Materials Data on Cu2H4C4N3O by Materials Project

Abstract

CuH2(C2N)2Cu3C3N4H5OCHO crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two methanol molecules; two Cu3C3N4H5O clusters; and one CuH2(C2N)2 ribbon oriented in the (0, 1, 0) direction. In each Cu3C3N4H5O cluster, there are three inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted single-bond geometry to one H1+ atom. The Cu–H bond length is 1.65 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one H1+ atom. There are one shorter (2.06 Å) and one longer (2.11 Å) Cu–N bond lengths. The Cu–H bond length is 1.66 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.91–2.26 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. In the second C1+ site, C1+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.43 Å. There is one shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu+1.50+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Cu+1.50+ and one C1+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Cu+1.50+ and one O2- atom. The N–O bond length is 1.22 Å. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one Cu+1.50+, one C1+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a water-like geometry to two Cu+1.50+ atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. O2- is bonded in a single-bond geometry to one N3- atom. In the CuH2(C2N)2 ribbon, Cu+1.50+ is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The Cu–N bond length is 2.01 Å. There is one shorter (1.89 Å) and one longer (2.00 Å) Cu–H bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.14 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. In the third C1+ site, C1+ is bonded in a water-like geometry to one N3- and one H1+ atom. The C–N bond length is 1.37 Å. The C–H bond length is 1.12 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C1+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Cu+1.50+ and two C1+ atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cu+1.50+ and one C1+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cu+1.50+ and one C1+ atom.