni2C21N2H10O9 crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to one N(1), one O(1), one O(4), and one O(9) atom. The Ni(1)-N(1) bond length is 2.08 Å. The Ni(1)-O(1) bond length is 2.03 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(9) bond length is 2.04 Å. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to one N(2), one O(2), one O(3), and one O(7) atom. The Ni(2)-N(2) bond length is 2.05 Å. The Ni(2)-O(2) bond length is 2.01 Å. The Ni(2)-O(3) bond length is 2.01 Å. The Ni(2)-O(7) bond length is 2.01 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(6) atom. The C(1)-C(14) bond length is 1.49 Å. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. In the second C site, C(2) is bonded in a 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 1.40 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(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 1.48 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(5) atom. The C(6)-C(15) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one O(5) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-O(5) bond length is 1.21 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 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(10)-C(11) bond length is 1.33 Å. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(17) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-C(17) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(16) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(16) bond length is 1.47 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(14)-O(1) bond length is 1.25 Å. The C(14)-O(2) bond length is 1.23 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(15)-O(3) bond length is 1.24 Å. The C(15)-O(4) 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(6), and one O(7) atom. The C(16)-O(6) bond length is 1.24 Å. The C(16)-O(7) bond length is 1.28 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(8), and one O(9) atom. The C(17)-O(8) bond length is 1.22 Å. The C(17)-O(9) bond length is 1.29 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(19), one N(1), and one H(7) atom. The C(18)-C(19) bond length is 1.36 Å. The C(18)-N(1) bond length is 1.33 Å. The C(18)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(1), and one H(8) atom. The C(19)-N(1) bond length is 1.35 Å. The C(19)-H(8) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(20)-N(2) bond length is 1.33 Å. The C(20)-H(9) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(21)-N(2) bond length is 1.31 Å. The C(21)-H(10) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(18), and one C(19) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(2), one C(20), and one C(21) atom. There are ten 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(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(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(14) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(14) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(15) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(15) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(17) atom. Linkers: 2 [O]C(=O)c1[c][c]cc(C(=O)c2ccc(C([O])=O)c(C([O])=O)c2)c1 ,2 [O]C(=O)c1ccc(C(=O)c2ccc(C([O])=O)c(C([O])=O)c2)cc1C([O])=O ,2 [CH]/C(=C\[C]C([O])=O)C(=O)c1ccc(C([O])=O)c(C([O])=O)c1 ,1 c1cnccn1. Metal clusters: 4 [Ni]. The MOF has largest included sphere 3.83 A, density 1.56 g/cm3, surface area 3886.38 m2/g, accessible volume 0.24 cm3/g

XANXUF_clean

CuH8(C5N)4(CH)8 crystallizes in the tetragonal I4_1/a space group. The structure consists of thirty-two 02329_fluka molecules inside a CuH8(C5N)4 framework. In the CuH8(C5N)4 framework, Cu(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.07 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one 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 0.95 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(4) bond length is 0.95 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.43 Å. The C(5)-N(1) bond length is 1.37 Å. In the fourth C site, C(6) is bonded in a linear geometry to one C(5) and one C(7) atom. The C(6)-C(7) bond length is 1.20 Å. In the fifth C site, C(7) is bonded in a linear geometry to one C(6) and one C(7) atom. The C(7)-C(7) bond length is 1.37 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) atom. Linkers: 9 C(C#Cc1ccccn1)#Cc1ccccn1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.23 A, density 1.08 g/cm3, surface area 5612.48 m2/g, accessible volume 0.31 cm3/g

ADAVIM_clean

(AgH16(C3N)6)3(CH)6(C9H6N)2 is Indium-derived structured and crystallizes in the cubic I2_13 space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules, eight schembl1705614 molecules, and twelve AgH16(C3N)6 clusters. In each AgH16(C3N)6 cluster, 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 2.18 Å. Both Ag(1)-N(3) bond lengths are 2.37 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.27 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.33 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one N(2) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-N(2) bond length is 1.36 Å. In the fifth 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 1.51 Å. The C(6)-C(8) bond length is 1.40 Å. The C(6)-N(3) bond length is 1.32 Å. In the sixth C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(5,6,7) atoms. All C(7)-H(5,6,7) bond lengths are 0.96 Å. In the seventh 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 1.51 Å. The C(8)-C(9) bond length is 1.47 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(9)-H(8) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted single-bond geometry to one C(8) and one H(11) atom. The C(13)-H(11) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(5) and one N(3) atom. The N(2)-N(3) bond length is 1.39 Å. In the third 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 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(5,6,7) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. Linkers: 8 C/C(=N\[N]c1ccccn1)c1ccc(N(c2ccc(/C(C)=N/[N]c3ccccn3)cc2)c2ccc(/C(C)=N/[N]c3ccccn3)cc2)cc1. Metal clusters: 12 [Ag]. The MOF has largest included sphere 10.34 A, density 0.64 g/cm3, surface area 4963.35 m2/g, accessible volume 0.94 cm3/g

PACZUQ_clean

(PrC3H2O8)3(CH2)6NCH2(CH2)3CH2C4NH8C3NH6 crystallizes in the triclinic P-1 space group. The structure consists of twelve 02329_fluka molecules; two n,n-diethylmethylamine molecules; two n,n-dimethylethylamine molecules; and two trimethylamine molecules inside a PrC3H2O8 framework. In the PrC3H2O8 framework, there are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-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 two equivalent O(8) atoms. The Pr(1)-O(1) bond length is 2.52 Å. The Pr(1)-O(2) bond length is 2.51 Å. The Pr(1)-O(3) bond length is 2.58 Å. The Pr(1)-O(4) bond length is 2.42 Å. The Pr(1)-O(5) bond length is 2.55 Å. The Pr(1)-O(6) bond length is 2.49 Å. The Pr(1)-O(7) bond length is 2.51 Å. There is one shorter (2.46 Å) and one longer (2.58 Å) Pr(1)-O(8) bond length. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(24), and two equivalent O(9) atoms. The Pr(2)-O(10) bond length is 2.52 Å. The Pr(2)-O(11) bond length is 2.50 Å. The Pr(2)-O(12) bond length is 2.69 Å. The Pr(2)-O(13) bond length is 2.54 Å. The Pr(2)-O(14) bond length is 2.51 Å. The Pr(2)-O(15) bond length is 2.50 Å. The Pr(2)-O(24) bond length is 2.39 Å. There is one shorter (2.48 Å) and one longer (2.54 Å) Pr(2)-O(9) bond length. In the third Pr site, Pr(3) is bonded in a 9-coordinate geometry to one O(16), one O(17), one O(18), one O(19), one O(20), one O(21), one O(22), and two equivalent O(23) atoms. The Pr(3)-O(16) bond length is 2.48 Å. The Pr(3)-O(17) bond length is 2.40 Å. The Pr(3)-O(18) bond length is 2.50 Å. The Pr(3)-O(19) bond length is 2.61 Å. The Pr(3)-O(20) bond length is 2.54 Å. The Pr(3)-O(21) bond length is 2.53 Å. The Pr(3)-O(22) bond length is 2.49 Å. There is one shorter (2.46 Å) and one longer (2.54 Å) Pr(3)-O(23) bond length. There are nine inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(18) and one O(21) atom. The C(3)-O(18) bond length is 1.25 Å. The C(3)-O(21) bond length is 1.25 Å. In the second C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(17) atom. The C(4)-O(1) bond length is 1.22 Å. The C(4)-O(17) bond length is 1.25 Å. In the third C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(7) atom. The C(9)-O(2) bond length is 1.25 Å. The C(9)-O(7) bond length is 1.25 Å. In the fourth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(12) and one O(9) atom. The C(12)-O(12) bond length is 1.22 Å. The C(12)-O(9) bond length is 1.28 Å. In the fifth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(4) atom. The C(13)-O(10) bond length is 1.24 Å. The C(13)-O(4) bond length is 1.26 Å. In the sixth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(14) atom. The C(18)-O(11) bond length is 1.25 Å. The C(18)-O(14) bond length is 1.26 Å. In the seventh C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(19) and one O(23) atom. The C(21)-O(19) bond length is 1.24 Å. The C(21)-O(23) bond length is 1.28 Å. In the eighth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one O(16) and one O(24) atom. The C(22)-O(16) bond length is 1.25 Å. The C(22)-O(24) bond length is 1.24 Å. In the ninth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(8) atom. The C(27)-O(3) bond length is 1.23 Å. The C(27)-O(8) bond length is 1.29 Å. There are six inequivalent H sites. In the first H site, H(37) is bonded in a single-bond geometry to one O(5) atom. The H(37)-O(5) bond length is 0.82 Å. In the second H site, H(38) is bonded in a single-bond geometry to one O(6) atom. The H(38)-O(6) bond length is 0.82 Å. In the third H site, H(39) is bonded in a single-bond geometry to one O(13) atom. The H(39)-O(13) bond length is 0.82 Å. In the fourth H site, H(40) is bonded in a single-bond geometry to one O(15) atom. The H(40)-O(15) bond length is 0.82 Å. In the fifth H site, H(41) is bonded in a single-bond geometry to one O(20) atom. The H(41)-O(20) bond length is 0.82 Å. In the sixth H site, H(42) is bonded in a single-bond geometry to one O(22) atom. The H(42)-O(22) bond length is 0.82 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Pr(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pr(1) and one C(9) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pr(1) and one C(27) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Pr(1) and one H(37) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Pr(1) and one H(38) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Pr(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(27) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Pr(2) and one C(12) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Pr(2) and one C(13) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Pr(2) and one C(18) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Pr(2) and one C(12) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Pr(2) and one H(39) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Pr(2) and one C(18) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Pr(2) and one H(40) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Pr(3) and one C(22) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Pr(3) and one C(4) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Pr(3) and one C(3) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Pr(3) and one C(21) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Pr(3) and one H(41) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Pr(3) and one C(3) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one Pr(3) and one H(42) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to two equivalent Pr(3) and one C(21) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Pr(2) and one C(22) atom. Linkers: 6 [O]C(=O)CCN(CCC([O])=O)CCC([O])=O. Metal clusters: 6 [Pr]. The MOF has largest included sphere 6.93 A, density 1.54 g/cm3, surface area 3294.14 m2/g, accessible volume 0.30 cm3/g

HOVQAM_clean

CoH30(C7N)6 is Copper structured and crystallizes in the cubic Pn-3 space group. The structure is zero-dimensional and consists of four CoH30(C7N)6 clusters. Co(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. All Co(1)-N(1) bond lengths are 2.14 Å. There are seven inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(1), and one H(4) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-N(1) bond length is 1.30 Å. The C(5)-H(4) bond length is 0.95 Å. In the second C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one H(5) atom. The C(6)-C(7) bond length is 1.33 Å. The C(6)-H(5) bond length is 0.95 Å. In the third C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(6) atom. The C(7)-C(1) bond length is 1.46 Å. The C(7)-C(4) bond length is 1.36 Å. In the fourth C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(7) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-C(3) bond length is 1.35 Å. In the fifth 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 sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(3)-H(2) bond length is 0.95 Å. In the seventh C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(1), and one H(3) atom. The C(4)-N(1) bond length is 1.36 Å. The C(4)-H(3) bond length is 0.95 Å. N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(4), 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(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. Linkers: 1 [CH]1N=CC=C1c1ccc([C]2C=CN=C2)cc1 ,3 C1=CC(c2ccc([C]3C=CN=C3)cc2)=C[N]1 ,4 [CH]1C=C(c2ccc(C3=CC=N[CH]3)cc2)C=N1 ,1 [CH]1N=CC=C1c1ccc(C2=C[N]C=C2)cc1 ,1 [CH]1C=C(c2ccc(C3=CN=C[CH]3)cc2)C=N1 ,1 C1=CC(c2ccc(C3=C[N]C=C3)cc2)=C[N]1 ,1 C1=C[C](c2ccc([C]3C=CN=C3)cc2)C=N1. Metal clusters: 4 [Co]. The MOF has largest included sphere 8.84 A, density 0.62 g/cm3, surface area 5158.93 m2/g, accessible volume 1.09 cm3/g

HUFJAV_clean

AgC9N4H8 crystallizes in the trigonal R-3 space group. Ag(1) is bonded in a distorted trigonal pyramidal geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ag(1)-N(1) bond length is 2.23 Å. The Ag(1)-N(2) bond length is 2.28 Å. The Ag(1)-N(3) bond length is 2.36 Å. The Ag(1)-N(4) bond length is 2.52 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(1), and one H(1) atom. The C(1)-C(6) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(2)-N(1) bond length is 1.28 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(3) atom. The C(3)-C(9) bond length is 1.34 Å. The C(3)-N(3) bond length is 1.33 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-C(7) bond length is 1.60 Å. The C(4)-N(2) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(3), and one H(4) atom. The C(5)-N(3) bond length is 1.37 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one C(7), and one N(4) atom. The C(6)-C(7) bond length is 1.45 Å. The C(6)-N(4) bond length is 1.30 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(4), one C(6), one H(5), and one H(6) atom. The C(7)-H(5) bond length is 0.99 Å. The C(7)-H(6) bond length is 0.99 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(7) atom. The C(8)-N(4) bond length is 1.36 Å. The C(8)-H(7) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one H(8) atom. The C(9)-N(2) bond length is 1.43 Å. The C(9)-H(8) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(4), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(3), and one C(5) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(1), one C(6), and one C(8) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) 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. Linkers: 18 c1cnc(Cc2cnccn2)cn1. Metal clusters: 18 [Ag]. The MOF has largest included sphere 10.83 A, density 0.85 g/cm3, surface area 3779.97 m2/g, accessible volume 0.83 cm3/g

AGONAM_clean

CdH3(C5O4)2 crystallizes in the monoclinic P2_1/c space group. Cd(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. The Cd(1)-O(1) bond length is 2.34 Å. The Cd(1)-O(2) bond length is 2.40 Å. The Cd(1)-O(5) bond length is 2.25 Å. The Cd(1)-O(6) bond length is 2.25 Å. The Cd(1)-O(7) bond length is 2.46 Å. The Cd(1)-O(8) bond length is 2.32 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a 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 1.50 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.51 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.27 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(2), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.31 Å. The C(8)-O(4) bond length is 1.20 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) 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(5), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.25 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are eight 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(7) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(7) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(8) and one H(1) 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 2-coordinate geometry to one Cd(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cd(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cd(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(10) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C(=O)O)cc1C([O])=O. Metal clusters: 2 [C]1O[Cd]23(O1)(O[C]O2)O[C]O[Cd]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: rtl. The MOF has largest included sphere 5.63 A, density 1.44 g/cm3, surface area 3379.32 m2/g, accessible volume 0.35 cm3/g

XUMVEH_clean

Nd2C24H9(NO6)3 crystallizes in the monoclinic C2/c space group. Nd(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. The Nd(1)-O(1) bond length is 2.55 Å. The Nd(1)-O(2) bond length is 2.51 Å. The Nd(1)-O(3) bond length is 2.45 Å. The Nd(1)-O(4) bond length is 2.37 Å. The Nd(1)-O(7) bond length is 2.45 Å. The Nd(1)-O(8) bond length is 2.40 Å. There are thirteen 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 1.52 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-N(1) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 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(12) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(11) bond length is 1.52 Å. The C(9)-C(12) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(4) atom. The C(10)-C(13) bond length is 1.37 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(11)-O(7) bond length is 1.25 Å. The C(11)-O(8) bond length is 1.25 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to two equivalent C(9) 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 trigonal planar geometry to two equivalent C(10) and one N(2) atom. The C(13)-N(2) bond length is 1.47 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(5), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.21 Å. The N(1)-O(6) bond length is 1.21 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(13) and two equivalent O(9) atoms. Both N(2)-O(9) bond lengths are 1.23 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Nd(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Nd(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Nd(1) and one C(11) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nd(1) and one C(11) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(2) atom. Linkers: 6 [O]C(=O)c1cc(C([O])=O)cc([N+](=O)[O-])c1. Metal clusters: 2 [C]1O[Nd]234(O1)O[C]O[Nd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 5.51 A, density 1.14 g/cm3, surface area 3467.07 m2/g, accessible volume 0.49 cm3/g

DUYREV_clean

Pr3W12C18N3H6O44(CH)3 crystallizes in the orthorhombic Pbca space group. The structure consists of twenty-four 02329_fluka molecules inside a Pr3W12C18N3H6O44 framework. In the Pr3W12C18N3H6O44 framework, there are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one N(2), one N(3), one O(11), one O(27), one O(28), one O(29), one O(31), and one O(42) atom. The Pr(1)-N(2) bond length is 2.57 Å. The Pr(1)-N(3) bond length is 2.64 Å. The Pr(1)-O(11) bond length is 2.44 Å. The Pr(1)-O(27) bond length is 2.54 Å. The Pr(1)-O(28) bond length is 2.56 Å. The Pr(1)-O(29) bond length is 2.51 Å. The Pr(1)-O(31) bond length is 2.55 Å. The Pr(1)-O(42) bond length is 2.42 Å. In the second Pr site, Pr(2) is bonded in a distorted hexagonal planar geometry to one N(1), one O(16), one O(23), one O(32), one O(35), and one O(44) atom. The Pr(2)-N(1) bond length is 2.65 Å. The Pr(2)-O(16) bond length is 2.47 Å. The Pr(2)-O(23) bond length is 2.45 Å. The Pr(2)-O(32) bond length is 2.64 Å. The Pr(2)-O(35) bond length is 2.45 Å. The Pr(2)-O(44) bond length is 2.46 Å. In the third Pr site, Pr(3) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(34) atom. The Pr(3)-O(10) bond length is 2.52 Å. The Pr(3)-O(12) bond length is 2.51 Å. The Pr(3)-O(34) bond length is 2.43 Å. There are twelve inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(13), one O(22), one O(39), and one O(5) atom to form distorted WO5 square pyramids that share a cornercorner with one W(3)O6 octahedra, a cornercorner with one W(8)O5 square pyramid, an edgeedge with one W(2)O6 octahedra, and an edgeedge with one W(11)O5 square pyramid. The corner-sharing octahedral tilt angles are 30°. The W(1)-O(1) bond length is 2.23 Å. The W(1)-O(13) bond length is 1.86 Å. The W(1)-O(22) bond length is 1.98 Å. The W(1)-O(39) bond length is 1.89 Å. The W(1)-O(5) bond length is 1.98 Å. In the second W site, W(2) is bonded to one O(1), one O(12), one O(13), one O(15), one O(36), and one O(41) atom to form a mixture of distorted edge and corner-sharing WO6 octahedra. The W(2)-O(1) bond length is 2.11 Å. The W(2)-O(12) bond length is 1.75 Å. The W(2)-O(13) bond length is 2.05 Å. The W(2)-O(15) bond length is 1.90 Å. The W(2)-O(36) bond length is 1.95 Å. The W(2)-O(41) bond length is 1.83 Å. In the third W site, W(3) is bonded to one O(14), one O(16), one O(2), one O(33), one O(37), and one O(5) atom to form a mixture of distorted edge and corner-sharing WO6 octahedra. The W(3)-O(14) bond length is 1.88 Å. The W(3)-O(16) bond length is 1.74 Å. The W(3)-O(2) bond length is 2.20 Å. The W(3)-O(33) bond length is 1.94 Å. The W(3)-O(37) bond length is 1.97 Å. The W(3)-O(5) bond length is 1.84 Å. In the fourth W site, W(4) is bonded to one O(2), one O(20), one O(37), one O(7), and one O(8) atom to form distorted WO5 square pyramids that share a cornercorner with one W(5)O6 octahedra, a cornercorner with one W(7)O5 square pyramid, an edgeedge with one W(3)O6 octahedra, and an edgeedge with one W(9)O5 square pyramid. The corner-sharing octahedral tilt angles are 29°. The W(4)-O(2) bond length is 2.25 Å. The W(4)-O(20) bond length is 1.96 Å. The W(4)-O(37) bond length is 1.88 Å. The W(4)-O(7) bond length is 1.95 Å. The W(4)-O(8) bond length is 1.88 Å. In the fifth W site, W(5) is bonded to one O(20), one O(21), one O(28), one O(30), one O(43), and one O(9) atom to form distorted WO6 octahedra that share a cornercorner with one W(4)O5 square pyramid, a cornercorner with one W(7)O5 square pyramid, an edgeedge with one W(6)O6 octahedra, and an edgeedge with one W(12)O5 square pyramid. The W(5)-O(20) bond length is 1.86 Å. The W(5)-O(21) bond length is 1.88 Å. The W(5)-O(28) bond length is 1.71 Å. The W(5)-O(30) bond length is 1.92 Å. The W(5)-O(43) bond length is 2.17 Å. The W(5)-O(9) bond length is 1.99 Å. In the sixth W site, W(6) is bonded to one O(17), one O(21), one O(23), one O(25), one O(4), and one O(43) atom to form distorted WO6 octahedra that share a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, an edgeedge with one W(5)O6 octahedra, and an edgeedge with one W(12)O5 square pyramid. The W(6)-O(17) bond length is 1.92 Å. The W(6)-O(21) bond length is 2.00 Å. The W(6)-O(23) bond length is 1.74 Å. The W(6)-O(25) bond length is 1.96 Å. The W(6)-O(4) bond length is 1.85 Å. The W(6)-O(43) bond length is 2.16 Å. In the seventh W site, W(7) is bonded to one O(19), one O(24), one O(3), one O(30), and one O(8) atom to form distorted WO5 square pyramids that share a cornercorner with one W(5)O6 octahedra, a cornercorner with one W(4)O5 square pyramid, an edgeedge with one W(10)O5 square pyramid, and an edgeedge with one W(8)O5 square pyramid. The corner-sharing octahedral tilt angles are 29°. The W(7)-O(19) bond length is 1.98 Å. The W(7)-O(24) bond length is 1.91 Å. The W(7)-O(3) bond length is 2.29 Å. The W(7)-O(30) bond length is 1.89 Å. The W(7)-O(8) bond length is 1.95 Å. In the eighth W site, W(8) is bonded to one O(14), one O(19), one O(3), one O(31), and one O(39) atom to form distorted WO5 square pyramids that share a cornercorner with one W(3)O6 octahedra, a cornercorner with one W(1)O5 square pyramid, an edgeedge with one W(10)O5 square pyramid, and an edgeedge with one W(7)O5 square pyramid. The corner-sharing octahedral tilt angles are 30°. The W(8)-O(14) bond length is 1.95 Å. The W(8)-O(19) bond length is 1.89 Å. The W(8)-O(3) bond length is 2.19 Å. The W(8)-O(31) bond length is 1.94 Å. The W(8)-O(39) bond length is 1.92 Å. In the ninth W site, W(9) is bonded to one O(17), one O(2), one O(26), one O(33), and one O(7) atom to form distorted WO5 square pyramids that share a cornercorner with one W(6)O6 octahedra, a cornercorner with one W(11)O5 square pyramid, an edgeedge with one W(3)O6 octahedra, and an edgeedge with one W(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 31°. The W(9)-O(17) bond length is 1.91 Å. The W(9)-O(2) bond length is 2.24 Å. The W(9)-O(26) bond length is 1.92 Å. The W(9)-O(33) bond length is 1.93 Å. The W(9)-O(7) bond length is 1.92 Å. In the tenth W site, W(10) is bonded to one O(15), one O(18), one O(24), one O(3), and one O(31) atom to form WO5 square pyramids that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(12)O5 square pyramid, an edgeedge with one W(7)O5 square pyramid, and an edgeedge with one W(8)O5 square pyramid. The corner-sharing octahedral tilt angles are 32°. The W(10)-O(15) bond length is 1.89 Å. The W(10)-O(18) bond length is 1.86 Å. The W(10)-O(24) bond length is 1.95 Å. The W(10)-O(3) bond length is 2.15 Å. The W(10)-O(31) bond length is 2.02 Å. In the eleventh W site, W(11) is bonded to one O(1), one O(22), one O(26), one O(36), and one O(4) atom to form distorted WO5 square pyramids that share a cornercorner with one W(6)O6 octahedra, a cornercorner with one W(9)O5 square pyramid, an edgeedge with one W(2)O6 octahedra, and an edgeedge with one W(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 29°. The W(11)-O(1) bond length is 2.24 Å. The W(11)-O(22) bond length is 1.89 Å. The W(11)-O(26) bond length is 1.90 Å. The W(11)-O(36) bond length is 1.96 Å. The W(11)-O(4) bond length is 1.97 Å. In the twelfth W site, W(12) is bonded to one O(18), one O(25), one O(41), one O(43), and one O(9) atom to form distorted WO5 square pyramids that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(10)O5 square pyramid, an edgeedge with one W(5)O6 octahedra, and an edgeedge with one W(6)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. The W(12)-O(18) bond length is 1.95 Å. The W(12)-O(25) bond length is 1.90 Å. The W(12)-O(41) bond length is 1.98 Å. The W(12)-O(43) bond length is 2.26 Å. The W(12)-O(9) bond length is 1.87 Å. There are eighteen 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 1.33 Å. The C(1)-C(6) bond length is 1.42 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(1) and one H(1) atom. The C(2)-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 N(1) atom. The C(5)-N(1) bond length is 1.30 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(32), and one O(6) atom. The C(6)-O(32) bond length is 1.22 Å. The C(6)-O(6) bond length is 1.35 Å. In the fifth C site, C(7) is bonded in a 2-coordinate geometry to one O(34) and one O(44) atom. The C(7)-O(34) bond length is 1.32 Å. The C(7)-O(44) bond length is 1.20 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one N(2) atom. The C(8)-C(13) bond length is 1.43 Å. The C(8)-C(9) bond length is 1.45 Å. The C(8)-N(2) bond length is 1.34 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the eighth 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 1.38 Å. The C(11)-H(6) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(14), and one N(2) atom. The C(12)-C(14) bond length is 1.44 Å. The C(12)-N(2) bond length is 1.30 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(35), and one O(42) atom. The C(13)-O(35) bond length is 1.29 Å. The C(13)-O(42) bond length is 1.23 Å. In the eleventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(29), and one O(40) atom. The C(14)-O(29) bond length is 1.25 Å. The C(14)-O(40) bond length is 1.30 Å. In the twelfth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one C(20), and one N(3) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-C(20) bond length is 1.49 Å. The C(15)-N(3) bond length is 1.32 Å. In the thirteenth C site, C(16) is bonded in a distorted 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 fourteenth 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 1.34 Å. The C(17)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one H(9) atom. The C(18)-C(19) bond length is 1.34 Å. The C(18)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one N(3) atom. The C(19)-N(3) bond length is 1.34 Å. In the seventeenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(27), and one O(38) atom. The C(20)-O(27) bond length is 1.23 Å. The C(20)-O(38) bond length is 1.29 Å. In the eighteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(11) atom. The C(21)-O(10) bond length is 1.22 Å. The C(21)-O(11) bond length is 1.28 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Pr(2), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Pr(1), one C(12), and one C(8) atom. In the third N site, N(3) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one C(15), and one C(19) 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(4) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. There are forty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one W(1), one W(11), and one W(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one W(3), one W(4), and one W(9) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one W(10), one W(7), and one W(8) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one W(11) and one W(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one W(1) and one W(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one W(4) and one W(9) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one W(4) and one W(7) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one W(12) and one W(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Pr(3) and one C(21) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(21) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Pr(3) and one W(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one W(1) and one W(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one W(3) and one W(8) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one W(10) and one W(2) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Pr(2) and one W(3) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one W(6) and one W(9) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one W(10) and one W(12) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one W(7) and one W(8) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one W(4) and one W(5) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one W(5) and one W(6) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one W(1) and one W(11) atom. In the twenty-third O site, O(23) is bonded in a distorted linear geometry to one Pr(2) and one W(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one W(10) and one W(7) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one W(12) and one W(6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one W(11) and one W(9) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Pr(1) and one C(20) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to one Pr(1) and one W(5) atom. In the twenty-ninth O site, O(29) is bonded in a distorted single-bond geometry to one Pr(1) and one C(14) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one W(5) and one W(7) atom. In the thirty-first O site, O(31) is bonded in a trigonal planar geometry to one Pr(1), one W(10), and one W(8) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one Pr(2) and one C(6) atom. In the thirty-third O site, O(33) is bonded in a bent 120 degrees geometry to one W(3) and one W(9) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Pr(3) and one C(7) atom. In the thirty-fifth O site, O(35) is bonded in a distorted bent 150 degrees geometry to one Pr(2) and one C(13) atom. In the thirty-sixth O site, O(36) is bonded in a bent 120 degrees geometry to one W(11) and one W(2) atom. In the thirty-seventh O site, O(37) is bonded in a bent 120 degrees geometry to one W(3) and one W(4) atom. In the thirty-eighth O site, O(38) is bonded in a single-bond geometry to one C(20) atom. In the thirty-ninth O site, O(39) is bonded in a bent 150 degrees geometry to one W(1) and one W(8) atom. In the fortieth O site, O(40) is bonded in a single-bond geometry to one C(14) atom. In the forty-first O site, O(41) is bonded in a bent 150 degrees geometry to one W(12) and one W(2) atom. In the forty-second O site, O(42) is bonded in a bent 120 degrees geometry to one Pr(1) and one C(13) atom. In the forty-third O site, O(43) is bonded in a distorted T-shaped geometry to one W(12), one W(5), and one W(6) atom. In the forty-fourth O site, O(44) is bonded in a distorted single-bond geometry to one Pr(2) and one C(7) atom. Linkers: 24 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 24 [Pr] ,96 [W]. The MOF has largest included sphere 5.42 A, density 3.41 g/cm3, surface area 1420.94 m2/g, accessible volume 0.12 cm3/g

ISUFOS_clean

CdH36(C18N5)2(CH)8(C5H5N)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, two methyl(2-methylprop-2-en-1-yl)amine molecules, and one CdH36(C18N5)2 cluster. In the CdH36(C18N5)2 cluster, Cd(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent N(5) atoms. Both Cd(1)-N(1) bond lengths are 2.42 Å. Both Cd(1)-N(3) bond lengths are 2.40 Å. Both Cd(1)-N(5) bond lengths are 2.41 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(4) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(4) bond length is 0.93 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(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(2) 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(5) atom. The C(3)-H(5) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(7) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a 3-coordinate geometry to one C(7); one N(2); and two equivalent H(8,9) atoms. The C(6)-C(7) bond length is 1.51 Å. The C(6)-N(2) bond length is 1.43 Å. Both C(6)-H(8,9) bond lengths are 0.97 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-C(9) bond length is 1.39 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(10) atom. The C(8)-H(10) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one H(11) atom. The C(9)-H(11) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(10)-N(3) bond length is 1.33 Å. The C(10)-H(12) bond length is 0.93 Å. In the tenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(15) atom. The C(14)-N(3) bond length is 1.34 Å. The C(14)-H(15) bond length is 0.93 Å. In the eleventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(5), and one H(20) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(5) bond length is 1.34 Å. The C(19)-H(20) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one N(6) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-N(6) bond length is 1.38 Å. In the thirteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(21) atom. The C(21)-H(21) 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(5) and one H(23) atom. The C(23)-N(5) bond length is 1.32 Å. The C(23)-H(23) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a 3-coordinate geometry to one C(25), one N(6), one H(24), and one H(25) atom. The C(24)-C(25) bond length is 1.50 Å. The C(24)-N(6) bond length is 1.43 Å. The C(24)-H(24) bond length is 0.97 Å. The C(24)-H(25) bond length is 0.97 Å. In the sixteenth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(27) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-C(27) bond length is 1.38 Å. In the seventeenth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(26) atom. The C(26)-H(26) bond length is 0.93 Å. In the eighteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(25) and one H(27) atom. The C(27)-H(27) bond length is 0.93 Å. There are five 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(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), 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 Cd(1), one C(10), and one C(14) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Cd(1), one C(19), and one C(23) atom. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one C(20), one C(24), and one H(3) atom. The N(6)-H(3) bond length is 0.86 Å. There are seventeen 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(3) is bonded in a single-bond geometry to one N(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(1) 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(7) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(8,9) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(21) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(25) is bonded in a single-bond geometry to one C(24) atom. In the sixteenth H site, H(26) is bonded in a single-bond geometry to one C(26) atom. In the seventeenth H site, H(27) is bonded in a single-bond geometry to one C(27) atom. Linkers: 3 c1cncc(NCc2ccc(CNc3cccnc3)cc2)c1 ,2 [c]1ccc(NCc2ccc(CNc3cccnc3)cc2)cn1. Metal clusters: 1 [Cd]. The MOF has largest included sphere 5.17 A, density 1.16 g/cm3, surface area 5268.38 m2/g, accessible volume 0.32 cm3/g

WODROY_clean

Cu2C11N3H6O7NH2 crystallizes in the monoclinic P2_1/c space group. The structure consists of four ammonia molecules inside a Cu2C11N3H6O7 framework. In the Cu2C11N3H6O7 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one O(1), one O(3), one O(4), and one O(7) atom to form corner-sharing CuNO4 trigonal bipyramids. The Cu(1)-N(1) bond length is 2.03 Å. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(4) bond length is 2.25 Å. The Cu(1)-O(7) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded to one N(2), one O(2), one O(5), and two equivalent O(1) atoms to form a mixture of edge and corner-sharing CuNO4 trigonal bipyramids. The Cu(2)-N(2) bond length is 2.04 Å. The Cu(2)-O(2) bond length is 1.93 Å. The Cu(2)-O(5) bond length is 2.12 Å. There is one shorter (1.94 Å) and one longer (2.05 Å) Cu(2)-O(1) bond length. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(9) bond length is 1.39 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(5) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-C(7) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5), one O(6), and one O(7) atom. The C(6)-O(6) bond length is 1.24 Å. The C(6)-O(7) bond length is 1.28 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(5), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.52 Å. The C(7)-C(9) 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(7), 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 1.27 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2), one C(7), 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 trigonal planar geometry to one N(2), one N(3), and one H(7) atom. The C(10)-N(2) bond length is 1.30 Å. The C(10)-N(3) bond length is 1.34 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 N(1), one N(3), and one H(8) atom. The C(11)-N(1) bond length is 1.31 Å. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(8) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(11), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(10), and one N(1) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(10) and one C(11) atom. There are six 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 C(3) 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(9) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), two equivalent Cu(2), and one H(1) atom to form distorted edge-sharing OCu3H tetrahedra. 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 distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(6) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)c(C([O])=O)c1 ,4 Nn1cnnc1. Metal clusters: 2 O=[C]O[Cu@]12[N][N][Cu@@]3(O)O[C]O[Cu@](O[C]=O)([N][N][Cu@@](O)(O[C]O1)O[C]O2)O[C]O3. The MOF has largest included sphere 5.03 A, density 1.65 g/cm3, surface area 3346.44 m2/g, accessible volume 0.24 cm3/g

IKETOI_clean

GdC7H2(NO3)2 crystallizes in the triclinic P-1 space group. Gd(1) is bonded in a 7-coordinate geometry to one N(1), one N(2), one O(1), one O(2), one O(3), one O(5), and one O(6) atom. The Gd(1)-N(1) bond length is 2.67 Å. The Gd(1)-N(2) bond length is 2.74 Å. The Gd(1)-O(1) bond length is 2.40 Å. The Gd(1)-O(2) bond length is 2.41 Å. The Gd(1)-O(3) bond length is 2.35 Å. The Gd(1)-O(5) bond length is 2.44 Å. The Gd(1)-O(6) bond length is 2.44 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a 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 1.34 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.33 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(4)-C(5) bond length is 1.52 Å. The C(4)-O(3) bond length is 1.25 Å. The C(4)-O(4) bond length is 1.24 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 N(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-N(2) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(2), and one H(2) atom. The C(6)-N(2) 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 bent 120 degrees geometry to one O(5) and one O(6) atom. The C(7)-O(5) bond length is 1.24 Å. The C(7)-O(6) bond length is 1.26 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Gd(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Gd(1), one C(5), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(7) atom. Linkers: 3 [O]C(=O)c1cnc(C([O])=O)cn1 ,1 [O]C(=O)C([O])=O ,2 [C]c1cnc(C([O])=O)cn1. Metal clusters: 2 [Gd]. RCSR code: hcb. The MOF has largest included sphere 5.47 A, density 1.66 g/cm3, surface area 2723.79 m2/g, accessible volume 0.34 cm3/g

