DOI: 10.17188/1286608
title: Materials Data on H2RuC8S3N(ClO)3 by Materials Project

description: RuC6S3(OCl)3RuC6HS3(OCl)3C2NH2HC2N crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four aziridine molecules; four ethanamine molecules; four RuC6HS3(OCl)3 clusters; and two RuC6S3(OCl)3 ribbons oriented in the (1, 1, 0) direction. In each RuC6HS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.21–2.32 Å. There are two shorter (2.34 Å) and one longer (2.56 Å) Ru–Cl bond lengths. There are six inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the third C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.61 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.59 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.60 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.46 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.46 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 distorted single-bond geometry to one Ru2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In each RuC6S3(OCl)3 ribbon, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.26–2.29 Å. There are two shorter (2.35 Å) and one longer (2.38 Å) Ru–Cl bond lengths. There are six inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one Cl1- atom. The C–C bond length is 1.28 Å. The C–Cl bond length is 2.65 Å. In the third C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.62 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.60 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. In the sixth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 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 distorted single-bond geometry to one Ru2+ and one C+1.75+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.