Materials Data on ZnC4(NCl2)2 by Materials Project

ZnC2NCl3ClCCN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethyl(methylidyne)azanium molecules and four ZnC2NCl3 clusters. In each ZnC2NCl3 cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.11–2.38 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.36 Å. There are one shorter (1.96 Å) and one longer (2.17 Å) C–Cl bond lengths. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zn2+ and one C2+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zn2+ and one C2+ atom.