Materials Data on CuH20C2S3(NO)8 by Materials Project

Abstract

CuC2H12(N4S)2(H2O)4SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules, sixteen water molecules, and four CuC2H12(N4S)2 clusters. In each CuC2H12(N4S)2 cluster, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two N1- and two S2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Cu–N bond lengths. There are one shorter (2.25 Å) and one longer (2.27 Å) Cu–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are eight inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one N1- and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a distorted water-like geometry to one N1- and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the fourth N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.04 Å. In the fifth N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the sixth N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+, one N1-, and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the seventh N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.04 Å. In the eighth N1- site, N1- is bonded in a distorted trigonal planar geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.04 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cu2+ and one C4+ atom.