Materials Data on CuH22C8N10O by Materials Project

Abstract

CuH20(C4N5)2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and eight CuH20(C4N5)2 clusters. In four of the CuH20(C4N5)2 clusters, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–N bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the third C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the fourth C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C1+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one C1+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are ten 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 single-bond geometry to one C1+ atom. 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In four of the CuH20(C4N5)2 clusters, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. All Cu–N bond lengths are 1.96 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the third C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, 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 trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one C1+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C1+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.