Materials Data on H12RuSN4(ClO)2 by Materials Project

Abstract

(RuN4H12SO2Cl)2Cl2 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four RuN4H12SO2Cl clusters. In each RuN4H12SO2Cl cluster, Ru2+ is bonded in an octahedral geometry to four N+1.50-, one S2-, and one Cl1- atom. All Ru–N bond lengths are 2.13 Å. The Ru–S bond length is 2.11 Å. The Ru–Cl bond length is 2.43 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are two 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. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.