QUQFOY_clean

CdH4(C5O2)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(5), one O(6), and one O(9) atom. The Cd(1)-O(1) bond length is 2.41 Å. The Cd(1)-O(10) bond length is 2.36 Å. The Cd(1)-O(2) bond length is 2.33 Å. The Cd(1)-O(4) bond length is 2.20 Å. The Cd(1)-O(5) bond length is 2.28 Å. The Cd(1)-O(6) bond length is 2.71 Å. The Cd(1)-O(9) bond length is 2.35 Å. In the second Cd site, Cd(2) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(6) atom. The Cd(2)-O(1) bond length is 2.27 Å. The Cd(2)-O(3) bond length is 2.23 Å. The Cd(2)-O(6) bond length is 2.28 Å. In the third Cd site, Cd(3) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(7), and one O(8) atom. The Cd(3)-O(11) bond length is 2.22 Å. The Cd(3)-O(12) bond length is 2.24 Å. The Cd(3)-O(7) bond length is 2.30 Å. The Cd(3)-O(8) bond length is 2.44 Å. There are thirty inequivalent C sites. In the first C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(6) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-C(14) bond length is 1.37 Å. The C(9)-C(6) bond length is 1.46 Å. In the second C site, C(10) is bonded in a single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.35 Å. The C(10)-H(4) bond length is 0.93 Å. In the third 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 1.41 Å. The C(11)-C(15) bond length is 1.46 Å. In the fourth C site, C(12) is bonded in a single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.36 Å. The C(12)-H(5) 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(23) atom. The C(13)-C(14) bond length is 1.43 Å. The C(13)-C(23) bond length is 1.48 Å. In the sixth C site, C(14) is bonded in a single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the seventh C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(20) bond length is 1.41 Å. In the eighth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(7) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(7) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(21) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(21) bond length is 1.50 Å. In the tenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(8) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-H(8) bond length is 0.93 Å. In the eleventh 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 1.54 Å. In the twelfth C site, C(20) is bonded in a distorted single-bond geometry to one C(15), one C(19), and one H(9) atom. The C(20)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(21) is bonded in a bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(21)-O(5) bond length is 1.23 Å. The C(21)-O(6) bond length is 1.21 Å. In the fourteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(7), and one O(8) atom. The C(22)-O(7) bond length is 1.25 Å. The C(22)-O(8) bond length is 1.21 Å. In the fifteenth C site, C(23) is bonded in a trigonal planar geometry to one C(13), 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 1.34 Å. In the sixteenth C site, C(24) is bonded in a single-bond geometry to one C(23), one C(25), and one H(10) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(10) bond length is 0.93 Å. In the seventeenth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(30) atom. The C(25)-C(26) bond length is 1.37 Å. The C(25)-C(30) bond length is 1.50 Å. In the eighteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(25), one C(27), and one H(11) atom. The C(26)-C(27) bond length is 1.42 Å. The C(26)-H(11) bond length is 0.93 Å. In the nineteenth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(29) atom. The C(27)-C(28) bond length is 1.35 Å. The C(27)-C(29) bond length is 1.52 Å. In the twentieth C site, C(28) is bonded in a distorted single-bond geometry to one C(23), one C(27), and one H(12) atom. The C(28)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(10), and one O(9) atom. The C(29)-O(10) bond length is 1.28 Å. The C(29)-O(9) bond length is 1.26 Å. In the twenty-second C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(11), and one O(12) atom. The C(30)-O(11) bond length is 1.31 Å. The C(30)-O(12) bond length is 1.28 Å. In the twenty-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 1.32 Å. The C(1)-O(2) bond length is 1.21 Å. In the twenty-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 1.36 Å. The C(2)-C(7) bond length is 1.40 Å. In the twenty-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 1.41 Å. The C(3)-H(1) bond length is 0.93 Å. In the twenty-sixth 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 1.56 Å. In the twenty-seventh 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 1.39 Å. The C(5)-H(2) bond length is 0.93 Å. In the twenty-eighth 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 1.36 Å. In the twenty-ninth C site, C(7) is bonded in a 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 thirtieth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.31 Å. The C(8)-O(4) bond length is 1.16 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(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. 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(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), 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 bent 150 degrees geometry to one Cd(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Cd(1) and one C(21) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cd(1), one Cd(2), and one C(21) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(22) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(22) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Cd(1) and one C(29) atom. In the tenth O site, O(10) is bonded in an L-shaped geometry to one Cd(1) and one C(29) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Cd(3) and one C(30) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(30) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(-c3cc(C([O])=O)cc(C([O])=O)c3)cc(-c3cc(C([O])=O)cc(C([O])=O)c3)c2)c1. Metal clusters: 4 [C]1O[Cd]2O[C]O[Cd]3(O1)(O[C]O2)O[C]O3 ,2 [C]1O[Cd]2(O1)O[C]O[Cd]1(O[C]O1)O[C]O2. RCSR code: cor. The MOF has largest included sphere 8.21 A, density 0.95 g/cm3, surface area 3375.16 m2/g, accessible volume 0.66 cm3/g

XONGUD_clean

K2W12Cr3CoC9H9O46(CH3)3 crystallizes in the monoclinic C2/c space group. The structure consists of twenty-four 02329_fluka molecules inside a K2W12Cr3CoC9H9O46 framework. In the K2W12Cr3CoC9H9O46 framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(29), one O(33), and one O(41) atom. The K(1)-O(1) bond length is 2.63 Å. The K(1)-O(2) bond length is 2.78 Å. The K(1)-O(29) bond length is 2.96 Å. The K(1)-O(33) bond length is 2.87 Å. The K(1)-O(41) bond length is 2.97 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(14), one O(27), one O(38), one O(39), one O(4), and one O(9) atom. The K(2)-O(14) bond length is 2.88 Å. The K(2)-O(27) bond length is 2.92 Å. The K(2)-O(38) bond length is 2.94 Å. The K(2)-O(39) bond length is 3.04 Å. The K(2)-O(4) bond length is 2.80 Å. The K(2)-O(9) bond length is 2.80 Å. There are twelve inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(20), one O(22), one O(42), and one O(6) atom. The W(1)-O(1) bond length is 1.70 Å. The W(1)-O(15) bond length is 1.92 Å. The W(1)-O(20) bond length is 1.92 Å. The W(1)-O(22) bond length is 1.93 Å. The W(1)-O(42) bond length is 2.23 Å. The W(1)-O(6) bond length is 1.91 Å. In the second W site, W(2) is bonded to one O(22), one O(23), one O(29), one O(33), one O(36), and one O(46) atom to form distorted WO6 octahedra that share a cornercorner with one W(8)O5 square pyramid, a cornercorner with one Co(1)O4 tetrahedra, an edgeedge with one W(3)O5 square pyramid, and an edgeedge with one W(7)O5 square pyramid. The W(2)-O(22) bond length is 1.89 Å. The W(2)-O(23) bond length is 1.90 Å. The W(2)-O(29) bond length is 1.71 Å. The W(2)-O(33) bond length is 1.96 Å. The W(2)-O(36) bond length is 2.20 Å. The W(2)-O(46) bond length is 1.97 Å. In the third W site, W(3) is bonded to one O(17), one O(36), one O(44), one O(46), and one O(8) atom to form distorted WO5 square pyramids that share a cornercorner with one W(6)O6 octahedra, a cornercorner with one Co(1)O4 tetrahedra, an edgeedge with one W(2)O6 octahedra, and an edgeedge with one W(7)O5 square pyramid. The corner-sharing octahedral tilt angles are 28°. The W(3)-O(17) bond length is 1.94 Å. The W(3)-O(36) bond length is 2.20 Å. The W(3)-O(44) bond length is 1.91 Å. The W(3)-O(46) bond length is 1.90 Å. The W(3)-O(8) bond length is 1.92 Å. In the fourth W site, W(4) is bonded to one O(16), one O(19), one O(25), one O(28), and one O(32) atom to form distorted WO5 square pyramids that share a cornercorner with one W(10)O5 square pyramid, a cornercorner with one W(11)O5 square pyramid, a cornercorner with one Co(1)O4 tetrahedra, and an edgeedge with one W(9)O5 square pyramid. The W(4)-O(16) bond length is 1.89 Å. The W(4)-O(19) bond length is 1.92 Å. The W(4)-O(25) bond length is 2.18 Å. The W(4)-O(28) bond length is 1.89 Å. The W(4)-O(32) bond length is 1.95 Å. In the fifth W site, W(5) is bonded to one O(10), one O(15), one O(24), one O(3), and one O(42) atom to form distorted WO5 square pyramids that share a cornercorner with one W(7)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, a cornercorner with one Co(1)O4 tetrahedra, and an edgeedge with one W(10)O5 square pyramid. The W(5)-O(10) bond length is 1.91 Å. The W(5)-O(15) bond length is 1.92 Å. The W(5)-O(24) bond length is 1.94 Å. The W(5)-O(3) bond length is 1.94 Å. The W(5)-O(42) bond length is 2.20 Å. In the sixth W site, W(6) is bonded to one O(14), one O(17), one O(26), one O(35), one O(39), and one O(40) atom to form distorted WO6 octahedra that share a cornercorner with one W(3)O5 square pyramid, a cornercorner with one Co(1)O4 tetrahedra, an edgeedge with one W(11)O5 square pyramid, and an edgeedge with one W(8)O5 square pyramid. The W(6)-O(14) bond length is 1.71 Å. The W(6)-O(17) bond length is 1.88 Å. The W(6)-O(26) bond length is 2.19 Å. The W(6)-O(35) bond length is 1.92 Å. The W(6)-O(39) bond length is 1.94 Å. The W(6)-O(40) bond length is 1.96 Å. In the seventh W site, W(7) is bonded to one O(10), one O(13), one O(33), one O(36), and one O(8) atom to form distorted WO5 square pyramids that share a cornercorner with one W(5)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, a cornercorner with one Co(1)O4 tetrahedra, an edgeedge with one W(2)O6 octahedra, and an edgeedge with one W(3)O5 square pyramid. The W(7)-O(10) bond length is 1.91 Å. The W(7)-O(13) bond length is 1.92 Å. The W(7)-O(33) bond length is 1.94 Å. The W(7)-O(36) bond length is 2.23 Å. The W(7)-O(8) bond length is 1.94 Å. In the eighth W site, W(8) is bonded to one O(18), one O(23), one O(26), one O(40), and one O(6) atom to form distorted WO5 square pyramids that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one Co(1)O4 tetrahedra, an edgeedge with one W(6)O6 octahedra, and an edgeedge with one W(11)O5 square pyramid. The corner-sharing octahedral tilt angles are 27°. The W(8)-O(18) bond length is 1.91 Å. The W(8)-O(23) bond length is 1.92 Å. The W(8)-O(26) bond length is 2.24 Å. The W(8)-O(40) bond length is 1.93 Å. The W(8)-O(6) bond length is 1.92 Å. In the ninth W site, W(9) is bonded to one O(13), one O(21), one O(25), one O(3), and one O(32) atom to form distorted WO5 square pyramids that share a cornercorner with one W(5)O5 square pyramid, a cornercorner with one W(7)O5 square pyramid, a cornercorner with one Co(1)O4 tetrahedra, and an edgeedge with one W(4)O5 square pyramid. The W(9)-O(13) bond length is 1.92 Å. The W(9)-O(21) bond length is 1.93 Å. The W(9)-O(25) bond length is 2.18 Å. The W(9)-O(3) bond length is 1.87 Å. The W(9)-O(32) bond length is 1.94 Å. In the tenth W site, W(10) is bonded to one O(20), one O(24), one O(28), one O(34), and one O(42) atom to form distorted WO5 square pyramids that share a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(4)O5 square pyramid, a cornercorner with one Co(1)O4 tetrahedra, and an edgeedge with one W(5)O5 square pyramid. The W(10)-O(20) bond length is 1.95 Å. The W(10)-O(24) bond length is 1.93 Å. The W(10)-O(28) bond length is 1.93 Å. The W(10)-O(34) bond length is 1.91 Å. The W(10)-O(42) bond length is 2.15 Å. In the eleventh W site, W(11) is bonded to one O(18), one O(19), one O(26), one O(34), and one O(39) atom to form distorted WO5 square pyramids that share a cornercorner with one W(10)O5 square pyramid, a cornercorner with one W(4)O5 square pyramid, a cornercorner with one Co(1)O4 tetrahedra, an edgeedge with one W(6)O6 octahedra, and an edgeedge with one W(8)O5 square pyramid. The W(11)-O(18) bond length is 1.99 Å. The W(11)-O(19) bond length is 1.90 Å. The W(11)-O(26) bond length is 2.20 Å. The W(11)-O(34) bond length is 1.94 Å. The W(11)-O(39) bond length is 1.93 Å. In the twelfth W site, W(12) is bonded in a 6-coordinate geometry to one O(16), one O(21), one O(25), one O(35), one O(4), and one O(44) atom. The W(12)-O(16) bond length is 1.95 Å. The W(12)-O(21) bond length is 1.95 Å. The W(12)-O(25) bond length is 2.25 Å. The W(12)-O(35) bond length is 1.90 Å. The W(12)-O(4) bond length is 1.70 Å. The W(12)-O(44) bond length is 1.90 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(2), one O(41), one O(43), and one O(7) atom to form CrO5 square pyramids that share a cornercorner with one Cr(2)O6 octahedra and a cornercorner with one Cr(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 62°. The Cr(1)-O(11) bond length is 1.95 Å. The Cr(1)-O(2) bond length is 1.97 Å. The Cr(1)-O(41) bond length is 1.97 Å. The Cr(1)-O(43) bond length is 1.90 Å. The Cr(1)-O(7) bond length is 1.97 Å. In the second Cr site, Cr(2) is bonded to one O(27), one O(38), one O(43), one O(45), one O(5), and one O(9) atom to form corner-sharing CrO6 octahedra. The Cr(2)-O(27) bond length is 1.98 Å. The Cr(2)-O(38) bond length is 2.06 Å. The Cr(2)-O(43) bond length is 1.91 Å. The Cr(2)-O(45) bond length is 2.00 Å. The Cr(2)-O(5) bond length is 1.92 Å. The Cr(2)-O(9) bond length is 1.98 Å. In the third Cr site, Cr(3) is bonded to one O(12), one O(30), one O(31), one O(37), and one O(43) atom to form CrO5 square pyramids that share a cornercorner with one Cr(2)O6 octahedra and a cornercorner with one Cr(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 59°. The Cr(3)-O(12) bond length is 1.97 Å. The Cr(3)-O(30) bond length is 1.92 Å. The Cr(3)-O(31) bond length is 1.95 Å. The Cr(3)-O(37) bond length is 1.95 Å. The Cr(3)-O(43) bond length is 1.86 Å. Co(1) is bonded to one O(25), one O(26), one O(36), and one O(42) atom to form CoO4 tetrahedra that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(6)O6 octahedra, a cornercorner with one W(10)O5 square pyramid, a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(3)O5 square pyramid, a cornercorner with one W(4)O5 square pyramid, a cornercorner with one W(5)O5 square pyramid, a cornercorner with one W(7)O5 square pyramid, a cornercorner with one W(8)O5 square pyramid, and a cornercorner with one W(9)O5 square pyramid. The corner-sharing octahedral tilt angles are 59°. The Co(1)-O(25) bond length is 1.83 Å. The Co(1)-O(26) bond length is 1.82 Å. The Co(1)-O(36) bond length is 1.82 Å. The Co(1)-O(42) bond length is 1.85 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(6), one O(27), and one O(31) atom. The C(1)-C(6) bond length is 1.49 Å. The C(1)-O(27) bond length is 1.24 Å. The C(1)-O(31) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one O(7) and one O(9) atom. The C(2)-O(7) bond length is 1.26 Å. The C(2)-O(9) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(30) and one O(45) atom. The C(3)-O(30) bond length is 1.20 Å. The C(3)-O(45) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(10), one H(1), one H(2), and one H(3) atom. The C(4)-C(10) bond length is 1.51 Å. The C(4)-H(1) bond length is 0.97 Å. The C(4)-H(2) bond length is 0.96 Å. The C(4)-H(3) bond length is 0.96 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(37) and one O(41) atom. The C(5)-O(37) bond length is 1.29 Å. The C(5)-O(41) bond length is 1.22 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(1), one H(4), one H(5), and one H(6) atom. The C(6)-H(4) bond length is 0.96 Å. The C(6)-H(5) bond length is 0.96 Å. The C(6)-H(6) bond length is 0.96 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(8), one H(7), one H(8), and one H(9) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-H(7) bond length is 0.95 Å. The C(7)-H(8) bond length is 0.96 Å. The C(7)-H(9) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one O(11), and one O(12) atom. The C(8)-O(11) bond length is 1.26 Å. The C(8)-O(12) bond length is 1.26 Å. In the ninth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(4), one O(2), and one O(5) atom. The C(10)-O(2) bond length is 1.27 Å. The C(10)-O(5) bond length is 1.25 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(7) atom. There are forty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(1) and one W(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Cr(1), and one C(10) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(5) and one W(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(2) and one W(12) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cr(2) and one C(10) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one W(1) and one W(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one W(3) and one W(7) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one K(2), one Cr(2), and one C(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one W(5) and one W(7) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(8) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cr(3) and one C(8) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one W(7) and one W(9) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one K(2) and one W(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one W(1) and one W(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one W(12) and one W(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one W(3) and one W(6) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one W(11) and one W(8) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one W(11) and one W(4) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one W(1) and one W(10) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one W(12) and one W(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one W(1) and one W(2) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one W(2) and one W(8) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one W(10) and one W(5) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one W(12), one W(4), one W(9), and one Co(1) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one W(11), one W(6), one W(8), and one Co(1) atom. In the twenty-seventh O site, O(27) is bonded in a 2-coordinate geometry to one K(2), one Cr(2), and one C(1) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one W(10) and one W(4) atom. In the twenty-ninth O site, O(29) is bonded in a single-bond geometry to one K(1) and one W(2) atom. In the thirtieth O site, O(30) is bonded in a distorted bent 120 degrees geometry to one Cr(3) and one C(3) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one C(1) atom. In the thirty-second O site, O(32) is bonded in a bent 120 degrees geometry to one W(4) and one W(9) atom. In the thirty-third O site, O(33) is bonded in a 3-coordinate geometry to one K(1), one W(2), and one W(7) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one W(10) and one W(11) atom. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one W(12) and one W(6) atom. In the thirty-sixth O site, O(36) is bonded in a 4-coordinate geometry to one W(2), one W(3), one W(7), and one Co(1) atom. In the thirty-seventh O site, O(37) is bonded in a distorted bent 120 degrees geometry to one Cr(3) and one C(5) atom. In the thirty-eighth O site, O(38) is bonded in a single-bond geometry to one K(2) and one Cr(2) atom. In the thirty-ninth O site, O(39) is bonded in a 3-coordinate geometry to one K(2), one W(11), and one W(6) atom. In the fortieth O site, O(40) is bonded in a bent 120 degrees geometry to one W(6) and one W(8) atom. In the forty-first O site, O(41) is bonded in a 2-coordinate geometry to one K(1), one Cr(1), and one C(5) atom. In the forty-second O site, O(42) is bonded in a 4-coordinate geometry to one W(1), one W(10), one W(5), and one Co(1) atom. In the forty-third O site, O(43) is bonded in a trigonal planar geometry to one Cr(1), one Cr(2), and one Cr(3) atom. In the forty-fourth O site, O(44) is bonded in a bent 150 degrees geometry to one W(12) and one W(3) atom. In the forty-fifth O site, O(45) is bonded in a bent 120 degrees geometry to one Cr(2) and one C(3) atom. In the forty-sixth O site, O(46) is bonded in a bent 120 degrees geometry to one W(2) and one W(3) atom. Linkers: 24 CC([O])=O. Metal clusters: 8 [K] ,12 [Cr] ,4 [Co] ,48 [W]. The MOF has largest included sphere 8.39 A, density 2.68 g/cm3, surface area 1434.58 m2/g, accessible volume 0.19 cm3/g

VEXVAW_clean

Fe3C57N3H33O13 is alpha Po structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six Fe3C57N3H33O13 clusters. Fe(1) is bonded to one N(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing FeNO5 octahedra. The corner-sharing octahedral tilt angles are 60°. The Fe(1)-N(1) bond length is 2.21 Å. The Fe(1)-O(3) bond length is 1.90 Å. Both Fe(1)-O(1) bond lengths are 2.05 Å. Both Fe(1)-O(2) bond lengths are 2.05 Å. There are ten inequivalent C sites. In the first C site, C(10) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(6) atom. Both C(10)-C(2) bond lengths are 1.38 Å. The C(10)-H(6) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(4) atom. The C(2)-C(1) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.50 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 1.52 Å. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.42 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(8)-H(4) bond length is 0.95 Å. In the ninth 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 0.95 Å. In the tenth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent C(1) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(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. 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(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. Linkers: 6 [O]C(=O)c1ccc(-c2cncc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 2 [C]1O[Fe]23O[C]O[Fe]45(O1)O[C]O[Fe](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: pcu. The MOF has largest included sphere 9.77 A, density 0.77 g/cm3, surface area 4191.01 m2/g, accessible volume 0.71 cm3/g

ISIYUF03_clean

Er2H10(CO2)9 crystallizes in the monoclinic C2/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(9) atom. The Er(1)-O(1) bond length is 2.28 Å. The Er(1)-O(2) bond length is 2.57 Å. The Er(1)-O(3) bond length is 2.30 Å. The Er(1)-O(4) bond length is 2.38 Å. The Er(1)-O(5) bond length is 2.18 Å. The Er(1)-O(6) bond length is 2.40 Å. The Er(1)-O(7) bond length is 2.46 Å. The Er(1)-O(9) bond length is 2.14 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one 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 1.22 Å. The C(1)-O(2) bond length is 1.21 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(5), and one O(6) atom. The C(2)-H(2) bond length is 0.93 Å. The C(2)-O(5) bond length is 1.21 Å. The C(2)-O(6) bond length is 1.22 Å. In the third C site, C(3) is bonded in a 4-coordinate geometry to one C(3), one H(4), and two equivalent O(7) atoms. The C(3)-C(3) bond length is 1.03 Å. The C(3)-H(4) bond length is 0.93 Å. Both C(3)-O(7) bond lengths are 1.22 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(5) and two equivalent O(3) atoms. The C(4)-H(5) bond length is 0.93 Å. Both C(4)-O(3) bond lengths are 1.21 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(6) and two equivalent O(4) atoms. The C(5)-H(6) bond length is 0.94 Å. Both C(5)-O(4) bond lengths are 1.22 Å. In the sixth C site, C(6) is bonded in a distorted hexagonal planar geometry to two equivalent H(3), two equivalent O(8), and two equivalent O(9) atoms. Both C(6)-H(3) bond lengths are 0.93 Å. Both C(6)-O(8) bond lengths are 1.21 Å. Both C(6)-O(9) bond lengths are 1.22 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 3-coordinate geometry to one C(6), one O(8), and one O(9) atom. The H(3)-O(8) bond length is 1.18 Å. The H(3)-O(9) bond length is 1.18 Å. 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(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Er(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Er(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Er(1) and two equivalent C(3) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one C(6), one H(3), and one O(9) atom. The O(8)-O(9) bond length is 1.02 Å. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Er(1), one C(6), one H(3), and one O(8) atom. Linkers: 4 O1[C@H]2O[C@H]12 ,1 [O]OCO[O] ,1 O=O.O=O.[CH2] ,1 O=O.[CH2]O[O] ,1 C1OO1.O=O. Metal clusters: 8 [Er]. The MOF has largest included sphere 3.92 A, density 2.32 g/cm3, surface area 2355.26 m2/g, accessible volume 0.19 cm3/g

IZEPAF_clean

Cr3C24H12O13 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one Cr3C24H12O13 cluster. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(4) and four equivalent O(2) atoms to form corner-sharing CrO5 square pyramids. The Cr(1)-O(4) bond length is 1.90 Å. All Cr(1)-O(2) bond lengths are 1.85 Å. In the second Cr site, Cr(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CrO5 square pyramids. The Cr(2)-O(4) bond length is 1.96 Å. Both Cr(2)-O(1) bond lengths are 1.77 Å. Both Cr(2)-O(3) bond lengths are 1.86 Å. There are seven inequivalent C sites. In the first C site, C(6) is bonded in a bent 120 degrees geometry to one C(7) and two equivalent O(3) atoms. The C(6)-C(7) bond length is 1.46 Å. Both C(6)-O(3) bond lengths are 1.33 Å. In the second C site, C(7) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(5) atoms. Both C(7)-C(5) bond lengths are 1.39 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(1)-C(3) bond length is 1.40 Å. The C(1)-H(1) bond length is 1.13 Å. In the fourth C site, C(2) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(2)-C(3) bond length is 1.47 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(2) bond length is 1.26 Å. In the fifth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.39 Å. In the sixth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one H(2) atom. The C(4)-C(4) bond length is 1.38 Å. The C(4)-H(2) bond length is 1.13 Å. In the seventh C site, C(5) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(5)-H(3) bond length is 1.13 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a trigonal planar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one C(2) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one C(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one C(6) atom. Linkers: 36 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 12 [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: reo-e. The MOF has largest included sphere 24.10 A, density 0.57 g/cm3, surface area 3685.96 m2/g, accessible volume 1.42 cm3/g

UCOXOZ_clean

Cu3C42N9H38O8C3H2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules and eight Cu3C42N9H38O8 clusters. In each Cu3C42N9H38O8 cluster, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(2), one N(4), one N(7), and one O(8) atom. The Cu(1)-N(2) bond length is 2.06 Å. The Cu(1)-N(4) bond length is 2.04 Å. The Cu(1)-N(7) bond length is 2.03 Å. The Cu(1)-O(8) bond length is 1.99 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one N(3), one N(5), one O(2), and one O(5) atom. The Cu(2)-N(1) bond length is 2.05 Å. The Cu(2)-N(3) bond length is 2.05 Å. The Cu(2)-N(5) bond length is 2.03 Å. The Cu(2)-O(2) bond length is 2.25 Å. The Cu(2)-O(5) bond length is 1.99 Å. In the third Cu site, Cu(3) is bonded in an octahedral geometry to one N(6), one N(8), one N(9), one O(1), one O(3), and one O(7) atom. The Cu(3)-N(6) bond length is 2.00 Å. The Cu(3)-N(8) bond length is 2.03 Å. The Cu(3)-N(9) bond length is 2.15 Å. The Cu(3)-O(1) bond length is 1.99 Å. The Cu(3)-O(3) bond length is 2.22 Å. The Cu(3)-O(7) bond length is 2.32 Å. There are forty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.38 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 1.39 Å. The C(3)-C(8) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one H(5) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(2) bond length is 1.31 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one H(6) atom. The C(7)-C(8) bond length is 1.40 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(3), 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(8) and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the eleventh 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 1.31 Å. The C(11)-H(9) bond length is 0.93 Å. In the twelfth 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 1.39 Å. The C(12)-H(10) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.47 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one H(11) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-H(11) 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(14), one N(3), and one H(12) atom. The C(15)-N(3) bond length is 1.36 Å. The C(15)-H(12) bond length is 0.93 Å. In the sixteenth 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 1.36 Å. The C(16)-H(13) bond length is 0.93 Å. In the seventeenth 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 1.37 Å. The C(17)-H(14) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.42 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(15) atom. The C(19)-H(15) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(20)-N(4) bond length is 1.34 Å. The C(20)-H(16) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(17) atom. The C(21)-N(5) bond length is 1.32 Å. The C(21)-H(17) 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(23) and one H(18) atom. The C(22)-C(23) bond length is 1.35 Å. The C(22)-H(18) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(33) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(33) bond length is 1.47 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(19) atom. The C(24)-H(19) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(20) atom. The C(25)-N(5) bond length is 1.32 Å. The C(25)-H(20) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(21) atom. The C(26)-N(6) bond length is 1.32 Å. The C(26)-H(21) bond length is 0.93 Å. In the twenty-seventh C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(24) atom. The C(30)-N(6) bond length is 1.32 Å. The C(30)-H(24) bond length is 0.93 Å. In the twenty-eighth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(25) atom. The C(31)-N(7) bond length is 1.34 Å. The C(31)-H(25) bond length is 0.93 Å. In the twenty-ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(33) and one H(26) atom. The C(32)-C(33) bond length is 1.37 Å. The C(32)-H(26) bond length is 0.93 Å. In the thirtieth C site, C(33) is bonded in a trigonal planar geometry to one C(23), one C(32), and one C(34) atom. The C(33)-C(34) bond length is 1.40 Å. In the thirty-first C site, C(34) is bonded in a distorted trigonal planar geometry to one C(33), one C(35), and one H(27) atom. The C(34)-C(35) bond length is 1.36 Å. The C(34)-H(27) bond length is 0.93 Å. In the thirty-second C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(7), and one H(28) atom. The C(35)-N(7) bond length is 1.32 Å. The C(35)-H(28) bond length is 0.93 Å. In the thirty-third C site, C(36) is bonded in a 3-coordinate geometry to one N(9) and two equivalent H(29,30) atoms. The C(36)-N(9) bond length is 1.50 Å. Both C(36)-H(29,30) bond lengths are 0.97 Å. In the thirty-fourth C site, C(37) is bonded in a 3-coordinate geometry to one N(8) and two equivalent H(31,32) atoms. The C(37)-N(8) bond length is 1.48 Å. Both C(37)-H(31,32) bond lengths are 0.97 Å. In the thirty-fifth C site, C(38) is bonded in a 3-coordinate geometry to one N(8) and two equivalent H(33,34) atoms. The C(38)-N(8) bond length is 1.47 Å. Both C(38)-H(33,34) bond lengths are 0.97 Å. In the thirty-sixth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(39)-O(1) bond length is 1.26 Å. The C(39)-O(2) bond length is 1.26 Å. In the thirty-seventh C site, C(40) is bonded in a 3-coordinate geometry to one N(8) and two equivalent H(35,36) atoms. The C(40)-N(8) bond length is 1.52 Å. Both C(40)-H(35,36) bond lengths are 0.97 Å. In the thirty-eighth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(41)-O(3) bond length is 1.25 Å. The C(41)-O(4) bond length is 1.24 Å. In the thirty-ninth C site, C(42) is bonded in a 3-coordinate geometry to one N(9) and two equivalent H(37,38) atoms. The C(42)-N(9) bond length is 1.47 Å. Both C(42)-H(37,38) bond lengths are 0.97 Å. In the fortieth C site, C(43) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(43)-O(5) bond length is 1.27 Å. The C(43)-O(6) bond length is 1.23 Å. In the forty-first C site, C(44) is bonded in a 3-coordinate geometry to one N(9), one H(39), and one H(40) atom. The C(44)-N(9) bond length is 1.49 Å. The C(44)-H(39) bond length is 0.97 Å. The C(44)-H(40) bond length is 0.97 Å. In the forty-second C site, C(45) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(45)-O(7) bond length is 1.25 Å. The C(45)-O(8) bond length is 1.26 Å. There are nine 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(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(15) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(16), and one C(20) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(2), one C(21), and one C(25) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(3), one C(26), and one C(30) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(1), one C(31), and one C(35) atom. In the eighth N site, N(8) is bonded to one Cu(3), one C(37), one C(38), and one C(40) atom to form corner-sharing NCuC3 tetrahedra. In the ninth N site, N(9) is bonded to one Cu(3), one C(36), one C(42), and one C(44) atom to form corner-sharing NCuC3 tetrahedra. There are thirty-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(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(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(24) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the twenty-second H site, H(24) is bonded in a single-bond geometry to one C(30) atom. In the twenty-third H site, H(25) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fourth H site, H(26) is bonded in a single-bond geometry to one C(32) atom. In the twenty-fifth H site, H(27) is bonded in a single-bond geometry to one C(34) atom. In the twenty-sixth H site, H(28) is bonded in a single-bond geometry to one C(35) atom. In the twenty-seventh H site, H(29,30) is bonded in a single-bond geometry to one C(36) atom. In the twenty-eighth H site, H(31,32) is bonded in a single-bond geometry to one C(37) atom. In the twenty-ninth H site, H(33,34) is bonded in a single-bond geometry to one C(38) atom. In the thirtieth H site, H(35,36) is bonded in a single-bond geometry to one C(40) atom. In the thirty-first H site, H(37,38) is bonded in a single-bond geometry to one C(42) atom. In the thirty-second H site, H(39) is bonded in a single-bond geometry to one C(44) atom. In the thirty-third H site, H(40) is bonded in a single-bond geometry to one C(44) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(39) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(39) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(3) and one C(41) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(41) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Cu(2) and one C(43) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(43) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cu(3) and one C(45) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(45) atom. Linkers: 14 c1cc(-c2ccncc2)ccn1 ,3 [O]C(=O)CN(CCN(CC([O])=O)CC([O])=O)CC([O])=O. Metal clusters: 12 [Cu]. The MOF has largest included sphere 6.75 A, density 1.02 g/cm3, surface area 4488.81 m2/g, accessible volume 0.49 cm3/g

FIMZAE_clean

Cu2C13N2H9O7 crystallizes in the cubic Pa-3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(2), one O(3), and one O(5) atom. The Cu(1)-N(1) bond length is 1.94 Å. The Cu(1)-O(1) bond length is 2.58 Å. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.93 Å. The Cu(1)-O(5) bond length is 2.00 Å. In the second Cu site, Cu(2) is bonded to one N(2), one O(1), one O(2), one O(3), and one O(4) atom to form distorted CuNO4 square pyramids that share a cornercorner with one C(13)H3O tetrahedra. The Cu(2)-N(2) bond length is 1.98 Å. The Cu(2)-O(1) bond length is 1.97 Å. The Cu(2)-O(2) bond length is 2.49 Å. The Cu(2)-O(3) bond length is 1.92 Å. The Cu(2)-O(4) bond length is 1.98 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(8) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.40 Å. The C(1)-C(8) bond length is 1.52 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(1), one C(4), and one H(7) atom. The C(2)-C(4) bond length is 1.40 Å. The C(2)-H(7) bond length is 0.86 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(4), and one O(5) atom. The C(3)-C(5) bond length is 1.51 Å. The C(3)-O(4) bond length is 1.27 Å. The C(3)-O(5) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(6) atom. The C(4)-C(10) bond length is 1.51 Å. The C(4)-C(6) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(7) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(9) atom. The C(6)-H(9) bond length is 0.96 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(8) atom. The C(7)-H(8) bond length is 0.97 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(6) atom. The C(8)-O(1) bond length is 1.29 Å. The C(8)-O(6) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a 2-coordinate geometry to one N(2) and one H(1) atom. The C(9)-N(2) bond length is 1.34 Å. The C(9)-H(1) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(7) atom. The C(10)-O(2) bond length is 1.27 Å. The C(10)-O(7) bond length is 1.24 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(2) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-H(2) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(1), and one H(3) atom. The C(12)-N(1) bond length is 1.34 Å. The C(12)-H(3) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded to one H(5); two equivalent H(4,6); and one O(3) atom to form CH3O tetrahedra that share a cornercorner with one Cu(2)NO4 square pyramid. The C(13)-H(5) bond length is 0.96 Å. Both C(13)-H(4,6) bond lengths are 0.96 Å. The C(13)-O(3) bond length is 1.45 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(12), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(2), one C(9), and one N(1) atom. There are eight 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(11) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(4,6) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(2) 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(6) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one Cu(2), and one C(8) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one C(10) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one C(13) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(10) atom. Linkers: 17 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1 ,4 [CH]1C=CN=N1 ,3 [O][C]c1cc(C([O])=O)cc(C([O])=O)c1 ,12 C1=C[N]N=C1 ,3 [O]C(=O)c1cc([C]=O)cc(C([O])=O)c1 ,8 [CH]1C=NN=C1 ,1 [O][C]c1cc([C]=O)cc(C([O])=O)c1. Metal clusters: 4 CO[Cu@@]1(O[C]=O)=N[N][Cu](O[C]=O)O[C]O[Cu@@](OC)(O[C]=O)=N[N][Cu](O[C]=O)O[C]O[Cu@](OC)(O[C]=O)=N[N][Cu](O[C]=O)O[C]O[Cu@@](OC)(O[C]=O)=N[N][Cu](O[C]=O)O[C]O[Cu@](OC)(O[C]=O)=N[N][Cu](O[C]=O)O[C]O[Cu@@](OC)(O[C]=O)=N[N][Cu](O[C]=O)O[C]O1. RCSR code: fcu. The MOF has largest included sphere 8.75 A, density 1.17 g/cm3, surface area 3691.39 m2/g, accessible volume 0.55 cm3/g

