Materials Data on CuH8C4N8(ClO)2 by Materials Project

Abstract

CuC4H8(N4O)2Cl2 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one CuC4H8(N4O)2 cluster. In the CuC4H8(N4O)2 cluster, Cu2+ is bonded in a square co-planar geometry to two equivalent N+2.50- and two equivalent O2- atoms. Both Cu–N bond lengths are 1.84 Å. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.50- atoms. There is one shorter (1.18 Å) and one longer (1.27 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. O2- is bonded in a single-bond geometry to one Cu2+ atom.