CuC3NH6I is Indium-like structured and crystallizes in the tetragonal P4/mcc space group. The structure is zero-dimensional and consists of eight CuC3NH6I clusters. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(2), one I(1), and two equivalent I(2) atoms. The Cu(1)-N(2) bond length is 2.07 Å. The Cu(1)-I(1) bond length is 2.65 Å. Both Cu(1)-I(2) bond lengths are 2.73 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one N(1), one I(3), and two equivalent I(2) atoms. The Cu(2)-N(1) bond length is 2.06 Å. The Cu(2)-I(3) bond length is 2.69 Å. Both Cu(2)-I(2) bond lengths are 2.78 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one N(3), one I(1), one I(2), and one I(3) atom. The Cu(3)-N(3) bond length is 2.09 Å. The Cu(3)-I(1) bond length is 2.77 Å. The Cu(3)-I(2) bond length is 2.68 Å. The Cu(3)-I(3) bond length is 2.66 Å. There are seven inequivalent C sites. In the first C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(5,6) atoms. The C(4)-N(2) bond length is 1.49 Å. Both C(4)-H(5,6) bond lengths are 1.10 Å. In the second C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(7), and one H(8) atom. The C(5)-N(3) bond length is 1.49 Å. The C(5)-H(7) bond length is 1.10 Å. The C(5)-H(8) bond length is 1.10 Å. In the third C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one H(10), and one H(9) atom. The C(6)-N(1) bond length is 1.49 Å. The C(6)-H(10) bond length is 1.10 Å. The C(6)-H(9) bond length is 1.10 Å. In the fourth C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(11), and one H(12) atom. The C(7)-N(3) bond length is 1.49 Å. The C(7)-H(11) bond length is 1.10 Å. The C(7)-H(12) bond length is 1.10 Å. In the fifth C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(1) atoms. The C(1)-N(2) bond length is 1.49 Å. Both C(1)-H(1) bond lengths are 1.10 Å. In the sixth C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent H(2) atoms. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(2) bond lengths are 1.10 Å. In the seventh C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(3), and one H(4) atom. The C(3)-N(3) bond length is 1.49 Å. The C(3)-H(3) bond length is 1.10 Å. The C(3)-H(4) bond length is 1.10 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to one Cu(2), one C(2), and two equivalent C(6) atoms. In the second N site, N(2) is bonded in a tetrahedral geometry to one Cu(1), one C(1), and two equivalent C(4) atoms. In the third N site, N(3) is bonded in a tetrahedral geometry to one Cu(3), one C(3), one C(5), and one C(7) atom. There are eleven inequivalent H sites. In the first H site, H(7) is bonded in a single-bond geometry to one C(5) 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(9) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the fifth H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(7) atom. In the ninth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(7) atom. In the eleventh H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(3) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(3) atoms. Linkers: 12 C1CN2CCN1CC2. Metal clusters: 16 [Cu] ,4 I[Cu@]12[Cu]3[Cu@@]1(I)[Cu]32(I)I. The MOF has largest included sphere 7.01 A, density 2.60 g/cm3, surface area 2442.81 m2/g, accessible volume 0.16 cm3/g