SALLAT_clean

CdC8H4(N3O)2 crystallizes in the monoclinic C2/c space group. Cd(1) is bonded in an octahedral geometry to two equivalent N(2), two equivalent N(3), and two equivalent O(1) atoms. Both Cd(1)-N(2) bond lengths are 2.34 Å. Both Cd(1)-N(3) bond lengths are 2.31 Å. Both Cd(1)-O(1) bond lengths are 2.29 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one O(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-N(1) bond length is 1.32 Å. The C(1)-O(1) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted linear geometry to one C(2) and one N(2) atom. The C(3)-N(2) bond length is 1.15 Å. In the fourth C site, C(4) is bonded in a distorted linear geometry to one C(2) and one N(3) atom. The C(4)-N(3) bond length is 1.15 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1) and two equivalent H(1,2) atoms. Both N(1)-H(1,2) bond lengths are 0.86 Å. In the second N site, N(2) is bonded in a linear geometry to one Cd(1) and one C(3) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Cd(1) and one C(4) atom. H(1,2) is bonded in a single-bond geometry to one N(1) atom. O(1) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. Linkers: 4 N#C[C](C#N)C(N)=O. Metal clusters: 2 [Cd]. The MOF has largest included sphere 4.08 A, density 1.49 g/cm3, surface area 3837.37 m2/g, accessible volume 0.28 cm3/g

YOYPAF_clean

Ni2C45H21(N2O)6(CH)18 crystallizes in the trigonal P-31c space group. The structure consists of thirty-six 02329_fluka molecules inside a Ni2C45H21(N2O)6 framework. In the Ni2C45H21(N2O)6 framework, Ni(1) is bonded in an octahedral geometry to three equivalent N(2) and three equivalent O(1) atoms. All Ni(1)-N(2) bond lengths are 2.14 Å. All Ni(1)-O(1) bond lengths are 2.04 Å. There are nine inequivalent C sites. In the first C site, C(12) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(7) atom. Both C(12)-C(2) bond lengths are 1.38 Å. The C(12)-H(7) bond length is 0.93 Å. In the second C site, C(1) is bonded in a single-bond geometry to one C(11), one C(2), and one H(1) atom. The C(1)-C(11) bond length is 1.39 Å. The C(1)-C(2) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.93 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(12), and one N(1) atom. The C(2)-N(1) bond length is 1.44 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(3)-N(1) bond length is 1.36 Å. The C(3)-N(2) bond length is 1.32 Å. The C(3)-H(2) bond length is 0.93 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(9) and one N(2) atom. The C(4)-C(9) bond length is 1.40 Å. The C(4)-N(2) bond length is 1.39 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(6) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a 3-coordinate geometry to one C(4), one C(8), and one N(1) atom. The C(9)-N(1) bond length is 1.39 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11) and two equivalent O(1) atoms. The C(10)-C(11) bond length is 1.51 Å. Both C(10)-O(1) bond lengths are 1.26 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(9) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(3), and one C(4) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(10) atom. Linkers: 6 [O]C(=O)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1. Metal clusters: 2 [C]1O[Ni]2O[C]O[Ni](O1)O[C]O2. The MOF has largest included sphere 6.56 A, density 1.14 g/cm3, surface area 4332.06 m2/g, accessible volume 0.39 cm3/g

QUMFAG_clean

CdC8H6(NO)2CH(C5H4O)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 02329_fluka molecules, four 3-methoxy-2-methylprop-1-ene molecules, and one CdC8H6(NO)2 cluster. In the CdC8H6(NO)2 cluster, Cd(1) is bonded to one N(1), one N(2), one O(1), and two equivalent O(2) atoms to form distorted edge-sharing CdN2O3 square pyramids. The Cd(1)-N(1) bond length is 2.33 Å. The Cd(1)-N(2) bond length is 2.39 Å. The Cd(1)-O(1) bond length is 2.36 Å. There is one shorter (2.46 Å) and one longer (2.49 Å) Cd(1)-O(2) bond length. There are 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(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(11)-N(1) bond length is 1.34 Å. The C(11)-H(7) bond length is 0.93 Å. In the sixth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(12)-N(1) bond length is 1.32 Å. The C(12)-H(8) bond length is 0.93 Å. In the seventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(17)-N(2) bond length is 1.35 Å. The C(17)-H(13) bond length is 0.93 Å. In the eighth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(18)-N(2) bond length is 1.35 Å. The C(18)-H(14) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(11), and one C(12) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(17), and one C(18) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) 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(8) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(18) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cd(1) and one C(1) atom. Linkers: 2 [O]C(=O)c1ccc(OCc2ccncc2)c(OCc2ccncc2)c1. Metal clusters: 1 [C]1O[Cd]O1.[C]1O[Cd]O1. The MOF has largest included sphere 5.75 A, density 1.23 g/cm3, surface area 3990.69 m2/g, accessible volume 0.42 cm3/g

RAVVIU01_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 2.09 Å. The Co(1)-O(11) bond length is 2.07 Å. The Co(1)-O(3) bond length is 2.08 Å. The Co(1)-O(5) bond length is 2.12 Å. The Co(1)-O(7) bond length is 2.12 Å. The Co(1)-O(9) bond length is 2.05 Å. In the second Co site, Co(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form edge-sharing CoO6 octahedra. The Co(2)-O(1) bond length is 2.10 Å. The Co(2)-O(12) bond length is 2.04 Å. The Co(2)-O(2) bond length is 2.05 Å. The Co(2)-O(3) bond length is 2.08 Å. The Co(2)-O(5) bond length is 2.11 Å. The Co(2)-O(7) bond length is 2.12 Å. In the third Co site, Co(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Co(3)-O(4) bond lengths are 2.09 Å. Both Co(3)-O(6) bond lengths are 2.06 Å. Both Co(3)-O(9) bond lengths are 2.11 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Co(4)-O(10) bond lengths are 2.07 Å. Both Co(4)-O(11) bond lengths are 2.11 Å. Both Co(4)-O(8) bond lengths are 2.07 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.95 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.89 Å. 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 trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.94 Å. The C(3)-O(5) bond length is 1.26 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(6), one O(7), and one O(8) atom. The C(4)-H(6) bond length is 1.00 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.90 Å. The C(5)-O(10) bond length is 1.22 Å. The C(5)-O(9) bond length is 1.29 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(4), one O(11), and one O(12) atom. The C(6)-H(4) 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(6) 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(4) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), 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(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(3) 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 distorted bent 120 degrees geometry to one Co(3) 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(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Co]. The MOF has largest included sphere 4.60 A, density 1.86 g/cm3, surface area 2470.57 m2/g, accessible volume 0.25 cm3/g

IPICOA_clean

Zn3P4(HO3)4 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Zn(1)-O(1) bond length is 1.92 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.93 Å. The Zn(1)-O(5) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. Both Zn(2)-O(2) bond lengths are 1.90 Å. Both Zn(2)-O(6) bond lengths are 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-H(1) bond length is 1.34 Å. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.51 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(2)-H(2) bond length is 1.34 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.53 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Zn]. The MOF has largest included sphere 5.44 A, density 1.58 g/cm3, surface area 3106.52 m2/g, accessible volume 0.37 cm3/g

WILNEL01_clean

FeH18(CN2)12(CH2)3 is Indium-derived structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of eighteen 02329_fluka molecules and six FeH18(CN2)12 clusters. In three of the FeH18(CN2)12 clusters, Fe(1) is bonded in an octahedral geometry to three equivalent N(16) and three equivalent N(8) atoms. All Fe(1)-N(16) bond lengths are 2.03 Å. All Fe(1)-N(8) bond lengths are 2.04 Å. There are four inequivalent C sites. In the first C site, C(10) is bonded in a 3-coordinate geometry to one N(14) and two equivalent H(15,16) atoms. The C(10)-N(14) bond length is 1.47 Å. Both C(10)-H(15,16) bond lengths are 0.99 Å. In the second C site, C(7) is bonded in a 3-coordinate geometry to one N(6) and two equivalent H(9,10) atoms. The C(7)-N(6) bond length is 1.45 Å. Both C(7)-H(9,10) bond lengths are 0.99 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one N(5), one N(8), and one H(2) atom. The C(2)-N(5) bond length is 1.32 Å. The C(2)-N(8) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(13), one N(16), and one H(4) atom. The C(4)-N(13) bond length is 1.32 Å. The C(4)-N(16) bond length is 1.35 Å. The C(4)-H(4) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(5) is bonded in a water-like geometry to one C(2) and one N(6) atom. The N(5)-N(6) bond length is 1.33 Å. In the second N site, N(6) is bonded in a distorted single-bond geometry to one C(7), one N(5), and one N(7) atom. The N(6)-N(7) bond length is 1.32 Å. In the third 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 1.32 Å. In the fourth N site, N(8) is bonded in a 3-coordinate geometry to one Fe(1), one C(2), and one N(7) atom. In the fifth N site, N(13) is bonded in a water-like geometry to one C(4) and one N(14) atom. The N(13)-N(14) bond length is 1.32 Å. In the sixth N site, N(14) is bonded in a distorted single-bond geometry to one C(10), one N(13), and one N(15) atom. The N(14)-N(15) bond length is 1.32 Å. In the seventh N site, N(15) is bonded in a water-like geometry to one N(14) and one N(16) atom. The N(15)-N(16) bond length is 1.31 Å. In the eighth N site, N(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(4), and one N(15) atom. There are four inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(9,10) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(15,16) is bonded in a single-bond geometry to one C(10) atom. In three of the FeH18(CN2)12 clusters, Fe(2) is bonded in an octahedral geometry to three equivalent N(12) and three equivalent N(4) atoms. All Fe(2)-N(12) bond lengths are 2.01 Å. All Fe(2)-N(4) bond lengths are 2.04 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(4), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(8) is bonded in a 3-coordinate geometry to one N(10) and two equivalent H(11,12) atoms. The C(8)-N(10) bond length is 1.47 Å. Both C(8)-H(11,12) bond lengths are 0.99 Å. In the third C site, C(5) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(5,6) atoms. The C(5)-N(2) bond length is 1.47 Å. Both C(5)-H(5,6) bond lengths are 0.99 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one N(12), one N(9), and one H(3) atom. The C(3)-N(12) bond length is 1.34 Å. The C(3)-N(9) bond length is 1.32 Å. The C(3)-H(3) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(11) is bonded in a water-like geometry to one N(10) and one N(12) atom. The N(11)-N(10) bond length is 1.32 Å. The N(11)-N(12) bond length is 1.33 Å. In the second N site, N(1) is bonded in a distorted water-like geometry to one C(1) and one N(2) atom. The N(1)-N(2) bond length is 1.33 Å. In the third N site, N(2) is bonded in a distorted trigonal planar geometry to one C(5), one N(1), and one N(3) atom. The N(2)-N(3) bond length is 1.31 Å. In the fourth N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.33 Å. In the fifth N site, N(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(1), and one N(3) atom. In the sixth N site, N(9) is bonded in a water-like geometry to one C(3) and one N(10) atom. The N(9)-N(10) bond length is 1.33 Å. In the seventh N site, N(10) is bonded in a distorted trigonal planar geometry to one C(8), one N(11), and one N(9) atom. In the eighth N site, N(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(3), and one N(11) 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(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(11,12) is bonded in a single-bond geometry to one C(8) atom. Linkers: 17 c1nnn(CCCn2ncnn2)n1 ,1 C1=N[N]N(CCCN2[N]C=N[N]2)[N]1. Metal clusters: 6 [Fe]. The MOF has largest included sphere 4.83 A, density 1.10 g/cm3, surface area 4797.14 m2/g, accessible volume 0.39 cm3/g

KUTRIC_clean

CoZn3C36H15(N2O5)3(CH)6 crystallizes in the monoclinic P2_1/c space group. The structure consists of twenty-four 02329_fluka molecules inside a CoZn3C36H15(N2O5)3 framework. In the CoZn3C36H15(N2O5)3 framework, 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 1.93 Å. The Co(1)-N(2) bond length is 1.93 Å. The Co(1)-N(3) bond length is 1.94 Å. The Co(1)-N(4) bond length is 1.95 Å. The Co(1)-N(5) bond length is 1.94 Å. The Co(1)-N(6) bond length is 1.94 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(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 Zn(1)-O(2) bond length is 2.45 Å. The Zn(1)-O(3) bond length is 1.99 Å. The Zn(1)-O(4) bond length is 1.94 Å. The Zn(1)-O(5) bond length is 1.96 Å. The Zn(1)-O(6) bond length is 2.08 Å. In the second Zn site, Zn(2) is bonded in a distorted T-shaped geometry to one O(12), one O(14), and one O(8) atom. The Zn(2)-O(12) bond length is 2.05 Å. The Zn(2)-O(14) bond length is 2.27 Å. The Zn(2)-O(8) bond length is 2.02 Å. In the third Zn site, Zn(3) is bonded in a 3-coordinate geometry to one O(11), one O(14), and one O(9) atom. The Zn(3)-O(11) bond length is 2.10 Å. The Zn(3)-O(14) bond length is 2.08 Å. The Zn(3)-O(9) bond length is 1.98 Å. There are thirty-six inequivalent C sites. In the first C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(18) atom. The C(31)-C(32) bond length is 1.37 Å. The C(31)-H(18) bond length is 0.93 Å. In the second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one N(5) atom. The C(32)-C(33) bond length is 1.49 Å. The C(32)-N(5) bond length is 1.35 Å. In the third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(6), and one O(15) atom. The C(33)-N(6) bond length is 1.32 Å. The C(33)-O(15) bond length is 1.24 Å. In the fourth C site, C(34) is bonded in a distorted single-bond geometry to one N(6) atom. The C(34)-N(6) bond length is 1.44 Å. In the fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(36) and one H(19) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-H(19) bond length is 0.93 Å. In the sixth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(39) atom. The C(36)-C(37) bond length is 1.38 Å. The C(36)-C(39) bond length is 1.50 Å. In the seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(36), one C(40), and one H(20) atom. The C(37)-C(40) bond length is 1.38 Å. The C(37)-H(20) bond length is 0.93 Å. In the eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(40) and one H(21) atom. The C(38)-C(40) bond length is 1.38 Å. The C(38)-H(21) bond length is 0.93 Å. In the ninth C site, C(39) is bonded in a bent 120 degrees geometry to one C(36), one O(2), and one O(3) atom. The C(39)-O(2) bond length is 1.23 Å. The C(39)-O(3) bond length is 1.27 Å. In the tenth C site, C(40) is bonded in a trigonal planar geometry to one C(37), one C(38), and one C(41) atom. The C(40)-C(41) bond length is 1.50 Å. In the eleventh C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(8), and one O(9) atom. The C(41)-O(8) bond length is 1.24 Å. The C(41)-O(9) bond length is 1.25 Å. In the twelfth C site, C(42) is bonded in a bent 120 degrees geometry to one C(23), one O(4), and one O(7) atom. The C(42)-C(23) bond length is 1.51 Å. The C(42)-O(4) bond length is 1.27 Å. The C(42)-O(7) bond length is 1.23 Å. In the thirteenth 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 fourteenth C site, C(5) is bonded in a distorted single-bond geometry to one N(1) atom. The C(5)-N(1) bond length is 1.34 Å. In the fifteenth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(1) atom. The C(6)-N(2) bond length is 1.32 Å. The C(6)-O(1) bond length is 1.24 Å. In the sixteenth C site, C(7) is bonded in a distorted single-bond geometry to one N(2) atom. The C(7)-N(2) bond length is 1.42 Å. In the seventeenth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(13) bond length is 1.52 Å. In the nineteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(6) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(6) bond length is 0.93 Å. In the twentieth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(14) bond length is 1.51 Å. In the twenty-first C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the twenty-second C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(11), and one O(12) atom. The C(13)-O(11) bond length is 1.25 Å. The C(13)-O(12) bond length is 1.26 Å. In the twenty-third C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(5) atom. The C(14)-O(10) bond length is 1.22 Å. The C(14)-O(5) bond length is 1.27 Å. In the twenty-fourth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(15)-N(3) bond length is 1.35 Å. The C(15)-H(8) bond length is 0.93 Å. In the twenty-fifth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-H(10) bond length is 0.93 Å. In the twenty-sixth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one H(11) atom. The C(18)-C(19) bond length is 1.37 Å. The C(18)-H(11) bond length is 0.93 Å. In the twenty-seventh C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one N(3) atom. The C(19)-N(3) bond length is 1.34 Å. In the twenty-eighth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one O(13) atom. The C(20)-N(4) bond length is 1.31 Å. The C(20)-O(13) bond length is 1.25 Å. In the twenty-ninth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one C(26), and one N(4) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(26) bond length is 1.40 Å. The C(21)-N(4) bond length is 1.44 Å. In the thirtieth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(12) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-H(12) bond length is 0.93 Å. In the thirty-first C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(42) atom. The C(23)-C(24) bond length is 1.38 Å. In the thirty-second 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 1.39 Å. The C(24)-H(13) bond length is 0.93 Å. In the thirty-third C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(27) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-C(27) bond length is 1.50 Å. In the thirty-fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(21), one C(25), and one H(14) atom. The C(26)-H(14) bond length is 0.93 Å. In the thirty-fifth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(14), and one O(6) atom. The C(27)-O(14) bond length is 1.28 Å. The C(27)-O(6) bond length is 1.25 Å. In the thirty-sixth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(15) atom. The C(28)-N(5) bond length is 1.34 Å. The C(28)-H(15) 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 Co(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(6), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(15), and one C(19) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(20), and one C(21) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(28), and one C(32) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(33), and one C(34) 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(5) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(35) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(37) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(38) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(6) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(39) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(39) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(42) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(27) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(42) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(41) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(41) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(13) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(13) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(20) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Zn(2), one Zn(3), and one C(27) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(33) atom. Linkers: 12 [O]C(=O)c1cc([N]C(=O)c2ccccn2)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Zn](O[C]O[Zn]1O[C]O[Zn]O[C]O1)(O[C]=O)O[C]=O ,4 [Co]. RCSR code: nov. The MOF has largest included sphere 5.39 A, density 1.35 g/cm3, surface area 3785.67 m2/g, accessible volume 0.33 cm3/g

ZIGWUJ_clean

Mn3C21NH11S3O13CH2 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a Mn3C21NH11S3O13 framework. In the Mn3C21NH11S3O13 framework, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one O(11), one O(13), one O(5), and one O(6) atom. The Mn(1)-O(11) bond length is 2.12 Å. The Mn(1)-O(13) bond length is 2.26 Å. The Mn(1)-O(5) bond length is 2.12 Å. The Mn(1)-O(6) bond length is 2.12 Å. In the second Mn site, Mn(2) is bonded in a trigonal bipyramidal geometry to one O(1), one O(10), one O(13), one O(3), and one O(4) atom. The Mn(2)-O(1) bond length is 2.15 Å. The Mn(2)-O(10) bond length is 2.15 Å. The Mn(2)-O(13) bond length is 2.30 Å. The Mn(2)-O(3) bond length is 2.10 Å. The Mn(2)-O(4) bond length is 2.08 Å. In the third Mn site, Mn(3) is bonded in a distorted trigonal bipyramidal geometry to one O(12), one O(2), one O(7), one O(8), and one O(9) atom. The Mn(3)-O(12) bond length is 2.10 Å. The Mn(3)-O(2) bond length is 2.08 Å. The Mn(3)-O(7) bond length is 2.09 Å. The Mn(3)-O(8) bond length is 2.13 Å. The Mn(3)-O(9) bond length is 2.14 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a water-like geometry to one C(4) and two equivalent H(1,2) atoms. The C(1)-C(4) bond length is 1.43 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(3,4) atoms. The C(2)-N(1) bond length is 1.48 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one O(13) atom. The C(4)-N(1) bond length is 1.32 Å. The C(4)-O(13) bond length is 1.23 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(5)-C(8) bond length is 1.35 Å. The C(5)-H(8) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(22) and one H(9) atom. The C(6)-C(22) bond length is 1.37 Å. The C(6)-H(9) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(20) and one H(10) atom. The C(7)-C(20) bond length is 1.37 Å. The C(7)-H(10) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one S(1) atom. The C(8)-C(11) bond length is 1.48 Å. The C(8)-S(1) bond length is 1.72 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(9)-C(16) bond length is 1.36 Å. The C(9)-H(11) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(12) and one H(12) atom. The C(10)-C(12) bond length is 1.36 Å. The C(10)-H(12) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.25 Å. The C(11)-O(2) bond length is 1.25 Å. In the eleventh C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(19), and one S(2) atom. The C(12)-C(19) bond length is 1.48 Å. The C(12)-S(2) bond length is 1.72 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(17) and one H(13) atom. The C(13)-C(17) bond length is 1.36 Å. The C(13)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(4), and one O(7) atom. The C(14)-C(20) bond length is 1.47 Å. The C(14)-O(4) bond length is 1.25 Å. The C(14)-O(7) bond length is 1.26 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(12), and one O(5) atom. The C(15)-C(16) bond length is 1.49 Å. The C(15)-O(12) bond length is 1.25 Å. The C(15)-O(5) bond length is 1.25 Å. In the fifteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(9), and one S(1) atom. The C(16)-S(1) bond length is 1.71 Å. In the sixteenth C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(21), and one S(3) atom. The C(17)-C(21) bond length is 1.49 Å. The C(17)-S(3) bond length is 1.71 Å. In the seventeenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(6), and one O(8) atom. The C(18)-C(22) bond length is 1.48 Å. The C(18)-O(6) bond length is 1.28 Å. The C(18)-O(8) bond length is 1.25 Å. In the eighteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(19)-O(10) bond length is 1.27 Å. The C(19)-O(9) bond length is 1.24 Å. In the nineteenth C site, C(20) is bonded in a trigonal planar geometry to one C(14), one C(7), and one S(3) atom. The C(20)-S(3) bond length is 1.71 Å. In the twentieth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(11), and one O(3) atom. The C(21)-O(11) bond length is 1.25 Å. The C(21)-O(3) bond length is 1.24 Å. In the twenty-first C site, C(22) is bonded in a trigonal planar geometry to one C(18), one C(6), and one S(2) atom. The C(22)-S(2) bond length is 1.71 Å. N(1) is bonded in a trigonal planar geometry to one C(2), one C(4), and one H(7) atom. The N(1)-H(7) bond length is 0.86 Å. There are nine inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(7) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(16) and one C(8) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(12) and one C(22) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(17) and one C(20) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(11) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(3) and one C(11) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(21) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(14) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mn(1) and one C(18) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(14) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Mn(3) and one C(18) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(19) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(19) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(21) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one C(15) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(4) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 12 [Mn]. The MOF has largest included sphere 5.42 A, density 1.32 g/cm3, surface area 3701.72 m2/g, accessible volume 0.40 cm3/g

RUWZIU_clean

(NiC18H30(N3O2)2)2(CH)8C9H8O4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules; four 1,3-dimethoxy-2,2-bis(methoxymethyl)propane molecules; and eight NiC18H30(N3O2)2 clusters. In four of the NiC18H30(N3O2)2 clusters, Ni(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(4) atoms to form NiN4O2 octahedra that share corners with two equivalent C(1)H2N2 tetrahedra and corners with two equivalent C(2)H2N2 tetrahedra. Both Ni(1)-N(1) bond lengths are 2.06 Å. Both Ni(1)-N(2) bond lengths are 2.06 Å. Both Ni(1)-O(4) bond lengths are 2.14 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded to one N(1); one N(3); and two equivalent H(3,4) atoms to form CH2N2 tetrahedra that share a cornercorner with one Ni(1)N4O2 octahedra, a cornercorner with one C(2)H2N2 tetrahedra, and a cornercorner with one C(5)H3N tetrahedra. The corner-sharing octahedral tilt angles are 66°. The C(1)-N(1) bond length is 1.48 Å. The C(1)-N(3) bond length is 1.45 Å. Both C(1)-H(3,4) bond lengths are 0.97 Å. In the second C site, C(2) is bonded to one N(2); one N(3); and two equivalent H(5,6) atoms to form CH2N2 tetrahedra that share a cornercorner with one Ni(1)N4O2 octahedra, a cornercorner with one C(1)H2N2 tetrahedra, and a cornercorner with one C(5)H3N tetrahedra. The corner-sharing octahedral tilt angles are 67°. The C(2)-N(2) bond length is 1.48 Å. The C(2)-N(3) bond length is 1.45 Å. Both C(2)-H(5,6) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(7,8) atoms. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(7,8) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(2), one H(10), and one H(9) atom. The C(4)-N(2) bond length is 1.50 Å. The C(4)-H(10) bond length is 0.97 Å. The C(4)-H(9) bond length is 0.97 Å. In the fifth C site, C(5) is bonded to one N(3); one H(12); and two equivalent H(11,13) atoms to form corner-sharing CH3N tetrahedra. The C(5)-N(3) bond length is 1.47 Å. The C(5)-H(12) bond length is 0.96 Å. Both C(5)-H(11,13) bond lengths are 0.96 Å. In the sixth C site, C(15) is bonded in a single-bond geometry to one C(16) and one H(31) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(31) bond length is 0.93 Å. In the seventh C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(23), and one C(25) atom. The C(16)-C(23) bond length is 1.40 Å. The C(16)-C(25) bond length is 1.51 Å. In the eighth C site, C(23) is bonded in a distorted single-bond geometry to one C(16) and one H(36) atom. The C(23)-H(36) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a bent 120 degrees geometry to one C(16), one O(4), and one O(5) atom. The C(25)-O(4) bond length is 1.26 Å. The C(25)-O(5) bond length is 1.26 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ni(1), one C(1), one C(3), and one H(1) atom to form distorted corner-sharing NNiHC2 tetrahedra. The N(1)-H(1) bond length is 0.98 Å. In the second N site, N(2) is bonded to one Ni(1), one C(2), one C(4), and one H(2) atom to form distorted corner-sharing NNiHC2 tetrahedra. The N(2)-H(2) bond length is 0.98 Å. In the third N site, N(3) is bonded in a trigonal non-coplanar geometry to one C(1), one C(2), and one C(5) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(7,8) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(4) atom. In the eighth H site, H(11,13) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(5) atom. In the tenth H site, H(31) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(36) is bonded in a single-bond geometry to one C(23) atom. There are two 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(25) atom. In the second O site, O(5) is bonded in a single-bond geometry to one C(25) atom. In four of the NiC18H30(N3O2)2 clusters, Ni(2) is bonded to two equivalent N(4), two equivalent N(5), and two equivalent O(2) atoms to form NiN4O2 octahedra that share corners with two equivalent C(7)H2N2 tetrahedra and corners with two equivalent C(9)H2N2 tetrahedra. Both Ni(2)-N(4) bond lengths are 2.06 Å. Both Ni(2)-N(5) bond lengths are 2.06 Å. Both Ni(2)-O(2) bond lengths are 2.14 Å. There are nine inequivalent C sites. In the first C site, C(6) is bonded in a 3-coordinate geometry to one N(5) and two equivalent H(16,17) atoms. The C(6)-N(5) bond length is 1.48 Å. Both C(6)-H(16,17) bond lengths are 0.97 Å. In the second C site, C(8) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(20,21) atoms. The C(8)-N(4) bond length is 1.49 Å. Both C(8)-H(20,21) bond lengths are 0.97 Å. In the third C site, C(9) is bonded to one N(4), one N(6), one H(22), and one H(23) atom to form CH2N2 tetrahedra that share a cornercorner with one Ni(2)N4O2 octahedra, a cornercorner with one C(7)H2N2 tetrahedra, and a cornercorner with one C(10)H3N tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C(9)-N(4) bond length is 1.50 Å. The C(9)-N(6) bond length is 1.44 Å. The C(9)-H(22) bond length is 0.97 Å. The C(9)-H(23) bond length is 0.97 Å. In the fourth C site, C(10) is bonded to one N(6); one H(25); and two equivalent H(24,26) atoms to form corner-sharing CH3N tetrahedra. The C(10)-N(6) bond length is 1.46 Å. The C(10)-H(25) bond length is 0.96 Å. Both C(10)-H(24,26) bond lengths are 0.96 Å. In the fifth C site, C(7) is bonded to one N(5); one N(6); and two equivalent H(18,19) atoms to form CH2N2 tetrahedra that share a cornercorner with one Ni(2)N4O2 octahedra, a cornercorner with one C(9)H2N2 tetrahedra, and a cornercorner with one C(10)H3N tetrahedra. The corner-sharing octahedral tilt angles are 67°. The C(7)-N(5) bond length is 1.50 Å. The C(7)-N(6) bond length is 1.44 Å. Both C(7)-H(18,19) bond lengths are 0.97 Å. In the sixth C site, C(12) is bonded in a trigonal planar geometry to one C(17), one C(21), and one C(24) atom. The C(12)-C(17) bond length is 1.39 Å. The C(12)-C(21) bond length is 1.51 Å. The C(12)-C(24) bond length is 1.39 Å. In the seventh C site, C(17) is bonded in a distorted single-bond geometry to one C(12) and one H(32) atom. The C(17)-H(32) bond length is 0.93 Å. In the eighth C site, C(21) is bonded in a bent 120 degrees geometry to one C(12), one O(2), and one O(3) atom. The C(21)-O(2) bond length is 1.25 Å. The C(21)-O(3) bond length is 1.27 Å. In the ninth C site, C(24) is bonded in a distorted single-bond geometry to one C(12) and one H(37) atom. The C(24)-H(37) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(4) is bonded to one Ni(2), one C(8), one C(9), and one H(14) atom to form distorted corner-sharing NNiHC2 tetrahedra. The N(4)-H(14) bond length is 0.98 Å. In the second N site, N(5) is bonded to one Ni(2), one C(6), one C(7), and one H(15) atom to form distorted corner-sharing NNiHC2 tetrahedra. The N(5)-H(15) bond length is 0.98 Å. In the third N site, N(6) is bonded in a trigonal non-coplanar geometry to one C(10), one C(7), and one C(9) atom. There are eleven inequivalent H sites. In the first H site, H(14) is bonded in a single-bond geometry to one N(4) atom. In the second H site, H(15) is bonded in a single-bond geometry to one N(5) atom. In the third H site, H(16,17) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(18,19) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(20,21) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(22) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(23) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(24,26) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(25) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(32) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(37) is bonded in a single-bond geometry to one C(24) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(21) atom. In the second O site, O(3) is bonded in a single-bond geometry to one C(21) atom. Linkers: 2 [CH]C(=[CH])OCC(COC([CH])=[CH])(COc1ccc(C([O])=O)cc1)COc1ccc(C([O])=O)cc1 ,3 [O]C(=O)c1ccc(OCC(COc2ccc(C([O])=O)cc2)(COc2ccc(C([O])=O)cc2)COc2ccc(C([O])=O)cc2)cc1 ,2 [O]C(=O)c1ccc(OCC(COc2cc[c]cc2)(COc2cc[c]cc2)COc2ccc(C([O])=O)cc2)cc1 ,5 CN1CNCCNCN(C)CNCCNC1 ,1 C[N][CH][NH]1CCN([Ni]1OC(=O)c1ccc(cc1)OCC(COc1ccc(cc1)C(=O)[O])(COc1ccc(cc1)C(=O)[O])COc1ccc(cc1)C(=O)[O])[CH2] ,2 CN1C[N@@H]2CC[N@@H]3[Ni]42([N@@H](C1)CC[N@@H]4CN(C3)C)(OC(=O)c1ccc(cc1)OCC(COc1ccc(cc1)C(=O)[O])([CH])[CH])OC(=O)c1ccc(cc1)OCC(COc1ccc(cc1)C(=O)[O])(COc1ccc(cc1)C(=O)[O])COc1ccc(cc1)C(=O)[O]. Metal clusters: 7 [NH][Ni]([NH])([NH])([NH])(O[C]=O)O[C]=O. The MOF has largest included sphere 6.72 A, density 1.01 g/cm3, surface area 5050.73 m2/g, accessible volume 0.49 cm3/g

TIDLID_clean

CdC6N6H8Cl crystallizes in the orthorhombic Imma space group. Cd(1) is bonded to four equivalent N(1) and two equivalent Cl(1) atoms to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 86°. All Cd(1)-N(1) bond lengths are 2.34 Å. Both Cd(1)-Cl(1) bond lengths are 2.60 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(2), and one H(1) atom. The C(1)-N(1) bond length is 1.31 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 4-coordinate geometry to one C(2), one N(2), and two equivalent H(2) atoms. The C(2)-C(2) bond length is 1.49 Å. The C(2)-N(2) bond length is 1.51 Å. Both C(2)-H(2) bond lengths are 0.97 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.38 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. Cl(1) is bonded in an L-shaped geometry to two equivalent Cd(1) atoms. Linkers: 4 c1nncn1CCn1cnnc1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 4.20 A, density 1.31 g/cm3, surface area 3650.28 m2/g, accessible volume 0.40 cm3/g

INOMIJ_clean

Ca2C13H4(SO5)2CH3 crystallizes in the orthorhombic Pca2_1 space group. The structure consists of four 02329_fluka molecules inside a Ca2C13H4(SO5)2 framework. In the Ca2C13H4(SO5)2 framework, there are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom. The Ca(1)-O(1) bond length is 2.51 Å. The Ca(1)-O(10) bond length is 2.40 Å. The Ca(1)-O(2) bond length is 2.35 Å. The Ca(1)-O(4) bond length is 2.46 Å. The Ca(1)-O(6) bond length is 2.54 Å. The Ca(1)-O(8) bond length is 2.32 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Ca(2)-O(1) bond length is 2.39 Å. The Ca(2)-O(2) bond length is 2.54 Å. The Ca(2)-O(3) bond length is 2.41 Å. The Ca(2)-O(5) bond length is 2.33 Å. The Ca(2)-O(6) bond length is 2.42 Å. The Ca(2)-O(7) bond length is 2.54 Å. The Ca(2)-O(8) bond length is 2.65 Å. The Ca(2)-O(9) bond length is 2.29 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(1)-C(5) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(2)-C(7) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(3)-C(6) bond length is 1.49 Å. The C(3)-O(4) bond length is 1.26 Å. The C(3)-O(5) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(5), one O(2), and one O(7) atom. The C(4)-C(5) bond length is 1.48 Å. The C(4)-O(2) bond length is 1.26 Å. The C(4)-O(7) 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(4), and one S(2) atom. The C(5)-S(2) bond length is 1.72 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(3), and one S(1) atom. The C(6)-C(12) bond length is 1.37 Å. The C(6)-S(1) bond length is 1.72 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(9), and one S(2) atom. The C(7)-C(9) bond length is 1.49 Å. The C(7)-S(2) bond length is 1.72 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(11), and one S(1) atom. The C(8)-C(10) bond length is 1.37 Å. The C(8)-C(11) bond length is 1.48 Å. The C(8)-S(1) bond length is 1.72 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(10), and one O(9) atom. The C(9)-O(10) bond length is 1.26 Å. The C(9)-O(9) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(10)-H(3) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(8), one O(3), and one O(8) atom. The C(11)-O(3) bond length is 1.25 Å. The C(11)-O(8) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(6) 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 bent 120 degrees geometry to one O(1) and one O(6) atom. The C(13)-O(1) bond length is 1.27 Å. The C(13)-O(6) bond length is 1.27 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(6) and one C(8) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(5) and one C(7) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(13) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(2), and one C(4) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ca(2) and one C(11) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Ca(1) and one C(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one C(13) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Ca(2) and one C(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(11) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(9) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ca(1) and one C(9) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 8 [Ca]. The MOF has largest included sphere 7.95 A, density 0.98 g/cm3, surface area 3877.01 m2/g, accessible volume 0.55 cm3/g

