Cu2C4N3H6I crystallizes in the triclinic P-1 space group. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(1), one I(1), one I(2), and one I(3) atom. The Cu(1)-N(1) bond length is 1.99 Å. The Cu(1)-I(1) bond length is 3.04 Å. The Cu(1)-I(2) bond length is 2.59 Å. The Cu(1)-I(3) bond length is 2.68 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one N(2), one I(1), one I(2), and one I(4) atom. The Cu(2)-N(2) bond length is 1.99 Å. The Cu(2)-I(1) bond length is 2.60 Å. The Cu(2)-I(2) bond length is 3.01 Å. The Cu(2)-I(4) bond length is 2.68 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one N(3), one I(2), one I(3), and one I(4) atom. The Cu(3)-N(3) bond length is 2.00 Å. The Cu(3)-I(2) bond length is 2.69 Å. The Cu(3)-I(3) bond length is 2.98 Å. The Cu(3)-I(4) bond length is 2.59 Å. In the fourth Cu site, Cu(4) is bonded in a distorted single-bond geometry to one N(4), one I(1), one I(3), and one I(4) atom. The Cu(4)-N(4) bond length is 1.98 Å. The Cu(4)-I(1) bond length is 2.69 Å. The Cu(4)-I(3) bond length is 2.59 Å. The Cu(4)-I(4) bond length is 3.00 Å. In the fifth Cu site, Cu(5) is bonded in a distorted bent 150 degrees geometry to one N(11), one N(5), one I(2), and one I(3) atom. The Cu(5)-N(11) bond length is 1.88 Å. The Cu(5)-N(5) bond length is 1.88 Å. The Cu(5)-I(2) bond length is 3.24 Å. The Cu(5)-I(3) bond length is 3.12 Å. In the sixth Cu site, Cu(6) is bonded in a bent 150 degrees geometry to one N(12), one N(6), one I(1), and one I(4) atom. The Cu(6)-N(12) bond length is 1.88 Å. The Cu(6)-N(6) bond length is 1.89 Å. The Cu(6)-I(1) bond length is 3.17 Å. The Cu(6)-I(4) bond length is 3.21 Å. In the seventh Cu site, Cu(7) is bonded in a distorted bent 150 degrees geometry to one N(10), one N(7), one I(2), and one I(4) atom. The Cu(7)-N(10) bond length is 1.89 Å. The Cu(7)-N(7) bond length is 1.89 Å. The Cu(7)-I(2) bond length is 3.09 Å. The Cu(7)-I(4) bond length is 3.19 Å. In the eighth Cu site, Cu(8) is bonded in a bent 150 degrees geometry to one N(8), one N(9), one I(1), and one I(3) atom. The Cu(8)-N(8) bond length is 1.88 Å. The Cu(8)-N(9) bond length is 1.88 Å. The Cu(8)-I(1) bond length is 3.10 Å. The Cu(8)-I(3) bond length is 3.23 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(13), one N(1), and one N(5) atom. The C(1)-C(13) bond length is 1.48 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(5) bond length is 1.37 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(14), one N(2), and one N(6) atom. The C(2)-C(14) bond length is 1.48 Å. The C(2)-N(2) bond length is 1.34 Å. The C(2)-N(6) bond length is 1.37 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(15), one N(3), and one N(7) atom. The C(3)-C(15) bond length is 1.48 Å. The C(3)-N(3) bond length is 1.34 Å. The C(3)-N(7) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(16), one N(4), and one N(8) atom. The C(4)-C(16) bond length is 1.48 Å. The C(4)-N(4) bond length is 1.34 Å. The C(4)-N(8) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(9), one N(5), and one N(9) atom. The C(5)-C(9) bond length is 1.48 Å. The C(5)-N(5) bond length is 1.36 Å. The C(5)-N(9) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(10), one N(10), and one N(6) atom. The C(6)-C(10) bond length is 1.48 Å. The C(6)-N(10) bond length is 1.34 Å. The C(6)-N(6) bond length is 1.36 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(11), one N(11), and one N(7) atom. The C(7)-C(11) bond length is 1.48 Å. The C(7)-N(11) bond length is 1.34 Å. The C(7)-N(7) bond length is 1.36 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(12), one N(12), and one N(8) atom. The C(8)-C(12) bond length is 1.48 Å. The C(8)-N(12) bond length is 1.34 Å. The C(8)-N(8) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(5), one H(1), one H(5), and one H(9) atom. The C(9)-H(1) bond length is 1.10 Å. The C(9)-H(5) bond length is 1.10 Å. The C(9)-H(9) bond length is 1.10 Å. In the tenth C site, C(10) is bonded in a distorted trigonal non-coplanar