NiC16H12(N3S)2(C3H2)2 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 four NiC16H12(N3S)2 clusters. In each NiC16H12(N3S)2 cluster, Ni(1) is bonded in an octahedral geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms. The Ni(1)-N(1) bond length is 2.12 Å. The Ni(1)-N(3) bond length is 2.13 Å. Both Ni(1)-N(2) bond lengths are 2.14 Å. Both Ni(1)-N(4) bond lengths are 2.01 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(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 1.09 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(2) atoms. The C(3)-C(4) bond length is 1.47 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(5) atoms. Both C(4)-C(5) bond lengths are 1.40 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 1.39 Å. The C(5)-H(3) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(3), and one H(4) atom. The C(6)-N(3) bond length is 1.35 Å. The C(6)-H(4) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one N(2) and one H(5) atom. The C(7)-N(2) bond length is 1.34 Å. The C(7)-H(5) bond length is 1.09 Å. In the eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(11)-N(2) bond length is 1.35 Å. The C(11)-H(8) bond length is 1.09 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one N(4) and one S(1) atom. The C(12)-N(4) bond length is 1.19 Å. The C(12)-S(1) bond length is 1.62 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent C(1) atoms. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(11), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent C(6) atoms. In the fourth N site, N(4) is bonded in a linear geometry to one Ni(1) and one C(12) 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(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(8) is bonded in a single-bond geometry to one C(11) atom. S(1) is bonded in a single-bond geometry to one C(12) atom. Linkers: 4 c1cc(-c2ccncc2)ccn1. Metal clusters: 2 [Ni]. The MOF has largest included sphere 2.49 A, density 1.48 g/cm3, surface area 4565.22 m2/g, accessible volume 0.20 cm3/g