IPIJUM_clean

Er2H3(C5O4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 4-coordinate geometry to one O(10), one O(3), one O(5), and one O(6) atom. The Er(1)-O(10) bond length is 2.36 Å. The Er(1)-O(3) bond length is 2.42 Å. The Er(1)-O(5) bond length is 2.25 Å. The Er(1)-O(6) bond length is 2.33 Å. In the second Er site, Er(2) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(11), one O(2), one O(7), one O(8), and one O(9) atom. The Er(2)-O(1) bond length is 2.23 Å. The Er(2)-O(11) bond length is 2.30 Å. The Er(2)-O(2) bond length is 2.30 Å. The Er(2)-O(7) bond length is 2.46 Å. The Er(2)-O(8) bond length is 2.45 Å. The Er(2)-O(9) bond length is 2.33 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.51 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(5) bond length is 1.49 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(7), one C(8), and one C(9) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-C(8) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(7)-C(10) bond length is 1.51 Å. The C(7)-C(8) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(7), and one O(8) atom. The C(9)-O(7) bond length is 1.26 Å. The C(9)-O(8) 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(7), one O(5), and one O(6) atom. The C(10)-O(5) bond length is 1.25 Å. The C(10)-O(6) bond length is 1.24 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(14) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(13) bond length is 1.40 Å. The C(11)-C(14) bond length is 1.50 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(3) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(3) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(15) atom. The C(13)-C(15) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(9) atom. The C(14)-O(10) bond length is 1.26 Å. The C(14)-O(9) bond length is 1.26 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(11), and one O(12) atom. The C(15)-O(11) bond length is 1.25 Å. The C(15)-O(12) bond length is 1.24 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(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Er(2) and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one C(5) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Er(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Er(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Er(2) and one C(9) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Er(2) and one C(9) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Er(2) and one C(15) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(15) atom. Linkers: 3 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 4 [Er]. The MOF has largest included sphere 5.59 A, density 1.74 g/cm3, surface area 2604.99 m2/g, accessible volume 0.28 cm3/g

FEZREJ_clean

Ba2CdC14H6(NO7)2(CH)2 crystallizes in the tetragonal P4_12_12 space group. The structure consists of eight 02329_fluka molecules inside a Ba2CdC14H6(NO7)2 framework. In the Ba2CdC14H6(NO7)2 framework, Ba(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms. The Ba(1)-O(2) bond length is 2.89 Å. The Ba(1)-O(3) bond length is 2.89 Å. The Ba(1)-O(4) bond length is 2.81 Å. The Ba(1)-O(6) bond length is 2.67 Å. The Ba(1)-O(7) bond length is 2.80 Å. There is one shorter (2.81 Å) and one longer (2.85 Å) Ba(1)-O(1) bond length. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Both Cd(1)-O(4) bond lengths are 2.39 Å. Both Cd(1)-O(5) bond lengths are 2.36 Å. Both Cd(1)-O(6) bond lengths are 2.70 Å. Both Cd(1)-O(7) bond lengths are 2.30 Å. There are seven 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 1.38 Å. The C(1)-C(7) bond length is 1.49 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) 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 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(4), and one O(5) atom. The C(7)-O(4) bond length is 1.26 Å. The C(7)-O(5) bond length is 1.25 Å. In the seventh C site, C(8) is bonded in a bent 120 degrees geometry to one C(3), one O(6), and one O(7) atom. The C(8)-O(6) bond length is 1.25 Å. The C(8)-O(7) bond length is 1.28 Å. N(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The N(1)-O(1) bond length is 1.27 Å. The N(1)-O(2) bond length is 1.23 Å. The N(1)-O(3) bond length is 1.23 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one N(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one N(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ba(1) and one N(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ba(1), one Cd(1), and one C(7) 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 a 3-coordinate geometry to one Ba(1), one Cd(1), and one C(8) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Cd(1), and one C(8) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Ba] ,4 [Cd]. The MOF has largest included sphere 6.81 A, density 1.32 g/cm3, surface area 3018.49 m2/g, accessible volume 0.48 cm3/g

XIFLOP_clean

CdC8(NO2)2 crystallizes in the tetragonal P4_2/nmc space group. Cd(1) is bonded to two equivalent N(1) and four equivalent O(2) atoms to form distorted edge-sharing CdN2O4 pentagonal pyramids. Both Cd(1)-N(1) bond lengths are 2.27 Å. There are two shorter (2.28 Å) and two longer (2.45 Å) Cd(1)-O(2) bond lengths. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.46 Å. The C(1)-O(1) bond length is 1.28 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), one C(2), and one N(1) atom. The C(2)-C(2) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.37 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(4) atom. The C(3)-C(4) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(4)-C(5) bond length is 1.47 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4) and two equivalent N(1) atoms. Both C(5)-N(1) bond lengths are 1.34 Å. N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(2), and one C(5) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one C(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 7 [C][C]([C])C1=NC(C([O])=O)=C(C([O])=O)[N]1. Metal clusters: 8 [Cd]. The MOF has largest included sphere 3.92 A, density 2.23 g/cm3, surface area 2855.22 m2/g, accessible volume 0.12 cm3/g

VIGNOQ_clean

NaAg7H18(C7N6)4C2NH2 crystallizes in the triclinic P-1 space group. The structure consists of two dimethylamine molecules inside a NaAg7H18(C7N6)4 framework. In the NaAg7H18(C7N6)4 framework, Na(1) is bonded in a distorted single-bond geometry to one Ag(2) and one N(20) atom. The Na(1)-Ag(2) bond length is 2.79 Å. The Na(1)-N(20) bond length is 2.35 Å. There are seven inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted trigonal planar geometry to one N(12), one N(17), and one N(21) atom. The Ag(1)-N(12) bond length is 2.25 Å. The Ag(1)-N(17) bond length is 2.38 Å. The Ag(1)-N(21) bond length is 2.21 Å. In the second Ag site, Ag(2) is bonded in a distorted tetrahedral geometry to one Na(1), one N(11), one N(15), and one N(3) atom. The Ag(2)-N(11) bond length is 2.39 Å. The Ag(2)-N(15) bond length is 2.35 Å. The Ag(2)-N(3) bond length is 2.28 Å. In the third Ag site, Ag(3) is bonded in a trigonal planar geometry to one N(10), one N(25), and one N(5) atom. The Ag(3)-N(10) bond length is 2.33 Å. The Ag(3)-N(25) bond length is 2.27 Å. The Ag(3)-N(5) bond length is 2.22 Å. In the fourth Ag site, Ag(4) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one N(13), and one N(18) atom. The Ag(4)-N(1) bond length is 2.18 Å. The Ag(4)-N(13) bond length is 2.18 Å. The Ag(4)-N(18) bond length is 2.49 Å. In the fifth Ag site, Ag(5) is bonded in a linear geometry to one N(14) and one N(7) atom. The Ag(5)-N(14) bond length is 2.20 Å. The Ag(5)-N(7) bond length is 2.13 Å. In the sixth Ag site, Ag(6) is bonded in a bent 120 degrees geometry to one N(16) and one N(22) atom. The Ag(6)-N(16) bond length is 2.29 Å. The Ag(6)-N(22) bond length is 2.16 Å. In the seventh Ag site, Ag(7) is bonded in a linear geometry to one N(19) and one N(24) atom. The Ag(7)-N(19) bond length is 2.10 Å. The Ag(7)-N(24) bond length is 2.14 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(25) atom. The C(1)-C(2) bond length is 1.45 Å. The C(1)-N(1) bond length is 1.38 Å. The C(1)-N(25) bond length is 1.30 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 1.27 Å. The C(2)-C(6) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(5), and one N(8) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-N(5) bond length is 1.34 Å. The C(7)-N(8) bond length is 1.34 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.30 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(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.30 Å. The C(9)-H(5) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(9), and one H(6) atom. The C(10)-N(9) bond length is 1.43 Å. The C(10)-H(6) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(7) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-H(7) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(9), and one H(8) atom. The C(12)-N(9) bond length is 1.23 Å. The C(12)-H(8) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(10), and one N(13) atom. The C(13)-C(14) bond length is 1.44 Å. The C(13)-N(10) bond length is 1.37 Å. The C(13)-N(13) bond length is 1.33 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(17) bond length is 1.46 Å. In the thirteenth C site, C(15) is bonded in a single-bond geometry to one C(14), one C(16), and one H(9) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(14), and one H(10) atom. The C(16)-N(14) bond length is 1.26 Å. The C(16)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(11) atom. The C(17)-C(18) bond length is 1.33 Å. The C(17)-H(11) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(14), and one H(12) atom. The C(18)-N(14) bond length is 1.32 Å. The C(18)-H(12) 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(20), one N(15), and one N(18) atom. The C(19)-C(20) bond length is 1.54 Å. The C(19)-N(15) bond length is 1.29 Å. The C(19)-N(18) bond length is 1.34 Å. In the eighteenth 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 1.30 Å. The C(20)-C(24) bond length is 1.39 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(13) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-H(13) bond length is 0.93 Å. In the twentieth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one N(19), and one H(14) atom. The C(22)-N(19) bond length is 1.36 Å. The C(22)-H(14) bond length is 0.93 Å. In the twenty-first C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(24), one N(19), and one H(15) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-N(19) bond length is 1.31 Å. The C(23)-H(15) bond length is 0.93 Å. In the twenty-second C site, C(24) is bonded in a distorted single-bond geometry to one C(20), one C(23), and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. In the twenty-third C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(20), and one N(23) atom. The C(25)-C(26) bond length is 1.54 Å. The C(25)-N(20) bond length is 1.34 Å. The C(25)-N(23) bond length is 1.36 Å. In the twenty-fourth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.34 Å. The C(26)-C(29) bond length is 1.37 Å. In the twenty-fifth C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(17) atom. The C(27)-C(28) bond length is 1.42 Å. The C(27)-H(17) bond length is 0.93 Å. In the twenty-sixth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one N(24), and one H(18) atom. The C(28)-N(24) bond length is 1.38 Å. The C(28)-H(18) bond length is 0.93 Å. In the twenty-seventh C site, C(29) is bonded in a distorted single-bond geometry to one C(26), one C(30), and one H(19) atom. The C(29)-C(30) bond length is 1.28 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 trigonal planar geometry to one C(29), one N(24), and one H(20) atom. The C(30)-N(24) bond length is 1.34 Å. The C(30)-H(20) bond length is 0.93 Å. There are twenty-four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ag(4), one C(1), 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 water-like geometry to one N(1) 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 trigonal planar geometry to one Ag(2), one N(2), and one N(25) atom. The N(3)-N(25) bond length is 1.31 Å. In the fourth N site, N(5) is bonded in a 3-coordinate geometry to one Ag(3), one C(7), and one N(6) atom. The N(5)-N(6) bond length is 1.34 Å. In the fifth N site, N(6) is bonded in a water-like geometry to one N(5) and one N(7) atom. The N(6)-N(7) bond length is 1.31 Å. In the sixth N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(5), one N(6), and one N(8) atom. The N(7)-N(8) bond length is 1.36 Å. In the seventh N site, N(8) is bonded in a distorted water-like geometry to one C(7) and one N(7) atom. In the eighth N site, N(9) is bonded in a bent 120 degrees geometry to one C(10) and one C(12) atom. In the ninth N site, N(10) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(13), and one N(11) atom. The N(10)-N(11) bond length is 1.32 Å. In the tenth N site, N(11) is bonded in a trigonal planar geometry to one Ag(2), one N(10), and one N(12) atom. The N(11)-N(12) bond length is 1.32 Å. In the eleventh N site, N(12) is bonded in a distorted trigonal planar geometry to one Ag(1), one N(11), and one N(13) atom. The N(12)-N(13) bond length is 1.35 Å. In the twelfth N site, N(13) is bonded in a 3-coordinate geometry to one Ag(4), one C(13), and one N(12) atom. In the thirteenth N site, N(14) is bonded in a trigonal planar geometry to one Ag(5), one C(16), and one C(18) atom. In the fourteenth N site, N(15) is bonded in a 3-coordinate geometry to one Ag(2), one C(19), and one N(16) atom. The N(15)-N(16) bond length is 1.27 Å. In the fifteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Ag(6), one N(15), and one N(17) atom. The N(16)-N(17) bond length is 1.25 Å. In the sixteenth N site, N(17) is bonded in a trigonal planar geometry to one Ag(1), one N(16), and one N(18) atom. The N(17)-N(18) bond length is 1.38 Å. In the seventeenth N site, N(18) is bonded in a distorted single-bond geometry to one Ag(4), one C(19), and one N(17) atom. In the eighteenth N site, N(19) is bonded in a trigonal planar geometry to one Ag(7), one C(22), and one C(23) atom. In the nineteenth N site, N(20) is bonded in a 3-coordinate geometry to one Na(1), one C(25), and one N(21) atom. The N(20)-N(21) bond length is 1.31 Å. In the twentieth N site, N(21) is bonded in a trigonal planar geometry to one Ag(1), one N(20), and one N(22) atom. The N(21)-N(22) bond length is 1.30 Å. In the twenty-first N site, N(22) is bonded in a distorted trigonal planar geometry to one Ag(6), one N(21), and one N(23) atom. The N(22)-N(23) bond length is 1.35 Å. In the twenty-second N site, N(23) is bonded in a distorted single-bond geometry to one C(25) and one N(22) atom. In the twenty-third N site, N(24) is bonded in a trigonal planar geometry to one Ag(7), one C(28), and one C(30) atom. In the twenty-fourth N site, N(25) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(1), and one N(3) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. Linkers: 8 c1cc(C2=NN=N[N]2)ccn1 ,1 c1cc(C2=N[N]N=N2)ccn1. Metal clusters: 2 [Na] ,14 [Ag]. The MOF has largest included sphere 8.75 A, density 1.43 g/cm3, surface area 3037.06 m2/g, accessible volume 0.38 cm3/g

BUKYAJ_clean

LiC5NH6O2(CH)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules and two LiC5NH6O2 clusters. In each LiC5NH6O2 cluster, Li(1) is bonded to one N(1), one O(2), and two equivalent O(1) atoms to form edge-sharing LiNO3 tetrahedra. The Li(1)-N(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 2.02 Å. Both Li(1)-O(1) bond lengths are 1.90 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one O(1) atom. The C(1)-O(1) bond length is 1.30 Å. In the second C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(5,6,7,8) and one O(2) atom. Both C(6)-H(5,6,7,8) bond lengths are 0.97 Å. The C(6)-O(2) bond length is 1.43 Å. In the third C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(5,6,7,8) and one O(2) atom. Both C(7)-H(5,6,7,8) bond lengths are 0.97 Å. The C(7)-O(2) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(4)-N(1) bond length is 1.34 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 N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Li(1), one C(4), and one C(5) atom. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5,6,7,8) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one C(6), and one C(7) atom. Linkers: 2 C1COCCO1 ,4 [O]c1ccncc1. Metal clusters: 2 [Li][O].[Li][O]. The MOF has largest included sphere 5.10 A, density 0.92 g/cm3, surface area 5595.89 m2/g, accessible volume 0.44 cm3/g

EBEWIT_clean

GdH3(C3O2)3 crystallizes in the tetragonal P4_122 space group. Gd(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 Gd(1)-O(1) bond lengths are 2.33 Å. Both Gd(1)-O(2) bond lengths are 2.35 Å. Both Gd(1)-O(3) bond lengths are 2.33 Å. There are six inequivalent C sites. In the first C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5) and two equivalent O(1) atoms. The C(4)-C(5) bond length is 1.53 Å. Both C(4)-O(1) bond lengths are 1.24 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(2) atoms. Both C(5)-C(2) bond lengths are 1.37 Å. In the third C site, C(6) is bonded in a single-bond geometry to two equivalent C(3) and one H(2) atom. Both C(6)-C(3) 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(3), one O(2), and one O(3) atom. The C(1)-C(3) bond length is 1.49 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.24 Å. In the fifth C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.93 Å. In the sixth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) 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 150 degrees geometry to one Gd(1) and one C(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Gd(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Gd]. The MOF has largest included sphere 6.99 A, density 1.55 g/cm3, surface area 2492.53 m2/g, accessible volume 0.34 cm3/g

YODWUL_clean

Zn7H18(C7O4)6(C5NH3O)6 is Indium-derived structured and crystallizes in the cubic Pm-3 space group. The structure is zero-dimensional and consists of twelve n,n'-dimethylbenzene-1,3-dicarboxamide molecules and one Zn7H18(C7O4)6 cluster. In the Zn7H18(C7O4)6 cluster, there are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 1.91 Å. In the second Zn site, Zn(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Zn(2)-O(2) bond lengths are 1.95 Å. In the third Zn site, Zn(3) is bonded in a trigonal non-coplanar geometry to three equivalent O(3) atoms. All Zn(3)-O(3) bond lengths are 1.91 Å. In the fourth Zn site, Zn(4) is bonded in a trigonal non-coplanar geometry to three equivalent O(4) atoms. All Zn(4)-O(4) bond lengths are 1.94 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 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 1.41 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 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) 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(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.29 Å. The C(7)-O(2) bond length is 1.27 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.30 Å. There are three 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(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 single-bond geometry to one Zn(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(2) and one C(7) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Zn(3) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(4) and one C(8) atom. Linkers: 12 [O]C(=O)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C([O])=O)cc(C([O])=O)c3)c2)cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3 ,8 [C]1O[Zn]2O[C]O[Zn](O1)O[C]O2. The MOF has largest included sphere 23.51 A, density 0.42 g/cm3, surface area 4062.92 m2/g, accessible volume 1.88 cm3/g

AQIQAU_clean

CdC24H14(NO2)2 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight CdC24H14(NO2)2 clusters. Cd(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 Cd(1)-N(1) bond length is 2.27 Å. The Cd(1)-O(1) bond length is 2.34 Å. The Cd(1)-O(2) bond length is 2.43 Å. The Cd(1)-O(3) bond length is 2.51 Å. The Cd(1)-O(4) bond length is 2.29 Å. There are twenty-four inequivalent C sites. In the first C site, C(9) is bonded in a single-bond geometry to one C(22) and one H(4) atom. The C(9)-C(22) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.93 Å. In the second C site, C(11) is bonded in a distorted single-bond geometry to one C(4) and one H(6) atom. The C(11)-C(4) bond length is 1.40 Å. The C(11)-H(6) bond length is 0.93 Å. In the third C site, C(12) is bonded in a single-bond geometry to one C(14), one C(6), and one H(7) atom. The C(12)-C(14) bond length is 1.39 Å. The C(12)-C(6) bond length is 1.39 Å. The C(12)-H(7) bond length is 0.93 Å. In the fourth C site, C(13) is bonded in a distorted single-bond geometry to one C(16) and one H(8,11) atom. The C(13)-C(16) bond length is 1.38 Å. The C(13)-H(8,11) bond length is 0.93 Å. In the fifth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(12), one C(22), and one N(2) atom. The C(14)-C(22) bond length is 1.50 Å. The C(14)-N(2) bond length is 1.32 Å. In the sixth C site, C(15) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(6) atom. The C(15)-C(17) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.40 Å. The C(15)-C(6) bond length is 1.47 Å. In the seventh C site, C(16) is bonded in a trigonal planar geometry to one C(13), one C(19), and one C(8) atom. The C(16)-C(19) bond length is 1.40 Å. The C(16)-C(8) bond length is 1.50 Å. In the eighth C site, C(19) is bonded in a distorted single-bond geometry to one C(16) and one H(8,11) atom. The C(19)-H(8,11) bond length is 0.93 Å. In the ninth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(12) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(12) bond length is 0.93 Å. In the tenth C site, C(22) is bonded in a trigonal planar geometry to one C(14), one C(21), and one C(9) atom. In the eleventh C site, C(18) is bonded in a single-bond geometry to one C(15), one C(3), and one H(10) atom. The C(18)-C(3) bond length is 1.37 Å. The C(18)-H(10) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a trigonal planar geometry to one C(1), one C(23), and one C(24) atom. The C(20)-C(1) bond length is 1.51 Å. The C(20)-C(23) bond length is 1.38 Å. The C(20)-C(24) bond length is 1.37 Å. In the thirteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(23)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(14) atom. The C(24)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(10) is bonded in a single-bond geometry to one C(4) and one H(5) atom. The C(10)-C(4) bond length is 1.39 Å. The C(10)-H(5) bond length is 0.93 Å. In the seventeenth C site, C(1) is bonded in a bent 120 degrees geometry to one C(20), one O(3), and one O(4) atom. The C(1)-O(3) bond length is 1.23 Å. The C(1)-O(4) bond length is 1.24 Å. In the eighteenth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(2)-N(1) bond length is 1.35 Å. The C(2)-H(1) bond length is 0.93 Å. In the nineteenth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(18), one N(1), and one H(2) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(2) bond length is 0.93 Å. In the twentieth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(5) atom. The C(4)-C(5) bond length is 1.49 Å. In the twenty-first C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one N(2) atom. The C(5)-C(7) bond length is 1.40 Å. The C(5)-N(2) bond length is 1.34 Å. In the twenty-second C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(15), and one C(7) atom. The C(6)-C(7) bond length is 1.39 Å. In the twenty-third C site, C(7) is bonded in a single-bond geometry to one C(5), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the twenty-fourth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(1), and one O(2) atom. The C(8)-O(1) bond length is 1.23 Å. The C(8)-O(2) bond length is 1.27 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(2), and one C(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(14) and one C(5) atom. There are thirteen 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(6) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(8,11) is bonded in a single-bond geometry to one C(13) 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(10) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(9) 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(21) atom. In the twelfth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the thirteenth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Cd(1) and one C(8) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cd(1) and one C(8) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cd(1) and one C(1) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Cd(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccncc3)cc(-c3ccc(C([O])=O)cc3)n2)cc1. Metal clusters: 8 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 7.59 A, density 0.86 g/cm3, surface area 4425.37 m2/g, accessible volume 0.75 cm3/g

SEHMAU_clean

Er2Ru2C23H11(N9O5)2CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a Er2Ru2C23H11(N9O5)2 framework. In the Er2Ru2C23H11(N9O5)2 framework, there are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 7-coordinate geometry to one N(11), one N(9), one O(1), one O(2), one O(3), one O(4), and one O(8) atom. The Er(1)-N(11) bond length is 2.35 Å. The Er(1)-N(9) bond length is 2.35 Å. The Er(1)-O(1) bond length is 2.41 Å. The Er(1)-O(2) bond length is 2.28 Å. The Er(1)-O(3) bond length is 2.36 Å. The Er(1)-O(4) bond length is 2.34 Å. The Er(1)-O(8) bond length is 2.43 Å. In the second Er site, Er(2) is bonded in a 6-coordinate geometry to one N(10), one N(12), one N(14), one N(15), one O(5), and one O(6) atom. The Er(2)-N(10) bond length is 2.35 Å. The Er(2)-N(12) bond length is 2.38 Å. The Er(2)-N(14) bond length is 2.38 Å. The Er(2)-N(15) bond length is 2.40 Å. The Er(2)-O(5) bond length is 2.39 Å. The Er(2)-O(6) bond length is 2.50 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in an octahedral geometry to one C(17), one C(18), one C(19), one C(20), one N(1), and one N(3) atom. The Ru(1)-C(17) bond length is 2.03 Å. The Ru(1)-C(18) bond length is 1.96 Å. The Ru(1)-C(19) bond length is 1.97 Å. The Ru(1)-C(20) bond length is 2.02 Å. The Ru(1)-N(1) bond length is 2.11 Å. The Ru(1)-N(3) bond length is 2.11 Å. In the second Ru site, Ru(2) is bonded in an octahedral geometry to one C(21), one C(22), one C(23), one C(24), one N(5), and one N(7) atom. The Ru(2)-C(21) bond length is 2.04 Å. The Ru(2)-C(22) bond length is 1.97 Å. The Ru(2)-C(23) bond length is 1.96 Å. The Ru(2)-C(24) bond length is 2.04 Å. The Ru(2)-N(5) bond length is 2.12 Å. The Ru(2)-N(7) bond length is 2.12 Å. There are twenty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a 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 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one N(2), and one H(3) atom. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one N(2) atom. The C(4)-C(8) bond length is 1.47 Å. The C(4)-N(1) bond length is 1.37 Å. The C(4)-N(2) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(3), and one H(4) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-N(3) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(6) atom. The C(7)-N(4) bond length is 1.34 Å. The C(7)-H(6) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(4), one N(3), and one N(4) atom. The C(8)-N(3) bond length is 1.35 Å. The C(8)-N(4) bond length is 1.33 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(7) atom. The C(9)-N(5) bond length is 1.33 Å. The C(9)-H(7) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(9) atom. The C(11)-N(6) bond length is 1.30 Å. The C(11)-H(9) bond length is 0.95 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(5), and one N(6) atom. The C(12)-C(16) bond length is 1.50 Å. The C(12)-N(5) bond length is 1.32 Å. The C(12)-N(6) bond length is 1.32 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(7), and one H(10) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-N(7) bond length is 1.36 Å. The C(13)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(11) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one N(8), and one H(12) atom. The C(15)-N(8) bond length is 1.33 Å. The C(15)-H(12) bond length is 0.95 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(12), one N(7), and one N(8) atom. The C(16)-N(7) bond length is 1.29 Å. The C(16)-N(8) bond length is 1.31 Å. In the sixteenth C site, C(17) is bonded in a linear geometry to one Ru(1) and one N(9) atom. The C(17)-N(9) bond length is 1.16 Å. In the seventeenth C site, C(18) is bonded in a linear geometry to one Ru(1) and one N(10) atom. The C(18)-N(10) bond length is 1.14 Å. In the eighteenth C site, C(19) is bonded in a linear geometry to one Ru(1) and one N(11) atom. The C(19)-N(11) bond length is 1.16 Å. In the nineteenth C site, C(20) is bonded in a linear geometry to one Ru(1) and one N(12) atom. The C(20)-N(12) bond length is 1.15 Å. In the twentieth C site, C(21) is bonded in a linear geometry to one Ru(2) and one N(13) atom. The C(21)-N(13) bond length is 1.15 Å. In the twenty-first C site, C(22) is bonded in a linear geometry to one Ru(2) and one N(14) atom. The C(22)-N(14) bond length is 1.15 Å. In the twenty-second C site, C(23) is bonded in a linear geometry to one Ru(2) and one N(15) atom. The C(23)-N(15) bond length is 1.15 Å. In the twenty-third C site, C(24) is bonded in a linear geometry to one Ru(2) and one N(16) atom. The C(24)-N(16) bond length is 1.17 Å. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ru(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(3) and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ru(1), one C(5), and one C(8) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ru(2), one C(12), and one C(9) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ru(2), one C(13), and one C(16) atom. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one C(15) and one C(16) atom. In the ninth N site, N(9) is bonded in a linear geometry to one Er(1) and one C(17) atom. In the tenth N site, N(10) is bonded in a bent 150 degrees geometry to one Er(2) and one C(18) atom. In the eleventh N site, N(11) is bonded in a linear geometry to one Er(1) and one C(19) atom. In the twelfth N site, N(12) is bonded in a bent 150 degrees geometry to one Er(2) and one C(20) atom. In the thirteenth N site, N(13) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth N site, N(14) is bonded in a linear geometry to one Er(2) and one C(22) atom. In the fifteenth N site, N(15) is bonded in a bent 150 degrees geometry to one Er(2) and one C(23) atom. In the sixteenth N site, N(16) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. The N(17)-O(5) bond length is 1.29 Å. The N(17)-O(6) bond length is 1.27 Å. The N(17)-O(7) bond length is 1.19 Å. In the eighteenth N site, N(18) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. The N(18)-O(10) bond length is 1.24 Å. The N(18)-O(8) bond length is 1.35 Å. The N(18)-O(9) bond length is 1.24 Å. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(15) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Er(1) and one O(2) atom. The O(1)-O(2) bond length is 0.77 Å. In the second O site, O(2) is bonded in an L-shaped geometry to one Er(1) and one O(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Er(1) and one O(4) atom. The O(3)-O(4) bond length is 0.72 Å. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Er(1) and one O(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Er(2) and one N(17) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Er(2) and one N(17) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(17) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one N(18) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one N(18) and one O(10) atom. The O(9)-O(10) bond length is 1.01 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one N(18) and one O(9) atom. Linkers: 1 [O-][N+]1OO[N+]([O-])OO1. Metal clusters: 4 [Er] ,4 [Ru]. The MOF has largest included sphere 4.17 A, density 1.82 g/cm3, surface area 3165.87 m2/g, accessible volume 0.20 cm3/g

LEVPAF_clean

ZnC6NH4O2(CH)2C6H5O crystallizes in the trigonal R-3 space group. The structure consists of thirty-six 02329_fluka molecules and eighteen C6H5O clusters inside a ZnC6NH4O2 framework. In each C6H5O cluster, there are six inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(6) atom. The C(9)-C(4) bond length is 1.41 Å. The C(9)-C(8) bond length is 1.38 Å. The C(9)-H(6) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.46 Å. The C(3)-H(2) bond length is 0.93 Å. In the third 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. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one O(3) atom. The C(5)-O(3) bond length is 1.35 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(4) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one H(5) atom. The C(8)-H(5) bond length is 0.93 Å. There are five inequivalent H sites. In the first H site, H(11) is bonded in a single-bond geometry to one O(3) atom. The H(11)-O(3) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(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(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. O(3) is bonded in a water-like geometry to one C(5) and one H(11) atom. In the ZnC6NH4O2 framework, Zn(1) is bonded in a trigonal non-coplanar geometry to one N(1), one O(1), and one O(2) atom. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(2) bond length is 1.98 Å. There are six inequivalent C sites. In the first C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(10)-N(1) bond length is 1.33 Å. The C(10)-H(7) bond length is 0.93 Å. In the second C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(8) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(8) bond length is 0.93 Å. In the third C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(13) atom. The C(12)-C(12) bond length is 1.48 Å. The C(12)-C(13) bond length is 1.40 Å. In the fourth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(9) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-H(9) bond length is 0.93 Å. In the fifth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one N(1), and one H(10) atom. The C(14)-N(1) bond length is 1.34 Å. The C(14)-H(10) bond length is 0.93 Å. In the sixth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(14) atom. There are four inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(1) atom. Linkers: 9 c1cc(-c2ccncc2)ccn1. Metal clusters: 18 [Zn]. The MOF has largest included sphere 9.99 A, density 0.81 g/cm3, surface area 4780.82 m2/g, accessible volume 0.75 cm3/g

HAWZEM_clean

Cu(C6H4NO2)2 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Cu(C6H4NO2)2 clusters. Cu(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one O(1), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 2.01 Å. The Cu(1)-N(2) bond length is 2.01 Å. The Cu(1)-O(1) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 2.31 Å. The Cu(1)-O(4) bond length is 1.96 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(6) atom. The C(4)-C(6) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) 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(8), one O(3), and one O(4) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-O(3) bond length is 1.23 Å. The C(7)-O(4) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.37 Å. The C(8)-C(9) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) 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 bent 120 degrees geometry to one N(2) and one H(6) atom. The C(10)-N(2) bond length is 1.32 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(12)-N(2) bond length is 1.32 Å. The C(12)-H(8) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(3), 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(12) 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(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 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(7) atom. Linkers: 7 [O]C(=O)c1ccncc1 ,1 O=[C]c1ccncc1. Metal clusters: 2 O=[C]O[Cu]1O[C]O[Cu](O[C]=O)O[C]O1. The MOF has largest included sphere 4.84 A, density 1.28 g/cm3, surface area 4312.82 m2/g, accessible volume 0.32 cm3/g

HEZSAG_clean

SrCuC10H12(NO4)2 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(3), one O(5), one O(6), and one O(7) atom. The Sr(1)-O(1) bond length is 2.59 Å. The Sr(1)-O(3) bond length is 2.56 Å. The Sr(1)-O(5) bond length is 2.53 Å. The Sr(1)-O(6) bond length is 2.61 Å. The Sr(1)-O(7) bond length is 2.59 Å. Cu(1) is bonded in a distorted octahedral geometry to one N(1), one N(2), one O(2), one O(4), one O(6), and one O(8) atom. The Cu(1)-N(1) bond length is 2.45 Å. The Cu(1)-N(2) bond length is 2.08 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 1.98 Å. The Cu(1)-O(6) bond length is 2.30 Å. The Cu(1)-O(8) bond length is 1.95 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one N(1), one H(1), and one H(2) atom. The C(1)-N(1) bond length is 1.47 Å. The C(1)-H(1) bond length is 1.01 Å. The C(1)-H(2) bond length is 1.01 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(2), one H(3), and one H(4) atom. The C(2)-N(2) bond length is 1.49 Å. The C(2)-H(3) bond length is 1.01 Å. The C(2)-H(4) bond length is 1.01 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(3)-O(1) bond length is 1.25 Å. The C(3)-O(2) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(1), one H(5), and one H(6) atom. The C(4)-N(1) bond length is 1.45 Å. The C(4)-H(5) bond length is 1.01 Å. The C(4)-H(6) bond length is 1.01 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one N(1), one H(7), and one H(8) atom. The C(5)-N(1) bond length is 1.47 Å. The C(5)-H(7) bond length is 1.01 Å. The C(5)-H(8) bond length is 1.01 Å. In the sixth 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 1.24 Å. The C(6)-O(4) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a 4-coordinate geometry to one C(8), one N(2), one H(10), and one H(9) atom. The C(7)-C(8) bond length is 1.52 Å. The C(7)-N(2) bond length is 1.50 Å. The C(7)-H(10) bond length is 1.01 Å. The C(7)-H(9) bond length is 1.01 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.23 Å. The C(8)-O(6) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one N(2), one H(11), and one H(12) atom. The C(9)-N(2) bond length is 1.48 Å. The C(9)-H(11) bond length is 1.01 Å. The C(9)-H(12) bond length is 1.01 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one H(12), one O(7), and one O(8) atom. The C(10)-H(12) bond length is 1.30 Å. The C(10)-O(7) bond length is 1.23 Å. The C(10)-O(8) bond length is 1.28 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one C(1), one C(4), and one C(5) atom. In the second N site, N(2) is bonded in a tetrahedral geometry to one Cu(1), one C(2), one C(7), and one C(9) 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(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(9) is bonded in a distorted single-bond geometry to one C(7) and one H(10) atom. The H(9)-H(10) bond length is 0.73 Å. In the tenth H site, H(10) is bonded in a 2-coordinate geometry to one C(7) and one H(9) atom. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one C(9) atom. In the twelfth H site, H(12) is bonded in a 2-coordinate geometry to one C(10) and one C(9) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one C(6) 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. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Sr(1), one Cu(1), and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Sr(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(10) atom. Linkers: 4 [CH].[H].[O]C(=O)C[N]CCN(CC([O])=O)CC([O])=O.[O][C]=O. Metal clusters: 4 [Sr] ,4 [Cu]. The MOF has largest included sphere 4.01 A, density 1.66 g/cm3, surface area 3452.54 m2/g, accessible volume 0.29 cm3/g

WABVOL_clean

KCu(CO3)2 crystallizes in the cubic Im-3m space group. K(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. All K(1)-O(2) bond lengths are 2.66 Å. 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 2.03 Å. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The C(1)-O(2) bond length is 1.29 Å. Both C(1)-O(1) bond lengths are 1.28 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(1) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. Linkers: 24 [O]C([O])=O. Metal clusters: 12 [K] ,12 [Cu]. The MOF has largest included sphere 5.65 A, density 1.49 g/cm3, surface area 2457.40 m2/g, accessible volume 0.27 cm3/g

