Materials Data on H24RuC7S3NCl3O4 by Materials Project

Abstract

(CH3)6RuS3(OCl)3CNH6O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules, four methylhydroxyammonium molecules, and four RuS3(OCl)3 clusters. In each RuS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ru–S bond lengths. All Ru–Cl bond lengths are 2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.51 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.