DOI: 10.17188/1286483
title: Materials Data on HRu6C16NO16 by Materials Project

description: Ru(Ru(CO)2)2RuONRu2H(CO)6C(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four methane molecules, four ruthenium molecules, eight Ru(CO)2 clusters, four Ru2H(CO)6 clusters, and four RuON clusters. In four of the Ru(CO)2 clusters, Ru3+ is bonded in a distorted L-shaped geometry to two C1+ atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ru–C bond length. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Ru(CO)2 clusters, Ru3+ is bonded in a distorted L-shaped geometry to two C1+ atoms. Both Ru–C bond lengths are 1.89 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In each Ru2H(CO)6 cluster, there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C1+ and one H1+ atom. There are a spread of Ru–C bond distances ranging from 1.93–1.95 Å. The Ru–H bond length is 1.82 Å. In the second Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C1+ and one H1+ atom. All Ru–C bond lengths are 1.93 Å. The Ru–H bond length is 1.81 Å. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a water-like geometry to two Ru3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In each RuON cluster, Ru3+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.79 Å. N3- is bonded in a distorted linear geometry to one Ru3+ and one O2- atom. The N–O bond length is 1.18 Å. O2- is bonded in a single-bond geometry to one N3- atom.