IDIXAU_clean

Zn3H14(C12O5)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing ZnO6 octahedra. Both Zn(1)-O(1) bond lengths are 2.04 Å. Both Zn(1)-O(2) bond lengths are 2.13 Å. Both Zn(1)-O(5) bond lengths are 2.13 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O6 octahedra and an edgeedge with one Zn(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. Both Zn(2)-O(1) bond lengths are 2.00 Å. Both Zn(2)-O(3) bond lengths are 1.92 Å. In the third Zn site, Zn(3) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O6 octahedra and an edgeedge with one Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. Both Zn(3)-O(1) bond lengths are 2.01 Å. Both Zn(3)-O(4) bond lengths are 1.93 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(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 1.24 Å. The C(1)-O(3) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(5) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(6) atom. The C(4)-C(4) bond length is 1.44 Å. The C(4)-C(6) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(8), one O(4), and one O(5) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-O(4) bond length is 1.26 Å. The C(7)-O(5) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.37 Å. The C(8)-C(9) bond length is 1.43 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 H(5) atom. The C(9)-C(10) 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 trigonal planar geometry to one C(12), one C(9), and one H(6) atom. The C(10)-C(12) bond length is 1.40 Å. The C(10)-H(6) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(7) atom. The C(11)-C(12) bond length is 1.41 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(10), one C(11), and one C(12) atom. The C(12)-C(12) bond length is 1.42 Å. There are seven 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 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(2), one Zn(3), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(7) atom. Linkers: 8 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 9.41 A, density 0.97 g/cm3, surface area 3852.00 m2/g, accessible volume 0.69 cm3/g

ZOZKAC_clean

MnC7H3O4CH crystallizes in the tetragonal P4_1 space group. The structure consists of eight 02329_fluka molecules inside a MnC7H3O4 framework. In the MnC7H3O4 framework, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom. The Mn(1)-O(1) bond length is 2.28 Å. The Mn(1)-O(2) bond length is 2.27 Å. The Mn(1)-O(3) bond length is 2.26 Å. The Mn(1)-O(4) bond length is 2.10 Å. The Mn(1)-O(6) bond length is 2.12 Å. The Mn(1)-O(8) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(7) atom. The Mn(2)-O(1) bond length is 2.18 Å. The Mn(2)-O(2) bond length is 2.58 Å. The Mn(2)-O(3) bond length is 2.28 Å. The Mn(2)-O(5) bond length is 2.05 Å. The Mn(2)-O(7) bond length is 2.06 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(5), one O(1), and one O(2) atom. The C(1)-C(5) 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 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(2)-C(7) bond length is 1.49 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(3)-C(11) bond length is 1.52 Å. The C(3)-O(5) bond length is 1.26 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 C(13), one O(7), and one O(8) atom. The C(4)-C(13) bond length is 1.51 Å. The C(4)-O(7) bond length is 1.26 Å. The C(4)-O(8) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(6) atom. The C(5)-C(10) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5), one C(7), and one H(1) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(1) 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 1.37 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(3) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.39 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(5) 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(4) atom. The C(13)-C(14) bond length is 1.39 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(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(12) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth 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 3-coordinate geometry to one Mn(1), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(4) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Mn]. The MOF has largest included sphere 4.08 A, density 1.51 g/cm3, surface area 3296.59 m2/g, accessible volume 0.21 cm3/g

SUNHOZ_clean

YH8(C2O)8 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one YH8(C2O)8 cluster. Y(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Y(1)-O(1) bond length is 2.30 Å. The Y(1)-O(3) bond length is 2.27 Å. The Y(1)-O(4) bond length is 2.31 Å. The Y(1)-O(5) bond length is 2.39 Å. The Y(1)-O(6) bond length is 2.50 Å. The Y(1)-O(7) bond length is 2.42 Å. The Y(1)-O(8) bond length is 2.45 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) 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 single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(8) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth 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 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 1.29 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(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.26 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(12) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(11) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(12)-O(5) bond length is 1.27 Å. The C(12)-O(6) bond length is 1.27 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(16) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(15) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.49 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(7,8) atom. The C(14)-H(7,8) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(13) and one H(7,8) atom. The C(15)-H(7,8) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.26 Å. The C(16)-O(8) bond length is 1.27 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7,8) is bonded in a single-bond geometry to one C(14) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Y(1) and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Y(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Y(1) and one C(8) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Y(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Y(1) and one C(12) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Y(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Y(1) and one C(16) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 O=[C]O[Y]12(O[C]=O)(O[C]O1)O[C]O[Y]1(O[C]=O)(O[C]=O)(O[C]O1)O[C]O2. RCSR code: pcu. The MOF has largest included sphere 5.04 A, density 1.19 g/cm3, surface area 4073.77 m2/g, accessible volume 0.47 cm3/g

DAWWEF_clean

Co3C16H8(N5O4)2 crystallizes in the tetragonal P4_12_12 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one N(3), one O(1), and one O(2) atom. The Co(1)-N(1) bond length is 2.05 Å. The Co(1)-N(2) bond length is 2.06 Å. The Co(1)-N(3) bond length is 2.14 Å. The Co(1)-O(1) bond length is 2.14 Å. The Co(1)-O(2) bond length is 2.14 Å. In the second Co site, Co(2) is bonded in a distorted L-shaped geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Co(2)-O(3) bond lengths are 2.07 Å. Both Co(2)-O(4) bond lengths are 2.03 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(3) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(3) 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), one C(5), and one N(2) atom. The C(2)-C(5) bond length is 1.37 Å. The C(2)-N(2) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(7), one N(1), and one N(2) atom. The C(3)-C(7) bond length is 1.49 Å. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(2) bond length is 1.32 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(4) atom. The C(4)-C(5) bond length is 1.48 Å. The C(4)-O(2) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(2), one C(4), and one N(1) atom. The C(5)-N(1) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(5), and one H(1) atom. The C(6)-N(3) bond length is 1.35 Å. The C(6)-N(5) bond length is 1.32 Å. The C(6)-H(1) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(3), one N(4), one H(2), and one H(3) atom. The C(7)-N(4) bond length is 1.45 Å. The C(7)-H(2) bond length is 0.97 Å. The C(7)-H(3) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(4) atom. The C(8)-N(3) bond length is 1.34 Å. The C(8)-N(4) bond length is 1.34 Å. The C(8)-H(4) bond length is 0.93 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(3), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Co(1), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(6), and one C(8) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(7), one C(8), and one N(5) atom. The N(4)-N(5) bond length is 1.36 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one C(6) and one N(4) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) 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 bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Co(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Co(2) and one C(4) atom. Linkers: 5 [O]C(=O)C1=C(C([O])=O)N=C(CN2[CH]N=C[N]2)[N]1 ,2 [O]C(=O)[C]1N=C(Cn2cncn2)N=C1C([O])=O ,1 [O]C(=O)C1=C(C([O])=O)N=C(Cn2cncn2)[N]1. Metal clusters: 12 [Co]. The MOF has largest included sphere 7.03 A, density 1.08 g/cm3, surface area 3348.29 m2/g, accessible volume 0.58 cm3/g

SEVLEM_clean

CdH10(C5N3)2 crystallizes in the cubic Ia-3d space group. Cd(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one N(2), one N(3), one N(4), and one N(6) atom. The Cd(1)-N(1) bond length is 2.27 Å. The Cd(1)-N(2) bond length is 2.26 Å. The Cd(1)-N(3) bond length is 2.26 Å. The Cd(1)-N(4) bond length is 2.21 Å. The Cd(1)-N(6) bond length is 2.42 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(2) bond length is 1.34 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1); one H(3); and two equivalent H(1,2) atoms. The C(2)-H(3) bond length is 0.96 Å. Both C(2)-H(1,2) bond lengths are 0.96 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(4) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-N(2) bond length is 1.36 Å. The C(3)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(3), one C(9), and one N(1) atom. The C(4)-C(9) bond length is 1.47 Å. The C(4)-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 N(3) atom. The C(5)-N(3) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(5) atom. The C(6)-N(4) bond length is 1.33 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(3), and one N(4) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-N(3) bond length is 1.33 Å. The C(7)-N(4) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(7), one H(6), one H(7), and one H(8) atom. The C(8)-H(6) bond length is 0.96 Å. The C(8)-H(7) bond length is 0.96 Å. The C(8)-H(8) bond length is 0.96 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one C(4), one N(5), and one H(9) atom. The C(9)-N(5) bond length is 1.30 Å. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(10) atom. The C(10)-N(6) bond length is 1.29 Å. The C(10)-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 Cd(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), 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(5), and one C(7) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(6), and one C(7) atom. In the fifth N site, N(5) is bonded in a distorted single-bond geometry to one C(9) and one N(6) atom. The N(5)-N(6) bond length is 1.40 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cd(1), one C(10), and one N(5) atom. There are nine inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. Linkers: 40 CC1=N[C]([CH][N][N]/C=C2/C=NC(C)=N2)C=N1 ,7 CC1=N[CH]/C(=C/[N][N][CH][C]2C=NC(C)=N2)[N]1 ,1 CC1=N[CH]/C(=C/[N][N][CH]C2=CN=C(C)[N]2)[N]1. Metal clusters: 48 [Cd]. The MOF has largest included sphere 9.18 A, density 0.96 g/cm3, surface area 3961.27 m2/g, accessible volume 0.71 cm3/g

MUTDEM_clean

FeC6N7H3(CH)3 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixteen propylene molecules inside a FeC6N7H3 framework. In the FeC6N7H3 framework, Fe(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one N(4), one N(6), and one N(7) atom. The Fe(1)-N(1) bond length is 2.28 Å. The Fe(1)-N(2) bond length is 2.15 Å. The Fe(1)-N(4) bond length is 2.20 Å. The Fe(1)-N(6) bond length is 2.17 Å. The Fe(1)-N(7) bond length is 2.13 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(2) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one N(1) atom. The C(5)-N(1) bond length is 1.34 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one N(3) atom. The C(6)-N(2) bond length is 1.36 Å. The C(6)-N(3) bond length is 1.34 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one N(4) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-N(2) bond length is 1.34 Å. The C(7)-N(4) bond length is 1.34 Å. In the fifth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one N(5), and one N(6) atom. The C(8)-N(5) bond length is 1.34 Å. The C(8)-N(6) bond length is 1.33 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one N(5), one N(7), and one H(6) atom. The C(9)-N(5) bond length is 1.35 Å. The C(9)-N(7) bond length is 1.33 Å. The C(9)-H(6) bond length is 0.93 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Fe(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(6), and one C(7) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one C(6), one N(4), and one H(1) atom. The N(3)-N(4) bond length is 1.36 Å. The N(3)-H(1) bond length is 0.86 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Fe(1), one C(7), and one N(3) atom. In the fifth N site, N(5) is bonded in a water-like geometry to one C(8) and one C(9) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Fe(1), one C(8), and one N(7) atom. The N(6)-N(7) bond length is 1.36 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(9), and one N(6) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(9) atom. Linkers: 4 C1=N[N]C(C2=N[C](c3ccccn3)N[N]2)=N1 ,1 C1=NC(c2n[nH]c(-c3ccccn3)n2)=N[N]1 ,10 c1ccc(nc1)[C]1N[N]C(=N1)C1=[N]=CN=N1 ,1 C1=NC(C2=N[C](c3ccccn3)N[N]2)=N[N]1. Metal clusters: 8 N1=N[Fe]=NN=[Fe]1. The MOF has largest included sphere 7.75 A, density 0.97 g/cm3, surface area 4086.09 m2/g, accessible volume 0.53 cm3/g

NIKZEN02_clean

Fe(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 66-67°. The Fe(1)-O(1) bond length is 2.15 Å. The Fe(1)-O(11) bond length is 2.11 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(5) bond length is 2.16 Å. The Fe(1)-O(7) bond length is 2.15 Å. The Fe(1)-O(9) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(2)-O(1) bond length is 2.14 Å. The Fe(2)-O(12) bond length is 2.08 Å. The Fe(2)-O(2) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.12 Å. The Fe(2)-O(5) bond length is 2.14 Å. The Fe(2)-O(7) bond length is 2.16 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe(3)-O(4) bond lengths are 2.12 Å. Both Fe(3)-O(6) bond lengths are 2.09 Å. Both Fe(3)-O(9) bond lengths are 2.18 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Fe(4)-O(10) bond lengths are 2.10 Å. Both Fe(4)-O(11) bond lengths are 2.16 Å. Both Fe(4)-O(8) 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 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.93 Å. 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 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 1.27 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 0.93 Å. The C(4)-O(7) bond length is 1.26 Å. The C(4)-O(8) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.93 Å. The C(5)-O(10) bond length is 1.22 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 1.27 Å. The C(6)-O(12) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 4.95 A, density 1.70 g/cm3, surface area 2638.63 m2/g, accessible volume 0.30 cm3/g

WISVEB_clean

Cd2C15NH6O8CN crystallizes in the monoclinic P2_1/c space group. The structure consists of two dimethyldiazene molecules inside a Cd2C15NH6O8 framework. In the Cd2C15NH6O8 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted T-shaped geometry to one O(5), one O(6), and one O(8) atom. The Cd(1)-O(5) bond length is 2.26 Å. The Cd(1)-O(6) bond length is 2.31 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(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. The Cd(2)-O(1) bond length is 2.43 Å. The Cd(2)-O(2) bond length is 2.23 Å. The Cd(2)-O(3) bond length is 2.26 Å. The Cd(2)-O(4) bond length is 2.56 Å. The Cd(2)-O(6) bond length is 2.30 Å. The Cd(2)-O(7) bond length is 2.29 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(1)-C(10) bond length is 1.39 Å. The C(1)-H(4) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(16) atom. The C(2)-C(11) bond length is 1.38 Å. The C(2)-C(13) bond length is 1.51 Å. The C(2)-C(16) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(15), one C(8), and one H(3) atom. The C(3)-C(15) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.38 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(7), one C(8), and one H(1) atom. The C(4)-C(7) bond length is 1.40 Å. The C(4)-C(8) bond length is 1.38 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(8), one O(2), and one O(5) atom. The C(5)-C(8) bond length is 1.50 Å. The C(5)-O(2) bond length is 1.24 Å. The C(5)-O(5) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(15), one C(7), and one H(6) atom. The C(6)-C(15) bond length is 1.38 Å. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(2) atom. The C(7)-N(2) bond length is 1.44 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(15), one O(7), and one O(8) atom. The C(9)-C(15) bond length is 1.50 Å. The C(9)-O(7) bond length is 1.25 Å. The C(9)-O(8) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(16) atom. The C(10)-C(12) bond length is 1.51 Å. The C(10)-C(16) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(11)-H(2) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(10), one O(1), and one O(3) atom. The C(12)-O(1) bond length is 1.24 Å. The C(12)-O(3) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(2), one O(4), and one O(6) atom. The C(13)-O(4) bond length is 1.23 Å. The C(13)-O(6) bond length is 1.28 Å. In the fourteenth C site, C(15) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(9) atom. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(10), one C(2), and one H(5) atom. The C(16)-H(5) bond length is 0.93 Å. N(2) is bonded in a bent 120 degrees geometry to one C(7) and one N(2) atom. The N(2)-N(2) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(11) 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(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Cd(2) and one C(12) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(5) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cd(2) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(13) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cd(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Cd(1), one Cd(2), and one C(13) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Cd(2) and one C(9) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cd(1) and one C(9) atom. Linkers: 4 [O]C(=O)c1cc(/N=N/c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Cd]12(O[C]O[Cd]O[C]O1)O[C]O2. RCSR code: pts. The MOF has largest included sphere 8.95 A, density 0.83 g/cm3, surface area 3364.86 m2/g, accessible volume 0.89 cm3/g

FUVDEH04_clean

ZnC20H14(NO2)2(CH)2 crystallizes in the tetragonal I-4 space group. The structure consists of sixteen 02329_fluka molecules inside a ZnC20H14(NO2)2 framework. In the ZnC20H14(NO2)2 framework, Zn(1) is bonded to one N(1), one O(2), and two equivalent O(1) atoms to form distorted corner-sharing ZnNO3 tetrahedra. The Zn(1)-N(1) bond length is 1.96 Å. The Zn(1)-O(2) bond length is 2.01 Å. There is one shorter (1.95 Å) and one longer (2.02 Å) Zn(1)-O(1) bond length. 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(2), and one H(2) atom. The C(1)-N(1) bond length is 1.30 Å. The C(1)-N(2) bond length is 1.36 Å. The C(1)-H(2) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(11), one C(3), and one N(1) atom. The C(2)-C(11) bond length is 1.38 Å. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.28 Å. In the third C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(7) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(7) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(8) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(4) bond length is 1.38 Å. In the fifth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(8) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(8) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(2), and one N(2) atom. The C(11)-N(2) bond length is 1.39 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(14), one C(17), one C(19), one C(22), and one N(2) atom. The C(12)-C(14) bond length is 1.37 Å. The C(12)-C(17) bond length is 1.40 Å. The C(12)-C(19) bond length is 1.38 Å. The C(12)-C(22) bond length is 1.38 Å. The C(12)-N(2) bond length is 1.41 Å. In the eighth C site, C(13) is bonded in a 5-coordinate geometry to one C(15), one C(16), one C(18), one C(20), and one C(21) atom. The C(13)-C(15) bond length is 1.40 Å. The C(13)-C(16) bond length is 1.40 Å. The C(13)-C(18) bond length is 1.51 Å. The C(13)-C(20) bond length is 1.38 Å. The C(13)-C(21) bond length is 1.37 Å. In the ninth C site, C(14) is bonded in a 1-coordinate geometry to one C(12), one C(15), and one H(9) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(9) bond length is 0.93 Å. In the tenth C site, C(15) is bonded in a 4-coordinate geometry to one C(13), one C(14), one C(20), and one H(10) atom. The C(15)-C(20) bond length is 1.14 Å. The C(15)-H(10) bond length is 0.93 Å. In the eleventh C site, C(16) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(16)-H(11) bond length is 0.93 Å. In the twelfth C site, C(17) is bonded in a 1-coordinate geometry to one C(12) and one H(12) atom. The C(17)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(13), one O(2), one O(3), and one O(4) atom. The C(18)-O(2) bond length is 1.21 Å. The C(18)-O(3) bond length is 1.30 Å. The C(18)-O(4) bond length is 1.30 Å. In the fourteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(12) and one H(13) atom. The C(19)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(14) atom. The C(20)-H(14) bond length is 0.93 Å. In the sixteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(13) and one H(15) atom. The C(21)-H(15) bond length is 0.93 Å. In the seventeenth C site, C(22) is bonded in a distorted single-bond geometry to one C(12) and one H(16) atom. The C(22)-H(16) bond length is 0.93 Å. In the eighteenth 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 1.38 Å. The C(3)-H(3) bond length is 0.93 Å. In the nineteenth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.38 Å. In the twentieth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(5)-H(4) bond length is 0.93 Å. 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(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(12) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(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(7) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(18) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(18) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one C(18) atom. Linkers: 4 C1=Nc2cc3ccccc3cc2[N]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]1OO1 ,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]1OO1.[c]1ccc2cc3c(cc2c1)N=C[N]3 ,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]1OO1.[c]1ccc2cc3c(cc2c1)[N]C=N3 ,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]1OO1.[c]1ccc2cc3c(cc2c1)N=C[N]3 ,4 C1=Nc2cc3ccccc3cc2[N]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]1OO1 ,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.[C]C1=C([CH])[N]C=N1.[O][C]1OO1 ,2 C1=Nc2cc3ccccc3cc2[N]1.O=[C][C@]12[CH][C@H]3[CH][C@]34[C@@H]3[C@H]1[C@H]2[C@@H]34 ,2 C1=Nc2cc3ccccc3cc2[N]1.O=[C][C@]12[CH][C@@H]3[CH][C@]34[C@@H]3[C@H]1[C@H]2[C@@H]34 ,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.[C]C1=C([CH])[N]C=N1.[O][C]1OO1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 6.74 A, density 1.74 g/cm3, surface area 3314.63 m2/g, accessible volume 0.20 cm3/g

LUPYAX_clean

Zn3C20H6O11Cl5 crystallizes in the monoclinic C2/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted L-shaped geometry to one O(11) and one O(7) atom. The Zn(1)-O(11) bond length is 2.10 Å. The Zn(1)-O(7) bond length is 2.06 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(10), one O(11), one O(2), and one O(5) atom. The Zn(2)-O(10) bond length is 1.97 Å. The Zn(2)-O(11) bond length is 1.95 Å. The Zn(2)-O(2) bond length is 1.96 Å. The Zn(2)-O(5) bond length is 1.95 Å. In the third Zn site, Zn(3) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(4), one O(6), and one O(8) atom. The Zn(3)-O(11) bond length is 2.04 Å. The Zn(3)-O(4) bond length is 2.07 Å. The Zn(3)-O(6) bond length is 2.17 Å. The Zn(3)-O(8) bond length is 1.96 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a 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 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(1) bond length is 0.94 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 Cl(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-Cl(1) bond length is 1.72 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 1.38 Å. The C(5)-C(8) bond length is 1.53 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.32 Å. The C(6)-H(2) bond length is 0.94 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(2) atom. The C(7)-Cl(2) bond length is 1.73 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.22 Å. The C(8)-O(4) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.52 Å. The C(9)-O(5) bond length is 1.28 Å. The C(9)-O(6) bond length is 1.23 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(15) bond length is 1.31 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 Cl(3) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-Cl(3) bond length is 1.88 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(3) atom. The C(12)-C(13) bond length is 1.32 Å. The C(12)-H(3) bond length is 0.94 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(16) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(16) bond length is 1.46 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 Cl(4) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-Cl(4) bond length is 1.94 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(4) atom. The C(15)-H(4) bond length is 0.94 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 1.26 Å. The C(16)-O(8) bond length is 1.29 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(9) atom. The C(17)-C(18) bond length is 1.53 Å. The C(17)-O(10) bond length is 1.25 Å. The C(17)-O(9) bond length is 1.21 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.36 Å. The C(18)-C(20) bond length is 1.41 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(5) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-H(5) bond length is 0.94 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(19), and one Cl(5) atom. The C(20)-Cl(5) bond length is 1.75 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(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(11) atom. The H(6)-O(11) bond length is 0.99 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) 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 distorted bent 120 degrees geometry to one Zn(3) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Zn(3) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(16) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(17) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one H(6) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(4) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one C(7) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one C(14) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one C(20) atom. Linkers: 10 [O]C(=O)c1cc(Cl)c(C([O])=O)cc1Cl. Metal clusters: 4 O=[C]O[Zn]1(O)O[C]O[Zn]2O[C]O[Zn](O[C]O2)O[C]O1. The MOF has largest included sphere 7.55 A, density 1.01 g/cm3, surface area 3579.68 m2/g, accessible volume 0.65 cm3/g

WIYWAE_clean

Tb2C34NH24O11 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Tb sites. In the first Tb site, Tb(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 Tb(1)-O(1) bond length is 2.36 Å. The Tb(1)-O(2) bond length is 2.25 Å. The Tb(1)-O(3) bond length is 2.30 Å. The Tb(1)-O(4) bond length is 2.29 Å. The Tb(1)-O(5) bond length is 2.36 Å. The Tb(1)-O(6) bond length is 2.35 Å. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to one Tb(2), one O(8), one O(9), two equivalent O(10), and two equivalent O(7) atoms. The Tb(2)-Tb(2) bond length is 1.34 Å. The Tb(2)-O(8) bond length is 2.50 Å. The Tb(2)-O(9) bond length is 2.48 Å. There is one shorter (2.19 Å) and one longer (2.35 Å) Tb(2)-O(10) bond length. There is one shorter (2.22 Å) and one longer (2.39 Å) Tb(2)-O(7) bond length. There are thirty-four inequivalent C sites. In the first C site, C(25) is bonded in a distorted single-bond geometry to one C(17) and one H(19) atom. The C(25)-C(17) bond length is 1.38 Å. The C(25)-H(19) bond length is 0.93 Å. In the second C site, C(26) is bonded in a distorted single-bond geometry to one C(20), one C(30), and one H(20) atom. The C(26)-C(20) bond length is 1.39 Å. The C(26)-C(30) bond length is 1.40 Å. The C(26)-H(20) bond length is 0.93 Å. In the third C site, C(27) is bonded in a single-bond geometry to one C(21) and one H(21) atom. The C(27)-C(21) bond length is 1.42 Å. The C(27)-H(21) bond length is 0.93 Å. In the fourth C site, C(28) is bonded in a distorted single-bond geometry to one C(24), one C(32), and one H(22) atom. The C(28)-C(24) bond length is 1.37 Å. The C(28)-C(32) bond length is 1.40 Å. The C(28)-H(22) bond length is 0.93 Å. In the fifth C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(23) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-H(23) bond length is 0.93 Å. In the sixth C site, C(30) is bonded in a trigonal planar geometry to one C(26), one C(29), and one C(33) atom. The C(30)-C(33) bond length is 1.51 Å. In the seventh C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-H(24) bond length is 0.93 Å. In the eighth C site, C(32) is bonded in a trigonal planar geometry to one C(28), one C(31), and one C(34) atom. The C(32)-C(34) bond length is 1.51 Å. In the ninth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(4), and one O(5) atom. The C(33)-O(4) bond length is 1.26 Å. The C(33)-O(5) bond length is 1.27 Å. In the tenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(10), and one O(6) atom. The C(34)-O(10) bond length is 1.28 Å. The C(34)-O(6) bond length is 1.22 Å. In the eleventh C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(3) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(3) bond length is 1.28 Å. In the twelfth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(7) atom. The C(2)-C(4) bond length is 1.50 Å. The C(2)-O(2) bond length is 1.26 Å. The C(2)-O(7) bond length is 1.23 Å. In the thirteenth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(6) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.39 Å. In the fourteenth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(8) atom. The C(4)-C(7) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.40 Å. In the fifteenth 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 sixteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(10), one C(3), and one H(2) atom. The C(6)-C(10) bond length is 1.38 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventeenth C site, C(7) is bonded in a distorted single-bond geometry to one C(11), one C(4), and one H(3) atom. The C(7)-C(11) bond length is 1.38 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the nineteenth C site, C(9) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(9)-C(13) bond length is 1.40 Å. The C(9)-H(5) bond length is 0.93 Å. In the twentieth C site, C(10) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(6) atom. The C(10)-C(13) bond length is 1.39 Å. The C(10)-C(14) bond length is 1.53 Å. In the twenty-first C site, C(11) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(7) atom. The C(11)-C(15) bond length is 1.40 Å. The C(11)-C(16) bond length is 1.53 Å. In the twenty-second C site, C(12) is bonded in a distorted single-bond geometry to one C(15) and one H(6) atom. The C(12)-C(15) bond length is 1.40 Å. The C(12)-H(6) bond length is 0.93 Å. In the twenty-third C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(17), and one C(9) atom. The C(13)-C(17) bond length is 1.46 Å. In the twenty-fourth C site, C(14) is bonded in a tetrahedral geometry to one C(10), one C(18), one C(19), and one C(20) atom. The C(14)-C(18) bond length is 1.55 Å. The C(14)-C(19) bond length is 1.52 Å. The C(14)-C(20) bond length is 1.52 Å. In the twenty-fifth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(21) atom. The C(15)-C(21) bond length is 1.45 Å. In the twenty-sixth C site, C(16) is bonded in a tetrahedral geometry to one C(11), one C(22), one C(23), and one C(24) atom. The C(16)-C(22) bond length is 1.51 Å. The C(16)-C(23) bond length is 1.53 Å. The C(16)-C(24) bond length is 1.53 Å. In the twenty-seventh C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(20), and one C(25) atom. The C(17)-C(20) bond length is 1.41 Å. In the twenty-eighth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(14), one H(7), one H(8), and one H(9) atom. The C(18)-H(7) bond length is 0.95 Å. The C(18)-H(8) bond length is 0.97 Å. The C(18)-H(9) bond length is 0.96 Å. In the twenty-ninth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(14), one H(10), one H(11), and one H(12) atom. The C(19)-H(10) bond length is 0.95 Å. The C(19)-H(11) bond length is 0.96 Å. The C(19)-H(12) bond length is 0.95 Å. In the thirtieth C site, C(20) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(26) atom. In the thirty-first C site, C(21) is bonded in a trigonal planar geometry to one C(15), one C(24), and one C(27) atom. The C(21)-C(24) bond length is 1.40 Å. In the thirty-second C site, C(22) is bonded in a trigonal non-coplanar geometry to one C(16), one H(13), one H(14), and one H(15) atom. The C(22)-H(13) bond length is 0.95 Å. The C(22)-H(14) bond length is 0.95 Å. The C(22)-H(15) bond length is 0.96 Å. In the thirty-third C site, C(23) is bonded in a trigonal non-coplanar geometry to one C(16), one H(16), one H(17), and one H(18) atom. The C(23)-H(16) bond length is 0.96 Å. The C(23)-H(17) bond length is 0.95 Å. The C(23)-H(18) bond length is 0.97 Å. In the thirty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(16), one C(21), and one C(28) atom. N(1) is bonded in a trigonal planar geometry to one O(11), one O(8), and one O(9) atom. The N(1)-O(11) bond length is 1.21 Å. The N(1)-O(8) bond length is 1.27 Å. The N(1)-O(9) bond length is 1.21 Å. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) 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(19) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(23) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(27) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(28) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(29) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(31) atom. There are eleven inequivalent O sites. In the first O site, O(8) is bonded in a distorted L-shaped geometry to one Tb(2) and one N(1) atom. In the second O site, O(9) is bonded in a water-like geometry to one Tb(2) and one N(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a linear geometry to one Tb(1) and one C(2) atom. In the fifth O site, O(11) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to one Tb(1) and one C(1) atom. In the seventh O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(33) atom. In the eighth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Tb(2) and one C(34) atom. In the ninth O site, O(5) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(33) atom. In the tenth O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Tb(2) and one C(2) atom. In the eleventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(34) atom. Linkers: 8 CC1(C)c2cc(C([O])=O)ccc2-c2ccc(C([O])=O)cc21. Metal clusters: 8 [Tb]. The MOF has largest included sphere 5.56 A, density 1.52 g/cm3, surface area 3531.97 m2/g, accessible volume 0.31 cm3/g

NAHGUB_clean

ZnC9H3(NO)4 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in a 4-coordinate geometry to one N(1), one N(4), one O(1), and one O(4) atom. The Zn(1)-N(1) bond length is 2.00 Å. The Zn(1)-N(4) bond length is 2.00 Å. The Zn(1)-O(1) bond length is 2.00 Å. The Zn(1)-O(4) bond length is 2.01 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(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(2)-C(6) bond length is 1.52 Å. The C(2)-O(3) bond length is 1.23 Å. The C(2)-O(4) bond length is 1.28 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one N(4) atom. The C(3)-C(8) bond length is 1.48 Å. The C(3)-N(1) bond length is 1.31 Å. The C(3)-N(4) bond length is 1.33 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), 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 1.39 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(1) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(1) 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 distorted single-bond geometry to one C(6), one C(8), and one H(2) atom. The C(7)-C(8) bond length is 1.41 Å. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.40 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(3), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.31 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.33 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Zn(1), one C(3), and one N(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Zn(1) and one C(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C2=NN=N[N]2)c1. Metal clusters: 4 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 4.04 A, density 1.43 g/cm3, surface area 4000.24 m2/g, accessible volume 0.29 cm3/g

WICQOP_clean

CoC9N4H9CoC12N5H11(CH)5(C6NH5)2HC2N is Indium-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twenty 02329_fluka molecules, four dimethylamine molecules, eight C6NH5 clusters, four CoC12N5H11 clusters, and four CoC9N4H9 clusters. In each C6NH5 cluster, there are six inequivalent C sites. In the first C site, C(12) is bonded in a single-bond geometry to one C(13) and one H(14) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(14) bond length is 0.93 Å. In the second C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one N(6) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-N(6) bond length is 1.38 Å. In the third C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(15) atom. The C(14)-H(15) bond length is 0.93 Å. In the fourth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(18) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-H(18) bond length is 0.93 Å. In the fifth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(6) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-N(6) bond length is 1.39 Å. In the sixth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(19) atom. The C(19)-H(19) bond length is 0.93 Å. N(6) is bonded in a distorted trigonal planar geometry to one C(13), one C(18), and one H(2) atom. The N(6)-H(2) bond length is 0.90 Å. There are five inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one N(6) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(15) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(18) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In each CoC12N5H11 cluster, Co(2) is bonded in a rectangular see-saw-like geometry to one N(10), one N(11), one N(2), and one N(8) atom. The Co(2)-N(10) bond length is 2.14 Å. The Co(2)-N(11) bond length is 2.14 Å. The Co(2)-N(2) bond length is 2.19 Å. The Co(2)-N(8) bond length is 2.14 Å. There are twelve inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one N(3) atom. The C(3)-N(3) bond length is 1.36 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(9) bond length is 0.93 Å. In the third C site, C(7) is bonded in a single-bond geometry to one C(8) and one H(10) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(10) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(3) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-N(3) bond length is 1.41 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(11) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(11) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(12) atom. The C(10)-N(2) bond length is 1.35 Å. The C(10)-H(12) bond length is 0.93 Å. In the seventh C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(25) atom. The C(26)-N(8) bond length is 1.34 Å. The C(26)-H(25) bond length is 0.93 Å. In the eighth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(28) atom. The C(30)-N(8) bond length is 1.35 Å. The C(30)-H(28) bond length is 0.93 Å. In the ninth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(29) atom. The C(31)-N(10) bond length is 1.33 Å. The C(31)-H(29) bond length is 0.93 Å. In the tenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(32) atom. The C(35)-N(10) bond length is 1.36 Å. The C(35)-H(32) bond length is 0.93 Å. In the eleventh C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(33) atom. The C(36)-N(11) bond length is 1.35 Å. The C(36)-H(33) bond length is 0.93 Å. In the twelfth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(36) atom. The C(40)-N(11) bond length is 1.33 Å. The C(40)-H(36) bond length is 0.93 Å. There are five inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(10), and one C(6) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one C(3), one C(8), and one H(1) atom. The N(3)-H(1) bond length is 0.88 Å. In the third N site, N(8) is bonded in a trigonal planar geometry to one Co(2), one C(26), and one C(30) atom. In the fourth N site, N(10) is bonded in a trigonal planar geometry to one Co(2), one C(31), and one C(35) atom. In the fifth N site, N(11) is bonded in a trigonal planar geometry to one Co(2), one C(36), and one C(40) atom. There are eleven 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(9) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(12) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(25) is bonded in a single-bond geometry to one C(26) atom. In the seventh H site, H(28) is bonded in a single-bond geometry to one C(30) atom. In the eighth H site, H(29) is bonded in a single-bond geometry to one C(31) atom. In the ninth H site, H(32) is bonded in a single-bond geometry to one C(35) atom. In the tenth H site, H(33) is bonded in a single-bond geometry to one C(36) atom. In the eleventh H site, H(36) is bonded in a single-bond geometry to one C(40) atom. In each CoC9N4H9 cluster, Co(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(4), one N(5), and one N(7) atom. The Co(1)-N(1) bond length is 2.12 Å. The Co(1)-N(4) bond length is 2.14 Å. The Co(1)-N(5) bond length is 2.15 Å. The Co(1)-N(7) bond length is 2.15 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(5) 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(8) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-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 N(4) and one H(13) atom. The C(11)-N(4) bond length is 1.34 Å. The C(11)-H(13) bond length is 0.93 Å. In the fourth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(15)-N(4) bond length is 1.34 Å. The C(15)-H(16) bond length is 0.93 Å. In the fifth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(17,20) atom. The C(16)-N(5) bond length is 1.34 Å. The C(16)-H(17,20) bond length is 0.93 Å. In the sixth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(17,20) atom. The C(20)-N(5) bond length is 1.34 Å. The C(20)-H(17,20) bond length is 0.93 Å. In the seventh C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(21) atom. The C(21)-N(7) bond length is 1.33 Å. The C(21)-H(21) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a single-bond geometry to one C(25) and one H(23) atom. The C(24)-C(25) bond length is 1.37 Å. The C(24)-H(23) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one N(7), and one H(24) atom. The C(25)-N(7) bond length is 1.36 Å. The C(25)-H(24) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(5) atom. In the second N site, N(4) 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(5) is bonded in a trigonal planar geometry to one Co(1), one C(16), and one C(20) atom. In the fourth N site, N(7) is bonded in a trigonal planar geometry to one Co(1), one C(21), and one C(25) atom. There are eight inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(17,20) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(21) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(23) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(24) is bonded in a single-bond geometry to one C(25) atom. Linkers: 16 c1cc(Nc2ccncc2)ccn1. Metal clusters: 8 [Co]. The MOF has largest included sphere 4.02 A, density 1.19 g/cm3, surface area 4909.69 m2/g, accessible volume 0.44 cm3/g