geometry to one C(6), one H(10), one H(2), and one H(6) atom. The C(10)-H(10) bond length is 1.10 Å. The C(10)-H(2) bond length is 1.10 Å. The C(10)-H(6) bond length is 1.10 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal non-coplanar geometry to one C(7), one H(11), one H(3), and one H(7) atom. The C(11)-H(11) bond length is 1.10 Å. The C(11)-H(3) bond length is 1.10 Å. The C(11)-H(7) bond length is 1.10 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one C(8), one H(12), one H(4), and one H(8) atom. The C(12)-H(12) bond length is 1.10 Å. The C(12)-H(4) bond length is 1.10 Å. The C(12)-H(8) bond length is 1.10 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(13), one H(17), and one H(21) atom. The C(13)-H(13) bond length is 1.10 Å. The C(13)-H(17) bond length is 1.10 Å. The C(13)-H(21) bond length is 1.10 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one H(14), one H(18), and one H(22) atom. The C(14)-H(14) bond length is 1.10 Å. The C(14)-H(18) bond length is 1.10 Å. The C(14)-H(22) bond length is 1.10 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal non-coplanar geometry to one C(3), one H(15), one H(19), and one H(23) atom. The C(15)-H(15) bond length is 1.10 Å. The C(15)-H(19) bond length is 1.10 Å. The C(15)-H(23) bond length is 1.10 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal non-coplanar geometry to one C(4), one H(16), one H(20), and one H(24) atom. The C(16)-H(16) bond length is 1.10 Å. The C(16)-H(20) bond length is 1.10 Å. The C(16)-H(24) bond length is 1.10 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(9) atom. The N(1)-N(9) bond length is 1.38 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(2), one C(2), and one N(10) atom. The N(2)-N(10) bond length is 1.38 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(3), one C(3), and one N(11) atom. The N(3)-N(11) bond length is 1.38 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(4), one C(4), and one N(12) atom. The N(4)-N(12) bond length is 1.38 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(5), one C(1), and one C(5) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(6), one C(2), and one C(6) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(7), one C(3), and one C(7) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(8), one C(4), and one C(8) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Cu(8), one C(5), and one N(1) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cu(7), one C(6), and one N(2) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Cu(5), one C(7), and one N(3) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cu(6), one C(8), and one N(4) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) 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(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. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(13) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(14) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(15) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(16) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(13) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(14) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(15) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(16) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Cu(4), one Cu(6), and one Cu(8) atom. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), one Cu(5), and one Cu(7) atom. In the third I site, I(3) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(3), one Cu(4), one Cu(5), and one Cu(8) atom. In the fourth I site, I(4) is bonded in a 5-coordinate geometry to one Cu(2), one Cu(3), one Cu(4), one Cu(6), and one Cu(7) atom. Linkers: 4 CC1=NC(C)=N[N]1 ,3 CC1=[N]=C(N=N1)C ,1 CC1=NN=C(C)[N]1. Metal clusters: 2 [Cu]/N=N\[Cu]12(I)[Cu]3(I)(/N=N\[Cu])[Cu]1(I)(/N=N\[Cu])[Cu]23(I)/N=N\[Cu]. The MOF has largest included sphere 8.10 A, density 1.71 g/cm3, surface area 2518.46 m2/g, accessible volume 0.34 cm3/g