Zn2C23H16I2(N3O2)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 in a distorted tetrahedral geometry to one N(1), one O(3), one O(4), and one I(1) atom. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-O(3) bond length is 2.01 Å. The Zn(1)-O(4) bond length is 1.97 Å. The Zn(1)-I(1) bond length is 2.53 Å. In the second Zn site, Zn(2) is bonded in a distorted tetrahedral geometry to one N(3), one N(5), one O(1), and one I(2) atom. The Zn(2)-N(3) bond length is 2.03 Å. The Zn(2)-N(5) bond length is 2.03 Å. The Zn(2)-O(1) bond length is 1.97 Å. The Zn(2)-I(2) bond length is 2.60 Å. There are twenty-three inequivalent C sites. In the first C site, C(15) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(12) atom. The C(15)-N(5) bond length is 1.33 Å. The C(15)-N(6) bond length is 1.36 Å. The C(15)-H(12) bond length is 1.08 Å. In the second C site, C(16) is bonded in a trigonal planar geometry to one C(17), one C(21), and one C(22) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(21) bond length is 1.40 Å. The C(16)-C(22) bond length is 1.50 Å. In the third C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(13) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(13) bond length is 1.09 Å. In the fourth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one H(14) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-H(14) bond length is 1.09 Å. In the fifth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(23) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(23) bond length is 1.49 Å. In the sixth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(15) atom. The C(20)-H(15) bond length is 1.09 Å. In the seventh C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(16) atom. The C(21)-H(16) bond length is 1.09 Å. In the eighth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(1), and one O(2) atom. The C(22)-O(1) bond length is 1.31 Å. The C(22)-O(2) bond length is 1.25 Å. In the ninth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(3), and one O(4) atom. The C(23)-O(3) bond length is 1.27 Å. The C(23)-O(4) bond length is 1.28 Å. In the tenth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one N(2) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-N(2) bond length is 1.42 Å. In the eleventh C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 1.09 Å. In the twelfth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-N(6) bond length is 1.42 Å. In the thirteenth 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 1.09 Å. In the fourteenth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(4) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(4) bond length is 1.42 Å. In the fifteenth 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 1.09 Å. In the sixteenth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(4) atom. The C(7)-C(8) bond length is 1.36 Å. The C(7)-N(2) bond length is 1.39 Å. The C(7)-H(4) bond length is 1.08 Å. In the seventeenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(1), and one H(5) atom. The C(8)-N(1) bond length is 1.39 Å. The C(8)-H(5) bond length is 1.08 Å. In the eighteenth C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(6) atom. The C(9)-N(1) bond length is 1.33 Å. The C(9)-N(2) bond length is 1.37 Å. The C(9)-H(6) bond length is 1.09 Å. In the nineteenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(7) atom. The C(10)-N(4) bond length is 1.39 Å. The C(10)-H(7) bond length is 1.09 Å. In the twentieth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(11)-N(3) bond length is 1.38 Å. The C(11)-H(8) bond length is 1.08 Å. In the twenty-first C site, C(12) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(9) atom. The C(12)-N(3) bond length is 1.33 Å. The C(12)-N(4) bond length is 1.36 Å. The C(12)-H(9) bond length is 1.09 Å. In the twenty-second C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(6), and one H(10) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-N(6) bond length is 1.39 Å. The C(13)-H(10) bond length is 1.08 Å. In the twenty-third C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(5), and one H(11) atom. The C(14)-N(5) bond length is 1.39 Å. The C(14)-H(11) bond length is 1.08 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(8), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(7), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(11), and one C(12) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(5) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(14), and one C(15) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(3) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(18) 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. There are four 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(22) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(22) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(23) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(23) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(2) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH]=[N].[CH][C][N]C(=[C]/[C][N])/C=[C]/N=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=[C]\[CH][C].[C]=C[N].[C]=N[Zn][O].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]C=[CH].[C][C].[C][C].[C][N]C=[CH].[C]n1[c]cn[c]1.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[I].[I].[I].[I].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]C=[N].[N][Zn]([O])I.[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Zn].[O][Zn].[Zn].[Zn] ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=N[Zn].[CH]=[N].[CH][C]=[CH].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=[C]\C=[C]/[C].[C]=C[N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]N([C])[Zn]([N])[O].[C][C][C].[C][N][C]=[CH].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[I].[I].[I].[I].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Zn]I.[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Zn].[O][Zn].[Zn].[Zn] ,2 [CH]N([CH])[Zn@@](I)(OC(=O)c1ccc(C([O])=O)cc1)N1[CH]N(c2cc(N=[CH])cc(-n3ccnc3)c2)C=C1 ,2 [CH]N([CH])[Zn@](I)(OC(=O)c1ccc(C([O])=O)cc1)N1[CH]N(c2cc(N=[CH])cc(-n3ccnc3)c2)C=C1 ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH]=[N].[CH][N].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/C=C(\[C])[N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C][CH].[C][C]=[CH].[C][C][C].[C][N].[C][N].[C][N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[I].[I].[I].[I].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Zn]([N])([O])I.[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Zn].[O][Zn].[Zn].[Zn].[Zn] ,1 O=[C]O[Zn].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C][CH].[C][CH].[C][CH].[C][CH].[C][N].[C][N][C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[I].[I].[I].[I].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]C=[N].[N][C]/C=N/[Zn][N].[N][C]/C=[C]/[N].[N][Zn]([N])I.[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Zn].[Zn].[Zn]. Metal clusters: 2 I[Zn]1O[C]O[Zn](I)O[C]O1. The MOF has largest included sphere 3.66 A, density 2.01 g/cm3, surface area 3558.52 m2/g, accessible volume 0.13 cm3/g