ULAQEF_clean

Co(CO2)4(CH)2(C4H5)2(C11H8O2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, eight isobutylene molecules, two C11H8O2 clusters, and four Co(CO2)4 clusters. In each C11H8O2 cluster, there are twenty-two inequivalent C sites. In the first C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(8) atom. The C(13)-C(12) bond length is 1.37 Å. The C(13)-H(8) bond length is 0.93 Å. In the second C site, C(18) is bonded in a distorted single-bond geometry to one C(12) and one H(14) atom. The C(18)-C(12) bond length is 1.38 Å. The C(18)-H(14) bond length is 0.93 Å. In the third C site, C(20) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(15,16) and one O(12) atom. Both C(20)-H(15,16) bond lengths are 0.97 Å. The C(20)-O(12) bond length is 1.41 Å. In the fourth C site, C(22) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(17,18) and one O(11) atom. Both C(22)-H(17,18) bond lengths are 0.97 Å. The C(22)-O(11) bond length is 1.42 Å. In the fifth C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one O(11) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-O(11) bond length is 1.40 Å. In the sixth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(29) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(29) bond length is 1.52 Å. In the seventh C site, C(26) is bonded in a single-bond geometry to one C(25), one C(27), and one H(20) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-H(20) bond length is 0.93 Å. In the eighth C site, C(27) is bonded in a trigonal planar geometry to one C(11), one C(26), and one C(28) atom. The C(27)-C(11) bond length is 1.52 Å. The C(27)-C(28) bond length is 1.40 Å. In the ninth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one O(12) atom. The C(28)-O(12) bond length is 1.37 Å. In the tenth C site, C(29) is bonded in a single-bond geometry to one C(25), one C(30), one C(7), and one H(21) atom. The C(29)-C(30) bond length is 1.53 Å. The C(29)-C(7) bond length is 1.52 Å. The C(29)-H(21) bond length is 0.98 Å. In the eleventh C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(36) atom. The C(30)-C(31) bond length is 1.37 Å. The C(30)-C(36) bond length is 1.38 Å. In the twelfth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(22) atom. The C(31)-H(22) bond length is 0.93 Å. In the thirteenth C site, C(36) is bonded in a distorted single-bond geometry to one C(30) and one H(28) atom. The C(36)-H(28) bond length is 0.93 Å. In the fourteenth C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(1,2) and one O(9) atom. Both C(2)-H(1,2) bond lengths are 0.97 Å. The C(2)-O(9) bond length is 1.40 Å. In the fifteenth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(3,4) and one O(10) atom. Both C(4)-H(3,4) bond lengths are 0.97 Å. The C(4)-O(10) bond length is 1.39 Å. In the sixteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one O(10) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-O(10) bond length is 1.39 Å. In the seventeenth C site, C(7) is bonded in a trigonal planar geometry to one C(29), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.39 Å. In the eighteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), 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 0.93 Å. In the nineteenth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(11) bond length is 1.54 Å. In the twentieth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one O(9) atom. The C(10)-O(9) bond length is 1.37 Å. In the twenty-first C site, C(11) is bonded in a single-bond geometry to one C(12), one C(27), one C(9), and one H(7) atom. The C(11)-C(12) bond length is 1.52 Å. The C(11)-H(7) bond length is 0.98 Å. In the twenty-second C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(18) atom. There are twelve inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(15,16) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(17,18) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(21) 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 C(31) atom. In the twelfth H site, H(28) is bonded in a single-bond geometry to one C(36) atom. There are four inequivalent O sites. In the first O site, O(9) is bonded in a bent 120 degrees geometry to one C(10) and one C(2) atom. In the second O site, O(10) is bonded in a bent 120 degrees geometry to one C(4) and one C(6) atom. In the third O site, O(11) is bonded in a bent 120 degrees geometry to one C(22) and one C(24) atom. In the fourth O site, O(12) is bonded in a bent 120 degrees geometry to one C(20) and one C(28) atom. In each Co(CO2)4 cluster, Co(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(5), and one O(7) atom. The Co(1)-O(1) bond length is 1.94 Å. The Co(1)-O(3) bond length is 1.97 Å. The Co(1)-O(5) bond length is 1.95 Å. The Co(1)-O(7) bond length is 1.95 Å. There are four inequivalent C sites. In the first C site, C(19) is bonded in a distorted trigonal planar geometry to one O(5) and one O(6) atom. The C(19)-O(5) bond length is 1.24 Å. The C(19)-O(6) bond length is 1.23 Å. In the second C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(21)-O(7) bond length is 1.28 Å. The C(21)-O(8) bond length is 1.22 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.22 Å. In the fourth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(3)-O(3) bond length is 1.29 Å. The C(3)-O(4) bond length is 1.20 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 Co(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(4) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(19) atom. In the fifth O site, O(6) is bonded in a single-bond geometry to one C(19) atom. In the sixth O site, O(7) is bonded in a bent 120 degrees geometry to one Co(1) and one C(21) atom. In the seventh O site, O(8) is bonded in a single-bond geometry to one C(21) atom. In the eighth O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(3) atom. Linkers: 1 [C]=C/C=C(\[CH])[C@H]1c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@@H](c2c[c][c]cc2)c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@H](c2ccc(C)cc2)c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@H](c2ccc(C)cc2)c2cc1c(OCC([O])=O)cc2OCC([O])=O ,3 Cc1ccc([C@H]2c3cc(c(OCC([O])=O)cc3OCC([O])=O)[C@H](c3ccc(C)cc3)c3cc(c(OCC([O])=O)cc3OCC([O])=O)[C@H](c3ccc(C)cc3)c3cc(c(OCC([O])=O)cc3OCC([O])=O)[C@@H](c3ccc(C)cc3)c3cc2c(OCC([O])=O)cc3OCC([O])=O)cc1 ,1 [C]=C/C=C(\[CH])[C@@H]1c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@H](c2c[c][c]cc2)c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@@H](c2ccc(C)cc2)c2cc(c(OCC([O])=O)cc2OCC([O])=O)[C@@H](c2ccc(C)cc2)c2cc1c(OCC([O])=O)cc2OCC([O])=O. Metal clusters: 4 O=[C]O[Co](O[C]=O)(O[C]=O)O[C]=O. The MOF has largest included sphere 5.27 A, density 1.03 g/cm3, surface area 4888.74 m2/g, accessible volume 0.44 cm3/g

EPEXUU_clean

CuC14NH7O5(CH)2 crystallizes in the trigonal R-3 space group. The structure consists of thirty-six 02329_fluka molecules inside a CuC14NH7O5 framework. In the CuC14NH7O5 framework, 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 1.98 Å. The Cu(1)-O(2) bond length is 1.99 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 fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(2)-C(8) bond length is 1.51 Å. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) 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(1), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(1) bond length is 1.42 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(3) atom. The C(7)-C(8) bond length is 1.38 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(2), one C(3), and one C(7) atom. In the ninth C site, C(9) is bonded in a 2-coordinate geometry to one C(12), one N(1), and one O(5) atom. The C(9)-C(12) bond length is 1.48 Å. The C(9)-N(1) bond length is 1.38 Å. The C(9)-O(5) bond length is 1.22 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(11), one N(1), one H(4), and one H(5) atom. The C(10)-C(11) bond length is 1.50 Å. The C(10)-N(1) bond length is 1.48 Å. The C(10)-H(4) bond length is 0.97 Å. The C(10)-H(5) bond length is 0.97 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 1.36 Å. The C(11)-C(16) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(9) atom. The C(12)-C(13) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(16)-H(9) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(9) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(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(9) is bonded in a single-bond geometry to one C(16) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. Linkers: 18 [O]C(=O)c1cc(C([O])=O)cc(N2Cc3ccccc3C2=O)c1. 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 8.78 A, density 1.21 g/cm3, surface area 4062.59 m2/g, accessible volume 0.35 cm3/g

WILGOO_clean

Ag7C31H21(N7O3)2CF6(CF3)2 crystallizes in the triclinic P-1 space group. The structure consists of four trifluoromethane molecules and two CF6 clusters inside a Ag7C31H21(N7O3)2 framework. In each CF6 cluster, C(30) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. The C(30)-F(1) bond length is 1.31 Å. The C(30)-F(2) bond length is 1.35 Å. The C(30)-F(3) bond length is 1.31 Å. The C(30)-F(4) bond length is 1.31 Å. The C(30)-F(5) bond length is 1.29 Å. The C(30)-F(6) bond length is 1.32 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(30) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(30) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one C(30) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one C(30) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one C(30) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one C(30) atom. In the Ag7C31H21(N7O3)2 framework, there are seven inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one N(8), and one O(1) atom. The Ag(1)-N(1) bond length is 2.26 Å. The Ag(1)-N(8) bond length is 2.35 Å. The Ag(1)-O(1) bond length is 2.23 Å. In the second Ag site, Ag(2) is bonded in a water-like geometry to one N(2) and one N(3) atom. The Ag(2)-N(2) bond length is 2.40 Å. The Ag(2)-N(3) bond length is 2.28 Å. In the third Ag site, Ag(3) is bonded in a bent 120 degrees geometry to one N(4) and one N(5) atom. The Ag(3)-N(4) bond length is 2.34 Å. The Ag(3)-N(5) bond length is 2.25 Å. In the fourth Ag site, Ag(4) is bonded in a water-like geometry to one N(6) and one N(9) atom. The Ag(4)-N(6) bond length is 2.33 Å. The Ag(4)-N(9) bond length is 2.29 Å. In the fifth Ag site, Ag(5) is bonded in a distorted trigonal non-coplanar geometry to one N(10), one N(11), and one O(3) atom. The Ag(5)-N(10) bond length is 2.39 Å. The Ag(5)-N(11) bond length is 2.32 Å. The Ag(5)-O(3) bond length is 2.35 Å. In the sixth Ag site, Ag(6) is bonded in a distorted rectangular see-saw-like geometry to one N(12), one N(13), one O(4), and one O(5) atom. The Ag(6)-N(12) bond length is 2.46 Å. The Ag(6)-N(13) bond length is 2.27 Å. The Ag(6)-O(4) bond length is 2.33 Å. The Ag(6)-O(5) bond length is 2.36 Å. In the seventh Ag site, Ag(7) is bonded in a distorted tetrahedral geometry to one N(14), one N(7), one O(2), and one O(6) atom. The Ag(7)-N(14) bond length is 2.65 Å. The Ag(7)-N(7) bond length is 2.31 Å. The Ag(7)-O(2) bond length is 2.37 Å. The Ag(7)-O(6) bond length is 2.34 Å. There are thirty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.40 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 trigonal planar geometry to one C(1), one C(18), and one C(3) atom. The C(2)-C(18) bond length is 1.49 Å. The C(2)-C(3) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(4)-N(2) bond length is 1.31 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(6), one N(3), and one H(4) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-N(3) bond length is 1.31 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(22), one C(5), and one C(7) atom. The C(6)-C(22) bond length is 1.47 Å. The C(6)-C(7) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(6) atom. The C(8)-N(4) bond length is 1.31 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(5), and one H(7) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-N(5) bond length is 1.32 Å. The C(9)-H(7) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-C(14) bond length is 1.48 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(8) atom. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(9) atom. The C(12)-N(6) bond length is 1.32 Å. The C(12)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(7), and one H(10) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-N(7) bond length is 1.32 Å. The C(13)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(15) atom. The C(14)-C(15) bond length is 1.36 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(15)-H(11) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(12) atom. The C(16)-N(8) bond length is 1.31 Å. The C(16)-H(12) 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(18), one N(9), and one H(13) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-N(9) bond length is 1.33 Å. The C(17)-H(13) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(2) atom. The C(18)-C(19) bond length is 1.37 Å. In the nineteenth C site, C(19) is bonded in a single-bond geometry to one C(18) and one H(14) atom. The C(19)-H(14) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(15) atom. The C(20)-N(10) bond length is 1.31 Å. The C(20)-H(15) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(11), and one H(16) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-N(11) bond length is 1.32 Å. The C(21)-H(16) 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(6) atom. The C(22)-C(23) bond length is 1.37 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(17) atom. The C(23)-H(17) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(18) atom. The C(24)-N(12) bond length is 1.31 Å. The C(24)-H(18) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(13) and one H(19) atom. The C(25)-N(13) bond length is 1.32 Å. The C(25)-H(19) 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(20) atom. The C(26)-C(27) bond length is 1.36 Å. The C(26)-H(20) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(27), and one C(28) atom. The C(27)-C(27) bond length is 1.49 Å. The C(27)-C(28) bond length is 1.40 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(14), and one H(21) atom. The C(28)-N(14) bond length is 1.32 Å. The C(28)-H(21) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one O(1) and one O(2) atom. The C(29)-O(1) bond length is 1.23 Å. The C(29)-O(2) bond length is 1.22 Å. In the thirtieth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(31)-O(3) bond length is 1.22 Å. The C(31)-O(4) bond length is 1.22 Å. In the thirty-first C site, C(33) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(33)-O(5) bond length is 1.23 Å. The C(33)-O(6) bond length is 1.23 Å. There are fourteen 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 N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(4), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(5), and one N(4) atom. The N(3)-N(4) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(8), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(9), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(12), and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(7), one C(13), 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 distorted trigonal planar geometry to one Ag(1), one C(16), and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(17), and one N(10) atom. The N(9)-N(10) bond length is 1.35 Å. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Ag(5), one C(20), and one N(9) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Ag(5), one C(21), and one N(12) atom. The N(11)-N(12) bond length is 1.35 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Ag(6), one C(24), and one N(11) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Ag(6), one C(25), and one N(14) atom. The N(13)-N(14) bond length is 1.35 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Ag(7), one C(28), and one N(13) 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(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(28) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ag(1) and one C(29) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ag(7) and one C(29) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ag(5) and one C(31) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ag(6) and one C(31) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ag(6) and one C(33) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ag(7) and one C(33) atom. Linkers: 7 c1cc(-c2ccnnc2)cnn1. Metal clusters: 14 [Ag]. The MOF has largest included sphere 5.38 A, density 1.77 g/cm3, surface area 3060.93 m2/g, accessible volume 0.28 cm3/g

ADATOQ_clean

Ag3H72(C39N10)2 crystallizes in the cubic I2_13 space group. 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 2.19 Å. Both Ag(1)-N(3) bond lengths are 2.39 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 N(1), and one H(2) atom. The C(1)-C(2) bond length is 1.39 Å. 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(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(3) atom. The C(2)-C(3) bond length is 1.35 Å. 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(2) and one H(4) atom. The C(3)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(5) and one H(5) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(5) 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 N(2) atom. The C(5)-N(1) bond length is 1.38 Å. The C(5)-N(2) bond length is 1.30 Å. In the sixth 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 1.57 Å. The C(6)-C(8) bond length is 1.49 Å. The C(6)-N(3) bond length is 1.28 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(6,7,8) atoms. All C(7)-H(6,7,8) bond lengths are 0.96 Å. In the eighth 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 1.36 Å. The C(8)-C(9) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. 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(11) and one H(10) atom. The C(10)-C(11) bond length is 1.32 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(4) atom. The C(11)-C(12) bond length is 1.44 Å. The C(11)-N(4) bond length is 1.47 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(11) atom. The C(12)-C(13) bond length is 1.30 Å. The C(12)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one 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 2-coordinate geometry to one C(5), one N(3), and one H(1) atom. The N(2)-N(3) bond length is 1.34 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(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(4) atom. In the sixth H site, H(6,7,8) 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 10.54 A, density 0.63 g/cm3, surface area 4829.45 m2/g, accessible volume 1.00 cm3/g

BIQVII_clean

Ce2C48H14O25 crystallizes in the monoclinic C2/c space group. Ce(1) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(2), one O(3), one O(4), and one O(6) atom. The Ce(1)-O(10) bond length is 2.43 Å. The Ce(1)-O(13) bond length is 2.43 Å. The Ce(1)-O(2) bond length is 2.61 Å. The Ce(1)-O(3) bond length is 2.41 Å. The Ce(1)-O(4) bond length is 2.54 Å. The Ce(1)-O(6) bond length is 2.42 Å. There are twenty-four inequivalent C sites. In the first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(12), and one O(7) atom. The C(24)-C(13) bond length is 1.47 Å. The C(24)-O(12) bond length is 1.39 Å. The C(24)-O(7) bond length is 1.20 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(7) atom. The C(1)-C(16) bond length is 1.38 Å. The C(1)-C(18) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(20), one C(23), and one H(3) atom. The C(2)-C(20) bond length is 1.39 Å. The C(2)-C(23) bond length is 1.39 Å. The C(2)-H(3) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(5) atom. The C(3)-C(16) bond length is 1.39 Å. The C(3)-C(17) bond length is 1.46 Å. The C(3)-C(5) bond length is 1.40 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(23) and one H(2) atom. The C(4)-C(23) bond length is 1.40 Å. The C(4)-H(2) bond length is 0.93 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(12), one C(21), and one C(3) atom. The C(5)-C(12) bond length is 1.43 Å. The C(5)-C(21) bond length is 1.38 Å. In the seventh C site, C(6) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(22) atom. The C(6)-C(14) bond length is 1.52 Å. The C(6)-C(15) bond length is 1.40 Å. The C(6)-C(22) bond length is 1.39 Å. In the eighth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(13), and one O(3) atom. The C(7)-O(13) bond length is 1.26 Å. The C(7)-O(3) bond length is 1.25 Å. In the ninth C site, C(8) is bonded in a distorted single-bond geometry to one C(19) and one O(9) atom. The C(8)-C(19) bond length is 1.39 Å. The C(8)-O(9) bond length is 1.39 Å. In the tenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(4), and one O(8) atom. The C(9)-C(23) bond length is 1.51 Å. The C(9)-O(4) bond length is 1.27 Å. The C(9)-O(8) bond length is 1.25 Å. In the eleventh C site, C(10) is bonded in a distorted single-bond geometry to one C(12) and one O(11) atom. The C(10)-C(12) bond length is 1.39 Å. The C(10)-O(11) bond length is 1.39 Å. In the twelfth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(1), and one O(9) atom. The C(11)-C(20) bond length is 1.47 Å. The C(11)-O(1) bond length is 1.21 Å. The C(11)-O(9) bond length is 1.38 Å. In the thirteenth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(5) atom. The C(12)-C(13) bond length is 1.39 Å. In the fourteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(22), and one C(24) atom. The C(13)-C(22) bond length is 1.40 Å. In the fifteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(10), and one O(6) atom. The C(14)-O(10) bond length is 1.25 Å. The C(14)-O(6) bond length is 1.25 Å. In the sixteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(15)-H(4) bond length is 0.93 Å. In the seventeenth C site, C(16) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(11), and one O(5) atom. The C(17)-O(11) bond length is 1.37 Å. The C(17)-O(5) bond length is 1.21 Å. In the nineteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(18)-H(1) bond length is 0.93 Å. In the twentieth C site, C(19) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(8) atom. The C(19)-C(19) bond length is 1.43 Å. The C(19)-C(20) bond length is 1.39 Å. In the twenty-first C site, C(20) is bonded in a trigonal planar geometry to one C(11), one C(19), and one C(2) atom. In the twenty-second C site, C(21) is bonded in a distorted single-bond geometry to one C(5) and one O(12) atom. The C(21)-O(12) bond length is 1.38 Å. In the twenty-third C site, C(22) is bonded in a distorted single-bond geometry to one C(13), one C(6), and one H(5) atom. The C(22)-H(5) bond length is 0.93 Å. In the twenty-fourth C site, C(23) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(9) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(18) 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(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(2) atom. The H(6)-O(2) bond length is 0.83 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(11) atom. In the second O site, O(2) is bonded in a water-like geometry to two equivalent Ce(1) and two equivalent H(6) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ce(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ce(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Ce(1) and one C(14) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(24) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one C(11) and one C(8) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ce(1) and one C(14) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one C(10) and one C(17) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one C(21) and one C(24) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ce(1) and one C(7) atom. Linkers: 6 [O]C(=O)c1cc2oc(=O)c3cc(C([O])=O)cc4oc(=O)c(c1)c2c43. Metal clusters: 4 [Ce]. The MOF has largest included sphere 5.22 A, density 1.62 g/cm3, surface area 3455.77 m2/g, accessible volume 0.23 cm3/g

LAFFEG_clean

ZnC14N5H9O4C5H3 crystallizes in the trigonal R-3 space group. The structure consists of six 1,3,5-triisopropenyl benzene molecules inside a ZnC14N5H9O4 framework. In each ZnC14N5H9O4 framework, Zn(1) is bonded in a tetrahedral geometry to one N(2), one N(5), one O(2), and one O(4) atom. The Zn(1)-N(2) bond length is 2.01 Å. The Zn(1)-N(5) bond length is 1.99 Å. The Zn(1)-O(2) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.95 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(3), and one O(4) atom. The C(1)-C(2) 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 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(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 1.47 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 1.38 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), 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 trigonal planar geometry to one C(5) and two equivalent C(9) atoms. There is one shorter (1.40 Å) and one longer (1.41 Å) C(8)-C(9) bond length. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to two equivalent C(8) 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 bent 120 degrees geometry to one C(11), one O(1), and one O(2) atom. The C(10)-C(11) bond length is 1.49 Å. The C(10)-O(1) bond length is 1.23 Å. The C(10)-O(2) 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(16) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(16) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(16)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(19) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. The C(19)-N(2) bond length is 1.33 Å. The C(19)-N(4) bond length is 1.35 Å. The C(19)-N(5) bond length is 1.34 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one N(2) and one N(3) atom. The N(1)-N(2) bond length is 1.35 Å. The N(1)-N(3) bond length is 1.29 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Zn(1), one C(19), and one N(1) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one N(1) and one N(5) atom. The N(3)-N(5) bond length is 1.35 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(19), one H(11), and one H(12) atom. The N(4)-H(11) bond length is 0.86 Å. The N(4)-H(12) bond length is 0.86 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(1), one C(19), and one N(3) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one N(4) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one N(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(10) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(10) 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 bent 120 degrees geometry to one Zn(1) and one C(1) atom. Linkers: 15 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1 ,18 NC1=NN=N[N]1. Metal clusters: 18 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 5.84 A, density 1.02 g/cm3, surface area 4690.15 m2/g, accessible volume 0.53 cm3/g

UREVOE_clean

Sm2C21H9(NO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(3), one O(5), and one O(8) atom. The Sm(1)-O(1) bond length is 2.64 Å. The Sm(1)-O(10) bond length is 2.45 Å. The Sm(1)-O(12) bond length is 2.49 Å. The Sm(1)-O(2) bond length is 2.75 Å. The Sm(1)-O(3) bond length is 2.33 Å. The Sm(1)-O(5) bond length is 2.40 Å. The Sm(1)-O(8) bond length is 2.51 Å. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Sm(2)-O(11) bond length is 2.59 Å. The Sm(2)-O(12) bond length is 2.82 Å. The Sm(2)-O(2) bond length is 2.48 Å. The Sm(2)-O(4) bond length is 2.40 Å. The Sm(2)-O(6) bond length is 2.35 Å. The Sm(2)-O(7) bond length is 2.57 Å. The Sm(2)-O(8) bond length is 2.68 Å. The Sm(2)-O(9) bond length is 2.39 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.49 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(7) bond length is 1.49 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 1.35 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 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 1.27 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 1.29 Å. The C(7)-O(4) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(4) atom. The C(8)-C(9) bond length is 1.40 Å. The C(8)-N(2) bond length is 1.33 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(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 1.49 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(5) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-C(13) 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 N(2), and one H(6) atom. The C(12)-N(2) bond length is 1.32 Å. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(13)-O(5) bond length is 1.22 Å. The C(13)-O(6) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.27 Å. The C(14)-O(8) bond length is 1.27 Å. In the fifteenth C site, C(15) is bonded in a 3-coordinate geometry to one C(19), one N(3), and one H(7) atom. The C(15)-C(19) bond length is 1.39 Å. The C(15)-N(3) bond length is 1.32 Å. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(17), one N(3), and one H(8) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-N(3) bond length is 1.36 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(16), one C(18), and one C(21) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(21) bond length is 1.51 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(9) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(20) atom. The C(19)-C(20) bond length is 1.51 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(10), and one O(9) atom. The C(20)-O(10) bond length is 1.25 Å. The C(20)-O(9) bond length is 1.26 Å. In the twenty-first C site, C(21) is bonded in a bent 120 degrees geometry to one C(17), one O(11), and one O(12) atom. The C(21)-O(11) bond length is 1.24 Å. The C(21)-O(12) bond length is 1.24 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(1) and one C(5) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(12) and one C(8) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(15) and one C(16) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(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 Sm(1) and one C(6) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sm(1), one Sm(2), and one C(6) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sm(2) and one C(13) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Sm(2) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Sm(1), one Sm(2), and one C(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(20) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Sm(1) and one C(20) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Sm(2) and one C(21) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Sm(1), one Sm(2), and one C(21) atom. Linkers: 6 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 4 [Sm]. The MOF has largest included sphere 4.98 A, density 1.63 g/cm3, surface area 2869.56 m2/g, accessible volume 0.25 cm3/g

HAZGOF05_clean_h

ScH6(C2O)6 crystallizes in the triclinic P1 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1,2) is bonded in an octahedral geometry to one O(1,7); one O(2); one O(4,10); one O(5,8,11); and two equivalent O(6,9,12) atoms. The Sc(1,2)-O(1,7) bond length is 2.07 Å. The Sc(1,2)-O(2) bond length is 2.10 Å. The Sc(1,2)-O(4,10) bond length is 2.07 Å. The Sc(1,2)-O(5,8,11) bond length is 2.10 Å. Both Sc(1,2)-O(6,9,12) bond lengths are 2.05 Å. In the second Sc site, Sc(3) is bonded in an octahedral geometry to one O(13), one O(14), one O(16), one O(17), one O(21), and one O(24) atom. The Sc(3)-O(13) bond length is 2.07 Å. The Sc(3)-O(14) bond length is 2.10 Å. The Sc(3)-O(16) bond length is 2.07 Å. The Sc(3)-O(17) bond length is 2.10 Å. The Sc(3)-O(21) bond length is 2.05 Å. The Sc(3)-O(24) bond length is 2.05 Å. In the third Sc site, Sc(4) is bonded in an octahedral geometry to one O(15), one O(18), one O(19), one O(20), one O(22), and one O(23) atom. The Sc(4)-O(15) bond length is 2.05 Å. The Sc(4)-O(18) bond length is 2.05 Å. The Sc(4)-O(19) bond length is 2.07 Å. The Sc(4)-O(20) bond length is 2.10 Å. The Sc(4)-O(22) bond length is 2.07 Å. The Sc(4)-O(23) bond length is 2.10 Å. There are forty-two inequivalent C sites. In the first C site, C(1,11) is bonded in a distorted single-bond geometry to one C(16), one C(42), and one H(1) atom. The C(1,11)-C(16) bond length is 1.44 Å. The C(1,11)-C(42) bond length is 1.37 Å. The C(1,11)-H(1) bond length is 1.14 Å. In the second C site, C(2,12) is bonded in a bent 120 degrees geometry to one C(3), one O(2), and one O(3) atom. The C(2,12)-C(3) bond length is 1.57 Å. The C(2,12)-O(2) bond length is 1.22 Å. The C(2,12)-O(3) bond length is 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2,12); one C(4); and one C(5,15) atom. The C(3)-C(4) bond length is 1.43 Å. The C(3)-C(5,15) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(25), one C(3), and one H(2) atom. The C(4)-C(25) bond length is 1.43 Å. The C(4)-H(2) bond length is 1.14 Å. In the fifth C site, C(5,15) is bonded in a distorted single-bond geometry to one C(24), one C(3), and one H(3) atom. The C(5,15)-C(24) bond length is 1.43 Å. The C(5,15)-H(3) bond length is 1.14 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1,11); one C(44); and one H(4,10) atom. The C(6)-C(1,11) bond length is 1.44 Å. The C(6)-C(44) bond length is 1.37 Å. The C(6)-H(4,10) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(8); one O(5,8,11); and one O(6,9,12) atom. The C(7)-C(8) bond length is 1.57 Å. The C(7)-O(5,8,11) bond length is 1.22 Å. The C(7)-O(6,9,12) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.34 Å. The C(8)-C(9) bond length is 1.43 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(30); one C(8); and one H(5,8) atom. The C(9)-C(30) bond length is 1.43 Å. The C(9)-H(5,8) bond length is 1.14 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(29), one C(8), and one H(6) atom. The C(10)-C(29) bond length is 1.43 Å. The C(10)-H(6) bond length is 1.14 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(14); one C(2,12); and one C(5,15) atom. The C(13)-C(14) bond length is 1.43 Å. The C(13)-C(2,12) bond length is 1.57 Å. The C(13)-C(5,15) bond length is 1.34 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(13); one C(35); and one H(5,8) atom. The C(14)-C(35) bond length is 1.43 Å. The C(14)-H(5,8) bond length is 1.14 Å. In the thirteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(1,11); one C(44); and one H(4,10) atom. The C(16)-C(44) bond length is 1.37 Å. The C(16)-H(4,10) bond length is 1.14 Å. In the fourteenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(18); one O(5,8,11); and one O(6,9,12) atom. The C(17)-C(18) bond length is 1.57 Å. The C(17)-O(5,8,11) bond length is 1.22 Å. The C(17)-O(6,9,12) bond length is 1.26 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.42 Å. The C(18)-C(20) bond length is 1.34 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18); one C(40); and one H(11,14,20,23) atom. The C(19)-C(40) bond length is 1.43 Å. The C(19)-H(11,14,20,23) bond length is 1.14 Å. In the seventeenth C site, C(20) is bonded in a distorted single-bond geometry to one C(18); one C(39); and one H(9,12,24) atom. The C(20)-C(39) bond length is 1.43 Å. The C(20)-H(9,12,24) bond length is 1.14 Å. In the eighteenth C site, C(21,36) is bonded in a distorted single-bond geometry to one C(21,36); one C(46); and one H(13,22) atom. The C(21,36)-C(21,36) bond length is 1.44 Å. The C(21,36)-C(46) bond length is 1.37 Å. The C(21,36)-H(13,22) bond length is 1.14 Å. In the nineteenth C site, C(22,37) is bonded in a bent 120 degrees geometry to one C(23), one O(14), and one O(15) atom. The C(22,37)-C(23) bond length is 1.57 Å. The C(22,37)-O(14) bond length is 1.22 Å. The C(22,37)-O(15) bond length is 1.26 Å. In the twentieth C site, C(23) is bonded in a trigonal planar geometry to one C(22,37); one C(24); and one C(25) atom. The C(23)-C(24) bond length is 1.43 Å. The C(23)-C(25) bond length is 1.34 Å. In the twenty-first C site, C(24) is bonded in a distorted single-bond geometry to one C(23); one C(5,15); and one H(11,14,20,23) atom. The C(24)-H(11,14,20,23) bond length is 1.14 Å. In the twenty-second C site, C(25) is bonded in a distorted single-bond geometry to one C(23), one C(4), and one H(15) atom. The C(25)-H(15) bond length is 1.14 Å. In the twenty-third C site, C(26,31) is bonded in a distorted single-bond geometry to one C(26,31); one C(48); and one H(16,19) atom. The C(26,31)-C(26,31) bond length is 1.44 Å. The C(26,31)-C(48) bond length is 1.37 Å. The C(26,31)-H(16,19) bond length is 1.14 Å. In the twenty-fourth C site, C(27) is bonded in a bent 120 degrees geometry to one C(28), one O(17), and one O(18) atom. The C(27)-C(28) bond length is 1.57 Å. The C(27)-O(17) bond length is 1.22 Å. The C(27)-O(18) bond length is 1.26 Å. In the twenty-fifth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(30) atom. The C(28)-C(29) bond length is 1.43 Å. The C(28)-C(30) bond length is 1.34 Å. In the twenty-sixth C site, C(29) is bonded in a distorted single-bond geometry to one C(10), one C(28), and one H(17) atom. The C(29)-H(17) bond length is 1.14 Å. In the twenty-seventh C site, C(30) is bonded in a distorted single-bond geometry to one C(28); one C(9); and one H(18,21) atom. The C(30)-H(18,21) bond length is 1.14 Å. In the twenty-eighth C site, C(32) is bonded in a bent 120 degrees geometry to one C(33), one O(20), and one O(21) atom. The C(32)-C(33) bond length is 1.57 Å. The C(32)-O(20) bond length is 1.22 Å. The C(32)-O(21) bond length is 1.26 Å. In the twenty-ninth C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(35) atom. The C(33)-C(34) bond length is 1.43 Å. The C(33)-C(35) bond length is 1.34 Å. In the thirtieth C site, C(34) is bonded in a distorted single-bond geometry to one C(33); one C(5,15); and one H(11,14,20,23) atom. The C(34)-C(5,15) bond length is 1.43 Å. The C(34)-H(11,14,20,23) bond length is 1.14 Å. In the thirty-first C site, C(35) is bonded in a distorted single-bond geometry to one C(14); one C(33); and one H(18,21) atom. The C(35)-H(18,21) bond length is 1.14 Å. In the thirty-second C site, C(38) is bonded in a trigonal planar geometry to one C(22,37); one C(39); and one C(40) atom. The C(38)-C(22,37) bond length is 1.57 Å. The C(38)-C(39) bond length is 1.42 Å. The C(38)-C(40) bond length is 1.34 Å. In the thirty-third C site, C(39) is bonded in a distorted single-bond geometry to one C(20); one C(38); and one H(11,14,20,23) atom. The C(39)-H(11,14,20,23) bond length is 1.14 Å. In the thirty-fourth C site, C(40) is bonded in a distorted single-bond geometry to one C(19); one C(38); and one H(9,12,24) atom. The C(40)-H(9,12,24) bond length is 1.14 Å. In the thirty-fifth C site, C(41) is bonded in a bent 120 degrees geometry to one C(42) and two equivalent O(1,7) atoms. The C(41)-C(42) bond length is 1.54 Å. Both C(41)-O(1,7) bond lengths are 1.25 Å. In the thirty-sixth C site, C(42) is bonded in a trigonal planar geometry to one C(41) and two equivalent C(1,11) atoms. In the thirty-seventh C site, C(43) is bonded in a bent 120 degrees geometry to one C(44) and two equivalent O(4,10) atoms. The C(43)-C(44) bond length is 1.54 Å. Both C(43)-O(4,10) bond lengths are 1.25 Å. In the thirty-eighth C site, C(44) is bonded in a trigonal planar geometry to one C(16), one C(43), and one C(6) atom. In the thirty-ninth C site, C(45) is bonded in a bent 120 degrees geometry to one C(46), one O(13), and one O(19) atom. The C(45)-C(46) bond length is 1.54 Å. The C(45)-O(13) bond length is 1.25 Å. The C(45)-O(19) bond length is 1.25 Å. In the fortieth C site, C(46) is bonded in a trigonal planar geometry to one C(21,36); one C(26,31); and one C(45) atom. The C(46)-C(26,31) bond length is 1.37 Å. In the forty-first C site, C(47) is bonded in a bent 120 degrees geometry to one C(48), one O(16), and one O(22) atom. The C(47)-C(48) bond length is 1.54 Å. The C(47)-O(16) bond length is 1.25 Å. The C(47)-O(22) bond length is 1.25 Å. In the forty-second C site, C(48) is bonded in a trigonal planar geometry to one C(21,36); one C(26,31); and one C(47) atom. The C(48)-C(21,36) bond length is 1.37 Å. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1,11) 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(5,15) atom. In the fourth H site, H(4,10) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5,8) 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(1,11) atom. The H(7)-C(1,11) bond length is 1.14 Å. In the eighth H site, H(9,12,24) is bonded in a single-bond geometry to one C(5,15) atom. The H(9,12,24)-C(5,15) bond length is 1.14 Å. In the ninth H site, H(11,14,20,23) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(13,22) is bonded in a single-bond geometry to one C(21,36) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(16,19) is bonded in a single-bond geometry to one C(26,31) 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(18,21) is bonded in a single-bond geometry to one C(30) atom. There are eighteen inequivalent O sites. In the first O site, O(1,7) is bonded in a bent 150 degrees geometry to one Sc(1,2) and one C(41) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sc(1,2) and one C(2,12) atom. In the third O site, O(3) is bonded in a linear geometry to one Sc(1,2) and one C(2,12) atom. The O(3)-Sc(1,2) bond length is 2.05 Å. In the fourth O site, O(4,10) is bonded in a bent 150 degrees geometry to one Sc(1,2) and one C(43) atom. In the fifth O site, O(5,8,11) is bonded in a distorted bent 150 degrees geometry to one Sc(1,2) and one C(7) atom. In the sixth O site, O(6,9,12) is bonded in a linear geometry to one Sc(1,2) and one C(7) atom. In the seventh O site, O(13) is bonded in a bent 150 degrees geometry to one Sc(3) and one C(45) atom. In the eighth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Sc(3) and one C(22,37) atom. In the ninth O site, O(15) is bonded in a linear geometry to one Sc(4) and one C(22,37) atom. In the tenth O site, O(16) is bonded in a bent 150 degrees geometry to one Sc(3) and one C(47) atom. In the eleventh O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Sc(3) and one C(27) atom. In the twelfth O site, O(18) is bonded in a linear geometry to one Sc(4) and one C(27) atom. In the thirteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Sc(4) and one C(45) atom. In the fourteenth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Sc(4) and one C(32) atom. In the fifteenth O site, O(21) is bonded in a linear geometry to one Sc(3) and one C(32) atom. In the sixteenth O site, O(22) is bonded in a bent 150 degrees geometry to one Sc(4) and one C(47) atom. In the seventeenth O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Sc(4) and one C(22,37) atom. The O(23)-C(22,37) bond length is 1.22 Å. In the eighteenth O site, O(24) is bonded in a linear geometry to one Sc(3) and one C(22,37) atom. The O(24)-C(22,37) bond length is 1.26 Å. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 [Sc]. The MOF has largest included sphere 3.91 A, density 1.24 g/cm3, surface area 4123.99 m2/g, accessible volume 0.34 cm3/g

YABWOP_clean

V5C2P4H4O15F2 crystallizes in the monoclinic C2 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one V(3), one O(14), one O(5), one O(6), one O(7), and one O(8) atom to form distorted VVO5 pentagonal pyramids that share a cornercorner with one V(4)VO5 pentagonal pyramid, a cornercorner with one P(1)CO3 tetrahedra, a cornercorner with one P(2)CO3 tetrahedra, a cornercorner with one P(3)CO3 tetrahedra, and a cornercorner with one P(4)CO3 tetrahedra. The V(1)-V(3) bond length is 1.16 Å. The V(1)-O(14) bond length is 2.20 Å. The V(1)-O(5) bond length is 1.97 Å. The V(1)-O(6) bond length is 2.00 Å. The V(1)-O(7) bond length is 1.99 Å. The V(1)-O(8) bond length is 1.98 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to one V(4), one O(10), one O(11), one O(13), one O(2), and one O(3) atom. The V(2)-V(4) bond length is 1.16 Å. The V(2)-O(10) bond length is 1.97 Å. The V(2)-O(11) bond length is 1.99 Å. The V(2)-O(13) bond length is 1.59 Å. The V(2)-O(2) bond length is 1.98 Å. The V(2)-O(3) bond length is 1.97 Å. In the third V site, V(3) is bonded in a 6-coordinate geometry to one V(1), one O(15), one O(5), one O(6), one O(7), and one O(8) atom. The V(3)-O(15) bond length is 1.65 Å. The V(3)-O(5) bond length is 2.03 Å. The V(3)-O(6) bond length is 1.99 Å. The V(3)-O(7) bond length is 1.97 Å. The V(3)-O(8) bond length is 2.05 Å. In the fourth V site, V(4) is bonded to one V(2), one O(10), one O(11), one O(14), one O(2), and one O(3) atom to form distorted VVO5 pentagonal pyramids that share a cornercorner with one V(1)VO5 pentagonal pyramid, a cornercorner with one P(1)CO3 tetrahedra, a cornercorner with one P(2)CO3 tetrahedra, a cornercorner with one P(3)CO3 tetrahedra, and a cornercorner with one P(4)CO3 tetrahedra. The V(4)-O(10) bond length is 1.97 Å. The V(4)-O(11) bond length is 2.01 Å. The V(4)-O(14) bond length is 1.60 Å. The V(4)-O(2) bond length is 2.00 Å. The V(4)-O(3) bond length is 2.01 Å. In the fifth V site, V(5) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent F(1) atoms. Both V(5)-O(1) bond lengths are 2.02 Å. Both V(5)-F(1) bond lengths are 1.94 Å. In the sixth V site, V(6) is bonded in a square co-planar geometry to two equivalent O(12) and two equivalent F(2) atoms. Both V(6)-O(12) bond lengths are 2.02 Å. Both V(6)-F(2) bond lengths are 1.94 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one P(1); one P(3); and two equivalent H(1,2) atoms. The C(1)-P(1) bond length is 1.79 Å. The C(1)-P(3) bond length is 1.82 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a distorted tetrahedral geometry to one P(2); one P(4); and two equivalent H(3,4) atoms. The C(2)-P(2) bond length is 1.80 Å. The C(2)-P(4) bond length is 1.81 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(6) atom to form PCO3 tetrahedra that share a cornercorner with one V(1)VO5 pentagonal pyramid, a cornercorner with one V(4)VO5 pentagonal pyramid, and a cornercorner with one P(3)CO3 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to one C(2), one O(11), one O(12), and one O(8) atom to form PCO3 tetrahedra that share a cornercorner with one V(1)VO5 pentagonal pyramid, a cornercorner with one V(4)VO5 pentagonal pyramid, and a cornercorner with one P(4)CO3 tetrahedra. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(12) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one C(1), one O(3), one O(4), and one O(5) atom to form PCO3 tetrahedra that share a cornercorner with one V(1)VO5 pentagonal pyramid, a cornercorner with one V(4)VO5 pentagonal pyramid, and a cornercorner with one P(1)CO3 tetrahedra. The P(3)-O(3) bond length is 1.54 Å. The P(3)-O(4) bond length is 1.50 Å. The P(3)-O(5) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one C(2), one O(10), one O(7), and one O(9) atom to form distorted PCO3 tetrahedra that share a cornercorner with one V(1)VO5 pentagonal pyramid, a cornercorner with one V(4)VO5 pentagonal pyramid, and a cornercorner with one P(2)CO3 tetrahedra. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(7) bond length is 1.54 Å. The P(4)-O(9) bond length is 1.50 Å. There are two inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(2) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one V(4), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2), one V(4), and one P(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one V(2), one V(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(2), one V(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one V(6) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one V(2) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one V(1) and one V(4) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one V(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(5) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(6) atom. Linkers: 8 [O]P([O])(=O)CP([O])([O])=O. Metal clusters: 20 [V]. The MOF has largest included sphere 4.88 A, density 1.64 g/cm3, surface area 2683.97 m2/g, accessible volume 0.31 cm3/g

MEFJUE_clean

Cu3Zn6H18(C27O19)2 crystallizes in the cubic I23 space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 2.04 Å. Zn(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.97 Å. The Zn(1)-O(6) bond length is 1.91 Å. The Zn(1)-O(7) bond length is 1.94 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(8) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-C(9) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 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 1.22 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.20 Å. The C(9)-O(6) bond length is 1.28 Å. 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 seven inequivalent O sites. In the first O site, O(7) is bonded in a trigonal non-coplanar geometry to three equivalent Zn(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Zn]1O[C]O[Zn@@]2(O[C]=O)O[C]O[Zn@@](O[C]=O)(O[C]O1)O2 ,3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: idp. The MOF has largest included sphere 13.65 A, density 0.97 g/cm3, surface area 3523.20 m2/g, accessible volume 0.66 cm3/g

XICZAM_clean

Hf3C12H4(SO6)2 crystallizes in the cubic Fm-3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Both Hf(1)-O(1) bond lengths are 2.26 Å. Both Hf(1)-O(3) bond lengths are 2.12 Å. Both Hf(1)-O(4) bond lengths are 2.12 Å. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Hf(2)-O(3) bond lengths are 2.18 Å. Both Hf(2)-O(4) bond lengths are 2.13 Å. All Hf(2)-O(2) bond lengths are 2.20 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one 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 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-S(1) bond length is 1.71 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. H(1) is bonded in a single-bond geometry to one C(3) atom. S(1) is bonded in an L-shaped geometry to two equivalent C(2) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a trigonal non-coplanar geometry to one Hf(2) and two equivalent Hf(1) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Hf(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Hf(2) and one C(1) atom. In the fourth O site, O(3) is bonded in a trigonal non-coplanar geometry to one Hf(2) and two equivalent Hf(1) atoms. Linkers: 24 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 3 O=[C]O[Hf]1234O[C]O[Hf]5O[C]O[Hf]67(O[C]O[Hf]8O[C]O[Hf]9(O[C]O5)(O6)(O7)O[Hf](O[C]=O)(O[C]O8)(O9)(O1)O2)(O3)O4 ,1 O=[C]O[Hf]1234O[C]O[Hf]5O[C]O[Hf]67(O[C]O[Hf]8O[C]O[Hf]9(O[C]O5)(O1)(O2)O[Hf](O[C]=O)(O[C]O8)(O6)(O7)O9)(O3)O4 ,2 O=[C]O[Hf]123(O[C]=O)O[Hf]456(O[C]O[Hf]7O[C]O[Hf]89(O[C]O[Hf](O[C]O4)O[C]O[Hf](O[C]O7)(O8)(O9)(O1)O2)(O5)O6)O3. RCSR code: reo. The MOF has largest included sphere 19.52 A, density 1.26 g/cm3, surface area 1860.05 m2/g, accessible volume 0.59 cm3/g

HOCDOU_clean

Mn5P2H2(C5O13)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(12), one O(13), one O(2), one O(3), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)HO3 tetrahedra. The Mn(1)-O(11) bond length is 2.19 Å. The Mn(1)-O(12) bond length is 2.30 Å. The Mn(1)-O(13) bond length is 2.19 Å. The Mn(1)-O(2) bond length is 2.10 Å. The Mn(1)-O(3) bond length is 2.11 Å. The Mn(1)-O(9) bond length is 2.26 Å. In the second Mn site, Mn(2) is bonded in a distorted pentagonal planar geometry to one O(10), one O(12), one O(5), one O(7), and one O(8) atom. The Mn(2)-O(10) bond length is 2.22 Å. The Mn(2)-O(12) bond length is 2.20 Å. The Mn(2)-O(5) bond length is 2.21 Å. The Mn(2)-O(7) bond length is 2.19 Å. The Mn(2)-O(8) bond length is 2.19 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent P(1)HO3 tetrahedra. Both Mn(3)-O(1) bond lengths are 2.15 Å. Both Mn(3)-O(4) bond lengths are 2.18 Å. Both Mn(3)-O(6) bond lengths are 2.23 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(1)-O(4) bond length is 1.25 Å. The C(1)-O(5) 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(6) and one O(7) atom. The C(2)-O(6) bond length is 1.26 Å. The C(2)-O(7) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(8) and one O(9) atom. The C(3)-O(8) bond length is 1.25 Å. The C(3)-O(9) 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(10) and one O(11) atom. The C(4)-O(10) bond length is 1.24 Å. The C(4)-O(11) 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(13) atom. The C(5)-O(12) bond length is 1.26 Å. The C(5)-O(13) bond length is 1.24 Å. P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. The P(1)-H(1) bond length is 1.36 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.52 Å. H(1) is bonded in a single-bond geometry to one P(1) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(4) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one C(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(5) atom. Linkers: 5 [O]C(=O)C([O])=O. Metal clusters: 5 [Mn]. The MOF has largest included sphere 5.09 A, density 1.49 g/cm3, surface area 2916.22 m2/g, accessible volume 0.30 cm3/g

ESIGES02_clean

ZnPH3(C2O3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form ZnO4 tetrahedra that share corners with three equivalent P(1)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.96 Å. The Zn(1)-O(2) bond length is 1.93 Å. The Zn(1)-O(3) bond length is 1.92 Å. The Zn(1)-O(9) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to one O(12), one O(5), one O(6), and one O(8) atom to form ZnO4 tetrahedra that share corners with three equivalent P(2)O4 tetrahedra. The Zn(2)-O(12) bond length is 1.96 Å. The Zn(2)-O(5) bond length is 1.94 Å. The Zn(2)-O(6) bond length is 1.93 Å. The Zn(2)-O(8) bond length is 1.94 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(3), and one C(8) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.38 Å. The C(1)-C(8) bond length is 1.52 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one H(3) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-H(3) bond length is 0.90 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(3)-H(2) bond length is 0.96 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 H(4) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-H(4) bond length is 1.01 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(1) bond length is 1.06 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.52 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(11), and one O(12) atom. The C(7)-O(11) bond length is 1.23 Å. The C(7)-O(12) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(10), and one O(9) atom. The C(8)-O(10) bond length is 1.24 Å. The C(8)-O(9) bond length is 1.26 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Zn(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Zn(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.52 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. The H(5)-O(4) bond length is 0.93 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(7) atom. The H(6)-O(7) bond length is 0.80 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one H(6) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(8) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(7) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(7) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.26 A, density 1.29 g/cm3, surface area 3675.90 m2/g, accessible volume 0.51 cm3/g

INESIE_clean

Ni2C21N4H13O9(CH)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twelve 02329_fluka molecules inside a Ni2C21N4H13O9 framework. In the Ni2C21N4H13O9 framework, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(2), one N(4), one O(1), one O(3), one O(6), and one O(9) atom to form corner-sharing NiN2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. The Ni(1)-N(2) bond length is 2.10 Å. The Ni(1)-N(4) bond length is 2.11 Å. The Ni(1)-O(1) bond length is 2.06 Å. The Ni(1)-O(3) bond length is 2.09 Å. The Ni(1)-O(6) bond length is 2.03 Å. The Ni(1)-O(9) bond length is 2.11 Å. In the second Ni site, Ni(2) is bonded to one N(1), one N(3), one O(4), one O(5), one O(8), and one O(9) atom to form corner-sharing NiN2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. The Ni(2)-N(1) bond length is 2.10 Å. The Ni(2)-N(3) bond length is 2.08 Å. The Ni(2)-O(4) bond length is 2.02 Å. The Ni(2)-O(5) bond length is 2.10 Å. The Ni(2)-O(8) bond length is 2.08 Å. The Ni(2)-O(9) bond length is 2.13 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one 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 1.25 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) atom. The C(3)-H(1) 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(3) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth 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 1.34 Å. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(6) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a 3-coordinate geometry to one C(11), one N(2), and one H(7) atom. The C(9)-C(11) bond length is 1.38 Å. The C(9)-N(2) bond length is 1.33 Å. The C(9)-H(7) 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(8) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(8) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(9) atom. The C(11)-C(12) bond length is 1.50 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.25 Å. The C(12)-O(4) bond length is 1.26 Å. In the eleventh 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 1.50 Å. The C(13)-O(5) bond length is 1.26 Å. The C(13)-O(6) bond length is 1.25 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.38 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(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 fifteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(3), and one H(11) atom. The C(17)-N(3) bond length is 1.34 Å. The C(17)-H(11) bond length is 0.93 Å. In the sixteenth 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 seventeenth 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 1.51 Å. The C(19)-O(7) bond length is 1.25 Å. The C(19)-O(8) bond length is 1.26 Å. In the eighteenth 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 1.38 Å. The C(20)-C(24) bond length is 1.38 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 0.93 Å. In the twentieth 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 1.34 Å. The C(23)-H(15) bond length is 0.93 Å. In the twenty-first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(4), and one H(16) atom. The C(24)-N(4) bond length is 1.34 Å. The C(24)-H(16) 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 Ni(2), one C(5), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(8), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(2), one C(17), and one C(18) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ni(1), one C(23), and one C(24) atom. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(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 bent 150 degrees geometry to one Ni(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(13) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(13) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(19) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(19) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ni(1) and one Ni(2) atom. Linkers: 16 [O]C(=O)c1cccnc1. Metal clusters: 4 O=[C]O[Ni@]12O[C]O[Ni@](O[C]=O)(O[C]O1)O2. The MOF has largest included sphere 4.16 A, density 1.47 g/cm3, surface area 4026.88 m2/g, accessible volume 0.27 cm3/g

YOTXOW_clean

Al3C16N2O15 crystallizes in the monoclinic C2/c space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one O(1), one O(3), and two equivalent O(7) atoms to form edge-sharing AlNO4 square pyramids. The Al(1)-N(1) bond length is 1.96 Å. The Al(1)-O(1) bond length is 1.92 Å. The Al(1)-O(3) bond length is 1.99 Å. There is one shorter (1.82 Å) and one longer (1.83 Å) Al(1)-O(7) bond length. In the second Al site, Al(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Al(2)-O(5) bond lengths are 1.93 Å. Both Al(2)-O(6) bond lengths are 1.92 Å. Both Al(2)-O(8) bond lengths are 1.85 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one N(1) atom. The C(2)-C(3) bond length is 1.44 Å. The C(2)-N(1) bond length is 1.33 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.54 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 distorted single-bond geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.53 Å. The C(6)-N(1) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.33 Å. The C(7)-O(4) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.30 Å. The C(8)-O(6) bond length is 1.29 Å. N(1) is bonded in a trigonal planar geometry to one Al(1), one C(2), and one C(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Al(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(2) and one C(8) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to two equivalent Al(1) atoms. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to two equivalent Al(2) atoms. Linkers: 8 [O]C(=O)c1[c]c(C([O])=O)nc(C([O])=O)[c]1. Metal clusters: 12 [Al]. The MOF has largest included sphere 6.29 A, density 1.37 g/cm3, surface area 3828.36 m2/g, accessible volume 0.26 cm3/g

LATYOX_clean

Zn(CO2)4(C3H2)2(C3NH4)2(C6H5NH)2 is Indium-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two 14967-65-8 molecules; two 2,3-dimethyl-1,3-butadiene molecules; four trimethylamine molecules; and two Zn(CO2)4 clusters. In each Zn(CO2)4 cluster, Zn(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 1.96 Å. Both Zn(1)-O(3) bond lengths are 1.97 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.24 Å. 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(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the third O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. Linkers: 4 [C]CN1[CH]C=C(C2=C[CH]N(CC([O])=O)C=C2)C=C1 ,4 [O]C(=O)CN1[CH]C=C(C2=C[CH]N(CC([O])=O)C=C2)C=C1. Metal clusters: 2 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. RCSR code: dia. The MOF has largest included sphere 8.47 A, density 0.90 g/cm3, surface area 5067.82 m2/g, accessible volume 0.67 cm3/g

LULVOF_clean

Co3C37H21(NO3)4(C2H)12(CH)7 is Indium-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twenty-eight 02329_fluka molecules; twelve hexa-1,5-diene-3-yne, 2,5-dimethyl- molecules; and four Co3C37H21(NO3)4 clusters. In each Co3C37H21(NO3)4 cluster, there are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(3), one N(4), one O(1), one O(11), one O(5), and one O(6) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 74°. The Co(1)-N(3) bond length is 2.16 Å. The Co(1)-N(4) bond length is 2.09 Å. The Co(1)-O(1) bond length is 2.03 Å. The Co(1)-O(11) bond length is 2.03 Å. The Co(1)-O(5) bond length is 2.23 Å. The Co(1)-O(6) bond length is 2.12 Å. In the second Co site, Co(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 69-74°. The Co(2)-O(12) bond length is 2.16 Å. The Co(2)-O(2) bond length is 2.11 Å. The Co(2)-O(3) bond length is 2.08 Å. The Co(2)-O(6) bond length is 2.13 Å. The Co(2)-O(7) bond length is 2.12 Å. The Co(2)-O(9) bond length is 2.09 Å. In the third Co site, Co(3) is bonded to one N(1), one N(2), one O(10), one O(4), one O(7), and one O(8) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 69°. The Co(3)-N(1) bond length is 2.13 Å. The Co(3)-N(2) bond length is 2.12 Å. The Co(3)-O(10) bond length is 2.03 Å. The Co(3)-O(4) bond length is 2.03 Å. The Co(3)-O(7) bond length is 2.14 Å. The Co(3)-O(8) bond length is 2.23 Å. There are thirty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 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 1.37 Å. The C(2)-C(7) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the fifth C site, C(12) is bonded in a distorted single-bond geometry to 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 0.95 Å. In the sixth 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(14) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.51 Å. In the seventh C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(14)-H(7) bond length is 0.95 Å. In the eighth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(16)-O(3) bond length is 1.27 Å. The C(16)-O(4) bond length is 1.26 Å. In the ninth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(5), and one O(6) atom. The C(17)-C(18) bond length is 1.48 Å. The C(17)-O(5) bond length is 1.27 Å. The C(17)-O(6) bond length is 1.30 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-C(23) bond length is 1.40 Å. In the eleventh C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(9) atom. The C(19)-H(9) bond length is 0.95 Å. In the twelfth C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(12) atom. The C(23)-H(12) bond length is 0.95 Å. In the thirteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(14) atom. The C(28)-C(29) bond length is 1.40 Å. The C(28)-H(14) bond length is 0.95 Å. In the fourteenth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(32) atom. The C(29)-C(30) bond length is 1.37 Å. The C(29)-C(32) bond length is 1.51 Å. In the fifteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(15) atom. The C(30)-H(15) bond length is 0.95 Å. In the sixteenth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(7), and one O(8) atom. The C(32)-O(7) bond length is 1.29 Å. The C(32)-O(8) bond length is 1.26 Å. In the seventeenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(10), and one O(9) atom. The C(33)-C(34) bond length is 1.51 Å. The C(33)-O(10) bond length is 1.27 Å. The C(33)-O(9) bond length is 1.25 Å. In the eighteenth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(39) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(39) bond length is 1.40 Å. In the nineteenth C site, C(35) is bonded in a single-bond geometry to one C(34) and one H(17,20) atom. The C(35)-H(17,20) bond length is 0.95 Å. In the twentieth C site, C(39) is bonded in a distorted single-bond geometry to one C(34) and one H(17,20) atom. The C(39)-H(17,20) bond length is 0.95 Å. In the twenty-first C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(22) atom. The C(44)-C(45) bond length is 1.41 Å. The C(44)-H(22) bond length is 0.95 Å. In the twenty-second C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.38 Å. The C(45)-C(48) bond length is 1.51 Å. In the twenty-third C site, C(46) is bonded in a distorted single-bond geometry to one C(45) and one H(23) atom. The C(46)-H(23) bond length is 0.95 Å. In the twenty-fourth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(45), one O(11), and one O(12) atom. The C(48)-O(11) bond length is 1.27 Å. The C(48)-O(12) bond length is 1.25 Å. In the twenty-fifth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(25) atom. The C(49)-N(1) bond length is 1.33 Å. The C(49)-H(25) bond length is 0.95 Å. In the twenty-sixth C site, C(52) is bonded in a distorted single-bond geometry to one C(53) and one H(28) atom. The C(52)-C(53) bond length is 1.40 Å. The C(52)-H(28) bond length is 0.95 Å. In the twenty-seventh C site, C(53) is bonded in a distorted trigonal planar geometry to one C(52), one C(54), and one N(1) atom. The C(53)-C(54) bond length is 1.50 Å. The C(53)-N(1) bond length is 1.33 Å. In the twenty-eighth C site, C(54) is bonded in a distorted trigonal planar geometry to one C(53), one C(55), and one N(2) atom. The C(54)-C(55) bond length is 1.39 Å. The C(54)-N(2) bond length is 1.36 Å. In the twenty-ninth C site, C(55) is bonded in a single-bond geometry to one C(54) and one H(29) atom. The C(55)-H(29) bond length is 0.95 Å. In the thirtieth C site, C(57) is bonded in a distorted single-bond geometry to one C(58) and one H(31) atom. The C(57)-C(58) bond length is 1.40 Å. The C(57)-H(31) bond length is 0.95 Å. In the thirty-first C site, C(58) is bonded in a distorted trigonal planar geometry to one C(57), one N(2), and one H(32) atom. The C(58)-N(2) bond length is 1.34 Å. The C(58)-H(32) bond length is 0.95 Å. In the thirty-second C site, C(59) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(33) atom. The C(59)-N(3) bond length is 1.34 Å. The C(59)-H(33) bond length is 0.95 Å. In the thirty-third C site, C(62) is bonded in a distorted single-bond geometry to one C(63) and one H(36) atom. The C(62)-C(63) bond length is 1.41 Å. The C(62)-H(36) bond length is 0.95 Å. In the thirty-fourth C site, C(63) is bonded in a distorted trigonal planar geometry to one C(62), one C(64), and one N(3) atom. The C(63)-C(64) bond length is 1.50 Å. The C(63)-N(3) bond length is 1.31 Å. In the thirty-fifth C site, C(64) is bonded in a distorted trigonal planar geometry to one C(63), one C(65), and one N(4) atom. The C(64)-C(65) bond length is 1.41 Å. The C(64)-N(4) bond length is 1.34 Å. In the thirty-sixth C site, C(65) is bonded in a distorted single-bond geometry to one C(64) and one H(37) atom. The C(65)-H(37) bond length is 0.95 Å. In the thirty-seventh C site, C(68) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(40) atom. The C(68)-N(4) bond length is 1.35 Å. The C(68)-H(40) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Co(3), one C(54), and one C(58) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(59), and one C(63) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(64), and one C(68) atom. In the fourth N site, N(1) is bonded in a trigonal planar geometry to one Co(3), one C(49), and one C(53) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(28) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(30) atom. In the ninth H site, H(17,20) is bonded in a single-bond geometry to one C(35) atom. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(44) atom. In the eleventh H site, H(23) is bonded in a single-bond geometry to one C(46) atom. In the twelfth H site, H(25) is bonded in a single-bond geometry to one C(49) atom. In the thirteenth H site, H(28) is bonded in a single-bond geometry to one C(52) atom. In the fourteenth H site, H(29) is bonded in a single-bond geometry to one C(55) atom. In the fifteenth H site, H(31) is bonded in a single-bond geometry to one C(57) atom. In the sixteenth H site, H(32) is bonded in a single-bond geometry to one C(58) atom. In the seventeenth H site, H(33) is bonded in a single-bond geometry to one C(59) atom. In the eighteenth H site, H(36) is bonded in a single-bond geometry to one C(62) atom. In the nineteenth H site, H(37) is bonded in a single-bond geometry to one C(65) atom. In the twentieth H site, H(40) is bonded in a single-bond geometry to one C(68) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one C(32) atom. In the third O site, O(8) is bonded in a distorted L-shaped geometry to one Co(3) and one C(32) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(16) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(3) and one C(16) atom. In the sixth O site, O(5) is bonded in an L-shaped geometry to one Co(1) and one C(17) atom. In the seventh O site, O(6) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one C(17) atom. In the eighth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(33) atom. In the ninth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(33) atom. In the tenth O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one C(1) atom. In the eleventh O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(48) atom. In the twelfth O site, O(11) is bonded in a bent 120 degrees geometry to one Co(1) and one C(48) atom. Linkers: 12 [O]C(=O)c1ccc(C#Cc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Co]2(O1)O[C]O[Co]13(O[C]O[Co](O[C]O1)O[C]O3)O[C]O2. RCSR code: sxb. The MOF has largest included sphere 5.17 A, density 1.21 g/cm3, surface area 4653.05 m2/g, accessible volume 0.31 cm3/g

EXOJAC_clean

CuH16(C4N)4(CH)8 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight isobutylene molecules and four CuH16(C4N)4 clusters. In each CuH16(C4N)4 cluster, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(1)-N(1) bond lengths are 2.06 Å. Both Cu(1)-N(2) bond lengths are 2.03 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. 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(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(12), one C(2), and one C(4) atom. The C(3)-C(12) bond length is 1.53 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) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.32 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the eighth C site, C(12) is bonded in a water-like geometry to one C(3), one H(11), and one H(12) atom. The C(12)-H(11) bond length is 0.97 Å. The C(12)-H(12) bond length is 0.97 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one 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 eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. Linkers: 8 c1cc(CCc2ccncc2)ccn1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 5.73 A, density 0.89 g/cm3, surface area 5459.58 m2/g, accessible volume 0.59 cm3/g

VOYXUE_clean

Cd6C79H47(NO2)10(CH)21C6NH5C4NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eighty-four 02329_fluka molecules, four methyl(propan-2-ylidene)azanium molecules, four C6NH5 clusters, and four Cd6C79H47(NO2)10 clusters. In each C6NH5 cluster, there are six inequivalent C sites. In the first C site, C(40) is bonded in a distorted single-bond geometry to one C(41) and one H(30,31) atom. The C(40)-C(41) bond length is 1.38 Å. The C(40)-H(30,31) bond length is 0.95 Å. In the second C site, C(41) is bonded in a distorted trigonal planar geometry to one C(40), one C(42), and one N(5) atom. The C(41)-C(42) bond length is 1.36 Å. The C(41)-N(5) bond length is 1.39 Å. In the third C site, C(42) is bonded in a distorted single-bond geometry to one C(41) and one H(30,31) atom. The C(42)-H(30,31) bond length is 0.95 Å. In the fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(45), one C(48), and one N(5) atom. The C(44)-C(45) bond length is 1.36 Å. The C(44)-C(48) bond length is 1.40 Å. The C(44)-N(5) bond length is 1.38 Å. In the fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(33) atom. The C(45)-H(33) bond length is 0.95 Å. In the sixth C site, C(48) is bonded in a single-bond geometry to one C(44) and one H(36) atom. The C(48)-H(36) bond length is 0.95 Å. N(5) is bonded in a trigonal planar geometry to one C(41), one C(44), and one H(2) atom. The N(5)-H(2) bond length is 0.88 Å. There are four inequivalent H sites. In the first H site, H(30,31) is bonded in a single-bond geometry to one C(40) atom. In the second H site, H(33) is bonded in a single-bond geometry to one C(45) atom. In the third H site, H(2) is bonded in a single-bond geometry to one N(5) atom. In the fourth H site, H(36) is bonded in a single-bond geometry to one C(48) atom. In each Cd6C79H47(NO2)10 cluster, there are six inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in an octahedral geometry to one N(1), one N(4), one O(1), one O(3), one O(5), and one O(7) atom. The Cd(1)-N(1) bond length is 2.25 Å. The Cd(1)-N(4) bond length is 2.27 Å. The Cd(1)-O(1) bond length is 2.39 Å. The Cd(1)-O(3) bond length is 2.36 Å. The Cd(1)-O(5) bond length is 2.38 Å. The Cd(1)-O(7) bond length is 2.27 Å. In the second Cd site, Cd(2) is bonded in a T-shaped geometry to one N(7), one O(1), and one O(2) atom. The Cd(2)-N(7) bond length is 2.30 Å. The Cd(2)-O(1) bond length is 2.55 Å. The Cd(2)-O(2) bond length is 2.46 Å. In the third Cd site, Cd(3) is bonded in an octahedral geometry to one N(12), one N(9), one O(11), one O(13), one O(15), and one O(9) atom. The Cd(3)-N(12) bond length is 2.28 Å. The Cd(3)-N(9) bond length is 2.26 Å. The Cd(3)-O(11) bond length is 2.34 Å. The Cd(3)-O(13) bond length is 2.31 Å. The Cd(3)-O(15) bond length is 2.29 Å. The Cd(3)-O(9) bond length is 2.44 Å. In the fourth Cd site, Cd(4) is bonded in a 5-coordinate geometry to one N(6), one O(10), one O(13), one O(14), and one O(9) atom. The Cd(4)-N(6) bond length is 2.28 Å. The Cd(4)-O(10) bond length is 2.48 Å. The Cd(4)-O(13) bond length is 2.48 Å. The Cd(4)-O(14) bond length is 2.41 Å. The Cd(4)-O(9) bond length is 2.38 Å. In the fifth Cd site, Cd(5) is bonded in a 6-coordinate geometry to one N(10), one O(17), one O(19), one O(3), one O(4), and one O(5) atom. The Cd(5)-N(10) bond length is 2.26 Å. The Cd(5)-O(17) bond length is 2.19 Å. The Cd(5)-O(19) bond length is 2.62 Å. The Cd(5)-O(3) bond length is 2.41 Å. The Cd(5)-O(4) bond length is 2.39 Å. The Cd(5)-O(5) bond length is 2.44 Å. In the sixth Cd site, Cd(6) is bonded in a 3-coordinate geometry to one N(3), one O(12), and one O(20) atom. The Cd(6)-N(3) bond length is 2.31 Å. The Cd(6)-O(12) bond length is 2.31 Å. The Cd(6)-O(20) bond length is 2.24 Å. There are seventy-nine 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 1.47 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(35) and one H(5) atom. The C(2)-C(35) bond length is 1.40 Å. The C(2)-H(5) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(4)-H(6) bond length is 0.95 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(9) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.49 Å. In the seventh 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 1.42 Å. The C(9)-C(14) bond length is 1.39 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(15) bond length is 1.49 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(10) atom. The C(11)-H(10) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(13) atom. The C(14)-H(13) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(15)-O(3) bond length is 1.27 Å. The C(15)-O(4) bond length is 1.27 Å. In the twelfth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(16)-C(17) bond length is 1.49 Å. The C(16)-O(5) bond length is 1.26 Å. The C(16)-O(6) bond length is 1.25 Å. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(22) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(22) bond length is 1.38 Å. In the fourteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-C(23) bond length is 1.50 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(14) atom. The C(19)-H(14) bond length is 0.95 Å. In the sixteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(17) atom. The C(22)-H(17) bond length is 0.95 Å. In the seventeenth C site, C(23) is bonded in a trigonal planar geometry to one C(18), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.34 Å. The C(23)-C(28) bond length is 1.43 Å. In the eighteenth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(29) atom. The C(24)-C(25) bond length is 1.43 Å. The C(24)-C(29) bond length is 1.46 Å. In the nineteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(18) atom. The C(25)-H(18) bond length is 0.95 Å. In the twentieth C site, C(28) is bonded in a distorted single-bond geometry to one C(23) and one H(21) atom. The C(28)-H(21) bond length is 0.95 Å. In the twenty-first C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(7), and one O(8) atom. The C(29)-O(7) bond length is 1.35 Å. The C(29)-O(8) bond length is 1.22 Å. In the twenty-second C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(22) atom. The C(30)-N(1) bond length is 1.35 Å. The C(30)-H(22) bond length is 0.95 Å. In the twenty-third C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(23) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(23) bond length is 0.95 Å. In the twenty-fourth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one N(2) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-N(2) bond length is 1.38 Å. In the twenty-fifth C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(33)-H(24) bond length is 0.95 Å. In the twenty-sixth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(25) atom. The C(34)-N(1) bond length is 1.35 Å. The C(34)-H(25) bond length is 0.95 Å. In the twenty-seventh C site, C(35) is bonded in a distorted single-bond geometry to one C(2), one C(36), and one N(2) atom. The C(35)-C(36) bond length is 1.40 Å. The C(35)-N(2) bond length is 1.38 Å. In the twenty-eighth C site, C(36) is bonded in a single-bond geometry to one C(35), one C(37), and one H(26) atom. The C(36)-C(37) bond length is 1.36 Å. The C(36)-H(26) bond length is 0.95 Å. In the twenty-ninth C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one N(3), and one H(27) atom. The C(37)-N(3) bond length is 1.34 Å. The C(37)-H(27) bond length is 0.95 Å. In the thirtieth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(28) atom. The C(38)-N(3) bond length is 1.33 Å. The C(38)-H(28) bond length is 0.95 Å. In the thirty-first C site, C(39) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(29) atom. The C(39)-N(4) bond length is 1.34 Å. The C(39)-H(29) bond length is 0.95 Å. In the thirty-second C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(32) atom. The C(43)-N(4) bond length is 1.33 Å. The C(43)-H(32) bond length is 0.95 Å. In the thirty-third C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(34) atom. The C(46)-N(6) bond length is 1.34 Å. The C(46)-H(34) bond length is 0.95 Å. In the thirty-fourth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(35) atom. The C(47)-N(6) bond length is 1.34 Å. The C(47)-H(35) bond length is 0.95 Å. In the thirty-fifth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(37) atom. The C(49)-N(7) bond length is 1.33 Å. The C(49)-H(37) bond length is 0.95 Å. In the thirty-sixth C site, C(52) is bonded in a distorted single-bond geometry to one C(53) and one H(39) atom. The C(52)-C(53) bond length is 1.38 Å. The C(52)-H(39) bond length is 0.95 Å. In the thirty-seventh C site, C(53) is bonded in a distorted trigonal planar geometry to one C(52), one N(7), and one H(40) atom. The C(53)-N(7) bond length is 1.33 Å. The C(53)-H(40) bond length is 0.95 Å. In the thirty-eighth C site, C(56) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(42) atom. The C(56)-N(9) bond length is 1.34 Å. The C(56)-H(42) bond length is 0.95 Å. In the thirty-ninth C site, C(57) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(43) atom. The C(57)-N(9) bond length is 1.35 Å. The C(57)-H(43) bond length is 0.95 Å. In the fortieth C site, C(59) is bonded in a distorted bent 120 degrees geometry to one C(60), one O(10), and one O(9) atom. The C(59)-C(60) bond length is 1.48 Å. The C(59)-O(10) bond length is 1.25 Å. The C(59)-O(9) bond length is 1.26 Å. In the forty-first C site, C(60) is bonded in a trigonal planar geometry to one C(59), one C(61), and one C(65) atom. The C(60)-C(61) bond length is 1.42 Å. The C(60)-C(65) bond length is 1.37 Å. In the forty-second C site, C(61) is bonded in a trigonal planar geometry to one C(60), one C(62), and one C(66) atom. The C(61)-C(62) bond length is 1.39 Å. The C(61)-C(66) bond length is 1.49 Å. In the forty-third C site, C(62) is bonded in a distorted single-bond geometry to one C(61) and one H(45) atom. The C(62)-H(45) bond length is 0.95 Å. In the forty-fourth C site, C(65) is bonded in a distorted single-bond geometry to one C(60) and one H(48) atom. The C(65)-H(48) bond length is 0.95 Å. In the forty-fifth C site, C(66) is bonded in a trigonal planar geometry to one C(61), one C(67), and one C(71) atom. The C(66)-C(67) bond length is 1.41 Å. The C(66)-C(71) bond length is 1.39 Å. In the forty-sixth C site, C(67) is bonded in a trigonal planar geometry to one C(66), one C(68), and one C(72) atom. The C(67)-C(68) bond length is 1.39 Å. The C(67)-C(72) bond length is 1.49 Å. In the forty-seventh C site, C(68) is bonded in a distorted single-bond geometry to one C(67) and one H(49) atom. The C(68)-H(49) bond length is 0.95 Å. In the forty-eighth C site, C(71) is bonded in a distorted single-bond geometry to one C(66) and one H(52) atom. The C(71)-H(52) bond length is 0.95 Å. In the forty-ninth C site, C(72) is bonded in a distorted bent 120 degrees geometry to one C(67), one O(11), and one O(12) atom. The C(72)-O(11) bond length is 1.27 Å. The C(72)-O(12) bond length is 1.27 Å. In the fiftieth C site, C(73) is bonded in a bent 120 degrees geometry to one C(74), one O(13), and one O(14) atom. The C(73)-C(74) bond length is 1.50 Å. The C(73)-O(13) bond length is 1.28 Å. The C(73)-O(14) bond length is 1.24 Å. In the fifty-first C site, C(74) is bonded in a trigonal planar geometry to one C(73), one C(75), and one C(79) atom. The C(74)-C(75) bond length is 1.41 Å. The C(74)-C(79) bond length is 1.39 Å. In the fifty-second C site, C(75) is bonded in a trigonal planar geometry to one C(74), one C(76), and one C(80) atom. The C(75)-C(76) bond length is 1.38 Å. The C(75)-C(80) bond length is 1.50 Å. In the fifty-third C site, C(76) is bonded in a distorted single-bond geometry to one C(75) and one H(53) atom. The C(76)-H(53) bond length is 0.95 Å. In the fifty-fourth C site, C(79) is bonded in a distorted single-bond geometry to one C(74) and one H(56) atom. The C(79)-H(56) bond length is 0.95 Å. In the fifty-fifth C site, C(80) is bonded in a trigonal planar geometry to one C(75), one C(81), and one C(85) atom. The C(80)-C(81) bond length is 1.40 Å. The C(80)-C(85) bond length is 1.40 Å. In the fifty-sixth C site, C(81) is bonded in a trigonal planar geometry to one C(80), one C(82), and one C(86) atom. The C(81)-C(82) bond length is 1.41 Å. The C(81)-C(86) bond length is 1.52 Å. In the fifty-seventh C site, C(82) is bonded in a distorted single-bond geometry to one C(81) and one H(57) atom. The C(82)-H(57) bond length is 0.95 Å. In the fifty-eighth C site, C(85) is bonded in a distorted single-bond geometry to one C(80) and one H(60) atom. The C(85)-H(60) bond length is 0.95 Å. In the fifty-ninth C site, C(86) is bonded in a distorted bent 120 degrees geometry to one C(81), one O(15), and one O(16) atom. The C(86)-O(15) bond length is 1.29 Å. The C(86)-O(16) bond length is 1.24 Å. In the sixtieth C site, C(87) is bonded in a distorted bent 120 degrees geometry to one C(88), one O(17), and one O(18) atom. The C(87)-C(88) bond length is 1.52 Å. The C(87)-O(17) bond length is 1.27 Å. The C(87)-O(18) bond length is 1.24 Å. In the sixty-first C site, C(88) is bonded in a trigonal planar geometry to one C(87), one C(89), and one C(93) atom. The C(88)-C(89) bond length is 1.40 Å. The C(88)-C(93) bond length is 1.40 Å. In the sixty-second C site, C(89) is bonded in a trigonal planar geometry to one C(88), one C(90), and one C(94) atom. The C(89)-C(90) bond length is 1.41 Å. The C(89)-C(94) bond length is 1.48 Å. In the sixty-third C site, C(90) is bonded in a distorted single-bond geometry to one C(89) and one H(61) atom. The C(90)-H(61) bond length is 0.95 Å. In the sixty-fourth C site, C(93) is bonded in a distorted single-bond geometry to one C(88) and one H(64) atom. The C(93)-H(64) bond length is 0.95 Å. In the sixty-fifth C site, C(94) is bonded in a trigonal planar geometry to one C(89), one C(95), and one C(99) atom. The C(94)-C(95) bond length is 1.39 Å. The C(94)-C(99) bond length is 1.40 Å. In the sixty-sixth C site, C(95) is bonded in a trigonal planar geometry to one C(100), one C(94), and one C(96) atom. The C(95)-C(100) bond length is 1.52 Å. The C(95)-C(96) bond length is 1.40 Å. In the sixty-seventh C site, C(96) is bonded in a distorted single-bond geometry to one C(95) and one H(65) atom. The C(96)-H(65) bond length is 0.95 Å. In the sixty-eighth C site, C(99) is bonded in a distorted single-bond geometry to one C(94) and one H(68) atom. The C(99)-H(68) bond length is 0.95 Å. In the sixty-ninth C site, C(100) is bonded in a distorted bent 120 degrees geometry to one C(95), one O(19), and one O(20) atom. The C(100)-O(19) bond length is 1.25 Å. The C(100)-O(20) bond length is 1.25 Å. In the seventieth C site, C(101) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(69) atom. The C(101)-N(10) bond length is 1.36 Å. The C(101)-H(69) bond length is 0.95 Å. In the seventy-first C site, C(102) is bonded in a distorted single-bond geometry to one C(103) and one H(70) atom. The C(102)-C(103) bond length is 1.40 Å. The C(102)-H(70) bond length is 0.95 Å. In the seventy-second C site, C(103) is bonded in a distorted single-bond geometry to one C(102), one C(104), and one N(11) atom. The C(103)-C(104) bond length is 1.39 Å. The C(103)-N(11) bond length is 1.38 Å. In the seventy-third C site, C(104) is bonded in a single-bond geometry to one C(103) and one H(71) atom. The C(104)-H(71) bond length is 0.95 Å. In the seventy-fourth C site, C(105) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(72) atom. The C(105)-N(10) bond length is 1.32 Å. The C(105)-H(72) bond length is 0.95 Å. In the seventy-fifth C site, C(106) is bonded in a distorted trigonal planar geometry to one C(107), one C(110), and one N(11) atom. The C(106)-C(107) bond length is 1.40 Å. The C(106)-C(110) bond length is 1.41 Å. The C(106)-N(11) bond length is 1.40 Å. In the seventy-sixth C site, C(107) is bonded in a distorted single-bond geometry to one C(106), one C(108), and one H(73) atom. The C(107)-C(108) bond length is 1.38 Å. The C(107)-H(73) bond length is 0.95 Å. In the seventy-seventh C site, C(108) is bonded in a distorted trigonal planar geometry to one C(107), one N(12), and one H(74) atom. The C(108)-N(12) bond length is 1.36 Å. The C(108)-H(74) bond length is 0.95 Å. In the seventy-eighth C site, C(109) is bonded in a distorted trigonal planar geometry to one C(110), one N(12), and one H(75) atom. The C(109)-C(110) bond length is 1.37 Å. The C(109)-N(12) bond length is 1.33 Å. The C(109)-H(75) bond length is 0.95 Å. In the seventy-ninth C site, C(110) is bonded in a distorted single-bond geometry to one C(106), one C(109), and one H(76) atom. The C(110)-H(76) bond length is 0.95 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(30), and one C(34) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(32), one C(35), and one H(1) atom. The N(2)-H(1) bond length is 0.88 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(6), one C(37), and one C(38) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(39), and one C(43) atom. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one Cd(4), one C(46), and one C(47) atom. In the sixth N site, N(7) is bonded in a trigonal planar geometry to one Cd(2), one C(49), and one C(53) atom. In the seventh N site, N(9) is bonded in a trigonal planar geometry to one Cd(3), one C(56), and one C(57) atom. In the eighth N site, N(10) is bonded in a trigonal planar geometry to one Cd(5), one C(101), and one C(105) atom. In the ninth N site, N(11) is bonded in a trigonal planar geometry to one C(103), one C(106), and one H(4) atom. The N(11)-H(4) bond length is 0.88 Å. In the tenth N site, N(12) is bonded in a trigonal planar geometry to one Cd(3), one C(108), and one C(109) atom. There are forty-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(4) is bonded in a single-bond geometry to one N(11) atom. In the third H site, H(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 C(4) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(23) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(33) atom. In the fifteenth H site, H(25) is bonded in a single-bond geometry to one C(34) atom. In the sixteenth H site, H(26) is bonded in a single-bond geometry to one C(36) atom. In the seventeenth H site, H(27) is bonded in a single-bond geometry to one C(37) atom. In the eighteenth H site, H(28) is bonded in a single-bond geometry to one C(38) atom. In the nineteenth H site, H(29) is bonded in a single-bond geometry to one C(39) atom. In the twentieth H site, H(32) is bonded in a single-bond geometry to one C(43) atom. In the twenty-first H site, H(34) is bonded in a single-bond geometry to one C(46) atom. In the twenty-second H site, H(35) is bonded in a single-bond geometry to one C(47) atom. In the twenty-third H site, H(37) is bonded in a single-bond geometry to one C(49) atom. In the twenty-fourth H site, H(39) is bonded in a single-bond geometry to one C(52) atom. In the twenty-fifth H site, H(40) is bonded in a single-bond geometry to one C(53) atom. In the twenty-sixth H site, H(42) is bonded in a single-bond geometry to one C(56) atom. In the twenty-seventh H site, H(43) is bonded in a single-bond geometry to one C(57) atom. In the twenty-eighth H site, H(45) is bonded in a single-bond geometry to one C(62) atom. In the twenty-ninth H site, H(48) is bonded in a single-bond geometry to one C(65) atom. In the thirtieth H site, H(49) is bonded in a single-bond geometry to one C(68) atom. In the thirty-first H site, H(52) is bonded in a single-bond geometry to one C(71) atom. In the thirty-second H site, H(53) is bonded in a single-bond geometry to one C(76) atom. In the thirty-third H site, H(56) is bonded in a single-bond geometry to one C(79) atom. In the thirty-fourth H site, H(57) is bonded in a single-bond geometry to one C(82) atom. In the thirty-fifth H site, H(60) is bonded in a single-bond geometry to one C(85) atom. In the thirty-sixth H site, H(61) is bonded in a single-bond geometry to one C(90) atom. In the thirty-seventh H site, H(64) is bonded in a single-bond geometry to one C(93) atom. In the thirty-eighth H site, H(65) is bonded in a single-bond geometry to one C(96) atom. In the thirty-ninth H site, H(68) is bonded in a single-bond geometry to one C(99) atom. In the fortieth H site, H(69) is bonded in a single-bond geometry to one C(101) atom. In the forty-first H site, H(70) is bonded in a single-bond geometry to one C(102) atom. In the forty-second H site, H(71) is bonded in a single-bond geometry to one C(104) atom. In the forty-third H site, H(72) is bonded in a single-bond geometry to one C(105) atom. In the forty-fourth H site, H(73) is bonded in a single-bond geometry to one C(107) atom. In the forty-fifth H site, H(74) is bonded in a single-bond geometry to one C(108) atom. In the forty-sixth H site, H(75) is bonded in a single-bond geometry to one C(109) atom. In the forty-seventh H site, H(76) is bonded in a single-bond geometry to one C(110) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(2), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cd(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(5), and one C(15) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(5) and one C(15) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(5), and one C(16) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(29) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(29) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cd(3), one Cd(4), and one C(59) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Cd(4) and one C(59) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cd(3) and one C(72) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Cd(6) and one C(72) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Cd(3), one Cd(4), and one C(73) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Cd(4) and one C(73) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(86) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(86) atom. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one Cd(5) and one C(87) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(87) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Cd(5) and one C(100) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one Cd(6) and one C(100) atom. Linkers: 16 c1cc(Nc2ccncc2)ccn1 ,20 [O]C(=O)c1ccccc1-c1ccccc1C([O])=O. Metal clusters: 4 O=[C]O[Cd]O[C]O[Cd](O[C]O[Cd])(O[C]=O)O[C]=O.O=[C]O[Cd]O[C]O[Cd](O[C]O[Cd]1O[C]O1)O[C]=O. The MOF has largest included sphere 5.79 A, density 1.44 g/cm3, surface area 4097.43 m2/g, accessible volume 0.29 cm3/g

COZMUA_clean

Co2C29H16O10 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CoO5 square pyramids. The Co(1)-O(5) bond length is 2.22 Å. Both Co(1)-O(1) bond lengths are 2.08 Å. Both Co(1)-O(3) bond lengths are 2.05 Å. In the second Co site, Co(2) is bonded to one O(5), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing CoO5 square pyramids. The Co(2)-O(5) bond length is 2.08 Å. Both Co(2)-O(4) bond lengths are 2.05 Å. Both Co(2)-O(6) bond lengths are 2.22 Å. There are fifteen inequivalent C sites. In the first C site, C(15) is bonded in a tetrahedral geometry to two equivalent C(12) and two equivalent C(5) atoms. Both C(15)-C(12) bond lengths are 1.54 Å. Both C(15)-C(5) bond lengths are 1.55 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 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the 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 1.37 Å. The C(2)-C(7) bond length is 1.39 Å. In the fourth 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 1.36 Å. The C(3)-H(1) bond length is 0.93 Å. In the fifth 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 1.40 Å. The C(4)-H(2) bond length is 0.93 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(15), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.37 Å. In the seventh 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 0.93 Å. In the eighth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. 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 1.24 Å. The C(8)-O(4) bond length is 1.26 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 1.35 Å. The C(9)-C(14) bond length is 1.38 Å. In the eleventh 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 1.36 Å. The C(10)-H(5) bond length is 0.93 Å. In the twelfth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-H(6) bond length is 0.93 Å. In the thirteenth 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 1.40 Å. In the fourteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(7) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. There are six 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 single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Co(1) and one Co(2) atom. In the sixth O site, O(6) is bonded in a water-like geometry to two equivalent Co(2) atoms. Linkers: 5 [O]C(=O)c1ccc(C(c2ccc(C([O])=O)cc2)(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 O=[C]O[Co]12(O[C]=O)O[C]O[Co]3(O[C]O1)(O2)O[Co]12(O[C]O[Co](O[C]=O)(O[C]=O)(O[C]O1)O2)O3. RCSR code: flu. The MOF has largest included sphere 10.13 A, density 0.64 g/cm3, surface area 4195.26 m2/g, accessible volume 1.19 cm3/g

WOYWOY_clean

Mn3C70H60(N2O3)4MnC21N4H22Cl is Indium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Mn3C70H60(N2O3)4 clusters and two MnC21N4H22Cl clusters. In each Mn3C70H60(N2O3)4 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), one O(1), one O(2), one O(4), and one O(5) atom. The Mn(1)-N(2) bond length is 2.28 Å. The Mn(1)-N(3) bond length is 2.21 Å. The Mn(1)-O(1) bond length is 2.19 Å. The Mn(1)-O(2) bond length is 2.11 Å. The Mn(1)-O(4) bond length is 2.09 Å. The Mn(1)-O(5) bond length is 2.48 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. Both Mn(2)-O(1) bond lengths are 2.24 Å. Both Mn(2)-O(3) bond lengths are 2.11 Å. Both Mn(2)-O(6) bond lengths are 2.10 Å. There are thirty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(10), one C(18), and one N(2) atom. The C(1)-C(10) bond length is 1.40 Å. The C(1)-C(18) bond length is 1.50 Å. The C(1)-N(2) bond length is 1.34 Å. In the second C site, C(2) is bonded in a tetrahedral geometry to one N(1); one N(4); and two equivalent H(1,2) atoms. The C(2)-N(1) bond length is 1.46 Å. The C(2)-N(4) bond length is 1.44 Å. Both C(2)-H(1,2) bond lengths are 0.99 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(2), and one O(6) atom. The C(3)-C(12) bond length is 1.50 Å. The C(3)-O(2) bond length is 1.25 Å. The C(3)-O(6) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(14), one O(1), and one O(5) atom. The C(4)-C(14) bond length is 1.50 Å. The C(4)-O(1) bond length is 1.27 Å. The C(4)-O(5) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(11) and one H(3) atom. The C(5)-C(11) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(23), one C(9), and one N(3) atom. The C(6)-C(23) bond length is 1.49 Å. The C(6)-C(9) bond length is 1.41 Å. The C(6)-N(3) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(27), one C(9), and one N(1) atom. The C(7)-C(27) bond length is 1.48 Å. The C(7)-C(9) bond length is 1.38 Å. The C(7)-N(1) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a 5-coordinate geometry to one C(15), one C(26), one C(29), one C(44), and one C(45) atom. The C(8)-C(15) bond length is 1.53 Å. The C(8)-C(26) bond length is 1.38 Å. The C(8)-C(29) bond length is 1.41 Å. The C(8)-C(44) bond length is 1.44 Å. The C(8)-C(45) bond length is 1.31 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(7) atom. The C(9)-C(11) bond length is 1.46 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(16) atom. The C(10)-C(13) bond length is 1.39 Å. The C(10)-C(16) bond length is 1.48 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(21), one C(5), and one C(9) atom. The C(11)-C(21) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a 5-coordinate geometry to one C(3), one C(35), one C(37), one C(39), and one C(42) atom. The C(12)-C(35) bond length is 1.43 Å. The C(12)-C(37) bond length is 1.36 Å. The C(12)-C(39) bond length is 1.33 Å. The C(12)-C(42) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(10), one C(19), and one N(4) atom. The C(13)-C(19) bond length is 1.49 Å. The C(13)-N(4) bond length is 1.36 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(17), one C(32), and one C(4) atom. The C(14)-C(17) bond length is 1.38 Å. The C(14)-C(32) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(15)-O(3) bond length is 1.20 Å. The C(15)-O(4) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a 5-coordinate geometry to one C(10), one C(33), one C(34), one C(40), and one C(41) atom. The C(16)-C(33) bond length is 1.41 Å. The C(16)-C(34) bond length is 1.35 Å. The C(16)-C(40) bond length is 1.38 Å. The C(16)-C(41) bond length is 1.46 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(4) atom. The C(17)-H(4) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(1); one H(5); and two equivalent H(6,7) atoms. The C(18)-H(5) bond length is 0.98 Å. Both C(18)-H(6,7) bond lengths are 0.98 Å. In the nineteenth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(13), one H(10), one H(8), and one H(9) atom. The C(19)-H(10) bond length is 0.98 Å. The C(19)-H(8) bond length is 0.98 Å. The C(19)-H(9) bond length is 0.98 Å. In the twentieth C site, C(21) is bonded in a single-bond geometry to one C(11) and one H(11) atom. The C(21)-H(11) bond length is 0.95 Å. In the twenty-first C site, C(23) is bonded in a trigonal non-coplanar geometry to one C(6); one H(12); and two equivalent H(13,14) atoms. The C(23)-H(12) bond length is 0.98 Å. Both C(23)-H(13,14) bond lengths are 0.98 Å. In the twenty-second C site, C(26) is bonded in a distorted single-bond geometry to one C(8) and one H(15,38) atom. The C(26)-H(15,38) bond length is 0.95 Å. In the twenty-third C site, C(27) is bonded in a trigonal non-coplanar geometry to one C(7) and three equivalent H(16,17,18) atoms. All C(27)-H(16,17,18) bond lengths are 0.98 Å. In the twenty-fourth C site, C(29) is bonded in a distorted single-bond geometry to one C(8) and one H(20) atom. The C(29)-H(20) bond length is 0.95 Å. In the twenty-fifth C site, C(32) is bonded in a distorted single-bond geometry to one C(14) and one H(27) atom. The C(32)-H(27) bond length is 0.95 Å. In the twenty-sixth C site, C(33) is bonded in a distorted single-bond geometry to one C(16) and one H(28) atom. The C(33)-H(28) bond length is 0.95 Å. In the twenty-seventh C site, C(34) is bonded in a distorted single-bond geometry to one C(16) and one H(29) atom. The C(34)-H(29) bond length is 0.95 Å. In the twenty-eighth C site, C(35) is bonded in a distorted water-like geometry to one C(12), one C(39), and one H(30) atom. The C(35)-C(39) bond length is 0.98 Å. The C(35)-H(30) bond length is 0.95 Å. In the twenty-ninth C site, C(37) is bonded in a 2-coordinate geometry to one C(12), one C(42), and one H(32) atom. The C(37)-C(42) bond length is 1.07 Å. The C(37)-H(32) bond length is 0.95 Å. In the thirtieth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(12), one C(35), and one H(34) atom. The C(39)-H(34) bond length is 0.95 Å. In the thirty-first C site, C(40) is bonded in a distorted single-bond geometry to one C(16) and one H(35) atom. The C(40)-H(35) bond length is 0.95 Å. In the thirty-second C site, C(41) is bonded in a distorted single-bond geometry to one C(16) and one H(36) atom. The C(41)-H(36) bond length is 0.95 Å. In the thirty-third C site, C(42) is bonded in a 1-coordinate geometry to one C(12), one C(37), and one H(37) atom. The C(42)-H(37) bond length is 0.95 Å. In the thirty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(8) and one H(39) atom. The C(44)-H(39) bond length is 0.95 Å. In the thirty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(8) and one H(40) atom. The C(45)-H(40) bond length is 0.95 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(2), one C(7), and one N(3) atom. The N(1)-N(3) bond length is 1.36 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(1), and one N(4) atom. The N(2)-N(4) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(6), and one N(1) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(13), one C(2), and one N(2) atom. There are twenty-five inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) 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(17) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(19) 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(11) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(13,14) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(15,38) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(16,17,18) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth H site, H(27) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(28) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(29) is bonded in a single-bond geometry to one C(34) atom. In the eighteenth H site, H(30) is bonded in a single-bond geometry to one C(35) atom. In the nineteenth H site, H(32) is bonded in a single-bond geometry to one C(37) atom. In the twentieth H site, H(34) is bonded in a single-bond geometry to one C(39) atom. In the twenty-first H site, H(35) is bonded in a single-bond geometry to one C(40) atom. In the twenty-second H site, H(36) is bonded in a single-bond geometry to one C(41) atom. In the twenty-third H site, H(37) is bonded in a single-bond geometry to one C(42) atom. In the twenty-fourth H site, H(39) is bonded in a single-bond geometry to one C(44) atom. In the twenty-fifth H site, H(40) is bonded in a single-bond geometry to one C(45) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Mn(1) and one C(4) atom. In the second O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(3) atom. In the third O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one C(4) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(15) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(15) atom. In each MnC21N4H22Cl cluster, Mn(3) is bonded in a 3-coordinate geometry to two equivalent N(6) and one Cl(1) atom. Both Mn(3)-N(6) bond lengths are 2.31 Å. The Mn(3)-Cl(1) bond length is 2.51 Å. There are eleven inequivalent C sites. In the first C site, C(20) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(25) atom. The C(20)-C(22) bond length is 1.50 Å. The C(20)-C(24) bond length is 1.39 Å. The C(20)-C(25) bond length is 1.37 Å. In the second C site, C(22) is bonded in a 5-coordinate geometry to one C(20), one C(28), one C(36), one C(38), and one C(43) atom. The C(22)-C(28) bond length is 1.26 Å. The C(22)-C(36) bond length is 1.39 Å. The C(22)-C(38) bond length is 1.40 Å. The C(22)-C(43) bond length is 1.39 Å. In the third C site, C(24) is bonded in a distorted trigonal planar geometry to one C(20), one C(30), and one N(6) atom. The C(24)-C(30) bond length is 1.51 Å. The C(24)-N(6) bond length is 1.32 Å. In the fourth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(20), one C(31), and one N(5) atom. The C(25)-C(31) bond length is 1.53 Å. The C(25)-N(5) bond length is 1.34 Å. In the fifth C site, C(28) is bonded in a 1-coordinate geometry to one C(22) and one H(19) atom. The C(28)-H(19) bond length is 0.95 Å. In the sixth C site, C(30) is bonded in a trigonal non-coplanar geometry to one C(24); one H(22); and two equivalent H(21,23) atoms. The C(30)-H(22) bond length is 0.98 Å. Both C(30)-H(21,23) bond lengths are 0.98 Å. In the seventh C site, C(31) is bonded in a trigonal non-coplanar geometry to one C(25) and three equivalent H(24,25,26) atoms. All C(31)-H(24,25,26) bond lengths are 0.98 Å. In the eighth C site, C(36) is bonded in a 1-coordinate geometry to one C(22) and one H(31) atom. The C(36)-H(31) bond length is 0.95 Å. In the ninth C site, C(38) is bonded in a 1-coordinate geometry to one C(22) and one H(33) atom. The C(38)-H(33) bond length is 0.95 Å. In the tenth C site, C(43) is bonded in a 1-coordinate geometry to one C(22) and one H(15,38) atom. The C(43)-H(15,38) bond length is 0.95 Å. In the eleventh C site, C(46) is bonded in a tetrahedral geometry to two equivalent N(5) and two equivalent H(41,42) atoms. Both C(46)-N(5) bond lengths are 1.46 Å. Both C(46)-H(41,42) bond lengths are 0.99 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a 3-coordinate geometry to one C(25), one C(46), and one N(6) atom. The N(5)-N(6) bond length is 1.40 Å. In the second N site, N(6) is bonded in a 3-coordinate geometry to one Mn(3), one C(24), and one N(5) atom. There are eight inequivalent H sites. In the first H site, H(15,38) is bonded in a single-bond geometry to one C(26) atom. In the second H site, H(19) is bonded in a single-bond geometry to one C(28) atom. In the third H site, H(21,23) is bonded in a single-bond geometry to one C(30) atom. In the fourth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the fifth H site, H(24,25,26) is bonded in a single-bond geometry to one C(31) atom. In the sixth H site, H(31) is bonded in a single-bond geometry to one C(36) atom. In the seventh H site, H(33) is bonded in a single-bond geometry to one C(38) atom. In the eighth H site, H(41,42) is bonded in a single-bond geometry to one C(46) atom. Cl(1) is bonded in a single-bond geometry to one Mn(3) atom. Linkers: 2 Cc1[c]c(C)n(Cn2nc(C)c(-c3ccc(C([O])=O)cc3)c2C)n1.[CH]1[C@@H]2[C@@H]3[CH][C@@]14[C@@H]1[C@H]4[C@H]4[C@@H]1[C@@]423.[O][C]=O ,1 Cc1[c]c(C)n(Cn2nc(C)c(-c3ccc(C([O])=O)cc3)c2C)n1.[CH]1[C@@H]2[C@@H]3[CH][C@]14[C@@H]1[C@H]4[C@H]4[C@@H]1[C@]423.[O][C]=O ,1 Cc1[c]c(C)n(Cn2nc(C)c(-c3ccc(C([O])=O)cc3)c2C)n1.[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 ,1 C[C]1[C]=C(C)N2CN3C(C)=[C][C](C)N3[Mn](Cl)N12.[CH]1[C@@H]2[C]3[C@@H]4[C@H]3[C@H]3[C@@H]4[C@@]34[C@@H]2[C@@H]14.[CH]1[C@H]2[C]3[C@@H]4[C@H]3[C@H]3[C@@H]4[C@@]34[C@H]2[C@H]14.[O][C]=O.[O][C]=O ,1 C[C]1[C]=C(C)N2N1CN1C(C)=[C][C](C)N1[Mn]2Cl.[CH]1[C@@H]2[C]3[C@@H]4[C@H]3[C@H]3[C@@H]4[C@@]34[C@@H]2[C@@H]14.[CH]1[C@H]2[C]3[C@@H]4[C@H]3[C@H]3[C@@H]4[C@@]34[C@H]2[C@H]14.[O][C]=O.[O][C]=O. Metal clusters: 2 [C]1O[Mn]2(O1)O[C]O[Mn]1(O[C]O2)O[C]O[Mn]2(O[C]O2)O[C]O1. RCSR code: sql. The MOF has largest included sphere 5.91 A, density 1.12 g/cm3, surface area 4034.28 m2/g, accessible volume 0.39 cm3/g

QUQHAM_clean

Cu3C10H4(NO4)2(CH)2 crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a Cu3C10H4(NO4)2 framework. In the Cu3C10H4(NO4)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one O(1), one O(2), and one O(4) atom. The Cu(1)-N(1) bond length is 1.97 Å. The Cu(1)-O(1) bond length is 2.00 Å. The Cu(1)-O(2) bond length is 1.91 Å. The Cu(1)-O(4) bond length is 1.87 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(2)-O(1) bond lengths are 1.97 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.23 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 1.38 Å. The C(2)-N(1) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one O(4) atom. The C(5)-C(6) bond length is 1.43 Å. The C(5)-O(4) bond length is 1.32 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(6), and one N(1) atom. The C(6)-C(6) bond length is 1.49 Å. The C(6)-N(1) bond length is 1.37 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. 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 bent 120 degrees geometry to one Cu(1) and one C(5) atom. Linkers: 1 [O]C(=O)c1ccc([O])c(-c2nc(C([O])=O)ccc2[O])n1 ,2 [CH]=C([O])[C]([N])c1nc(C([O])=O)ccc1[O]. Metal clusters: 6 [Cu]. The MOF has largest included sphere 4.12 A, density 2.21 g/cm3, surface area 2770.44 m2/g, accessible volume 0.13 cm3/g

MEWNEH_clean

Tm(CO)6 crystallizes in the tetragonal P4/ncc space group. Tm(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Tm(1)-O(2) bond length is 2.18 Å. The Tm(1)-O(3) bond length is 2.32 Å. The Tm(1)-O(4) bond length is 2.21 Å. The Tm(1)-O(5) bond length is 2.26 Å. The Tm(1)-O(6) bond length is 2.28 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.40 Å. The C(1)-C(4) bond length is 1.51 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(5) bond length is 1.52 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(6) atom. The C(3)-C(6) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(2) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.24 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(3), one O(5), and one O(6) atom. The C(6)-O(5) bond length is 1.26 Å. The C(6)-O(6) bond length is 1.25 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tm(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tm(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Tm(1) and one C(6) atom. Linkers: 9 [O]C(=O)c1c(C([O])=O)c(C([O])=O)c(C([O])=O)c(C([O])=O)c1C([O])=O. Metal clusters: 16 [Tm]. The MOF has largest included sphere 5.43 A, density 2.54 g/cm3, surface area 2080.57 m2/g, accessible volume 0.13 cm3/g

EKIGIQ_clean

CdC12H10(N4O)2 crystallizes in the tetragonal I4_1/a space group. Cd(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms. Both Cd(1)-N(1) bond lengths are 2.36 Å. Both Cd(1)-N(2) bond lengths are 2.31 Å. Both Cd(1)-O(1) bond lengths are 2.34 Å. There are six 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 1.31 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(3) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(5) bond length is 1.51 Å. The C(2)-N(3) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(4) and one O(1) atom. The C(4)-N(4) bond length is 1.39 Å. The C(4)-O(1) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(3,4,5) atoms. All C(5)-H(3,4,5) bond lengths are 0.96 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. The C(6)-N(2) bond length is 1.36 Å. The C(6)-N(3) bond length is 1.32 Å. The C(6)-N(4) bond length is 1.37 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(6) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. In the third N site, N(4) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The N(4)-N(1) bond length is 1.37 Å. In the fourth N site, N(1) is bonded in a 3-coordinate geometry to one Cd(1), one C(1), and one N(4) 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(3,4,5) is bonded in a single-bond geometry to one C(5) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(4) atom. Linkers: 13 CC1=Nc2ncnn2C(=O)[CH]1 ,2 Cc1cc(=O)n2c(n1)[N]C=N2 ,1 Cc1cc(=O)n2c(n1)N=C[N]2. Metal clusters: 8 [Cd]. The MOF has largest included sphere 4.47 A, density 1.57 g/cm3, surface area 3962.07 m2/g, accessible volume 0.30 cm3/g

RUBDUP_clean

ZnH14(C17O2)2 crystallizes in the cubic P4_132 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 2.14 Å. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All Zn(2)-O(2) bond lengths are 1.91 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.52 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(17), one C(3), and one C(5) atom. The C(4)-C(17) bond length is 1.47 Å. The C(4)-C(5) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(8) atom. The C(6)-C(8) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.26 Å. The C(7)-O(2) bond length is 1.17 Å. In the eighth C site, C(8) is bonded in a linear geometry to one C(6) and one C(9) atom. The C(8)-C(9) bond length is 1.19 Å. In the ninth C site, C(9) is bonded in a linear geometry to one C(15) and one C(8) atom. The C(9)-C(15) bond length is 1.43 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(4) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.39 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.44 Å. In the twelfth C site, C(12) is bonded in a 1-coordinate geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a 1-coordinate geometry to one C(13), one C(15), and one H(7) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(9) atom. In the sixteenth C site, C(16) is bonded in a linear geometry to one C(11) and one C(17) atom. The C(16)-C(17) bond length is 1.18 Å. In the seventeenth C site, C(17) is bonded in a linear geometry to one C(16) and one C(4) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(2) and one C(7) atom. Linkers: 8 [O]C(=O)c1cc2c#cc3cccc(c#cc4cc(C([O])=O)cc(c#cc5cccc(c#cc6cc(C([O])=O)cc(c#cc7cccc(c#cc(c1)c2)c7)c6)c5)c4)c3. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn]34(O1)(O[C]O2)O[C]O[Zn](O[C]O3)O[C]O4. The MOF has largest included sphere 21.11 A, density 0.30 g/cm3, surface area 4888.98 m2/g, accessible volume 2.84 cm3/g