DOI: 10.17188/1748248
title: Materials Data on CoB10H31C18O by Materials Project

description: CoB4C13H15(BH)6(CH2)3CH3CHO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, four dimethyl ether molecules, twelve medicinal charcoal molecules, and four CoB4C13H15 clusters. In each CoB4C13H15 cluster, Co2+ is bonded in a 7-coordinate geometry to seven C+3.39- atoms. There are a spread of Co–C bond distances ranging from 2.06–2.21 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a water-like geometry to one C+3.39- and one H1+ atom. The B–C bond length is 1.63 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a water-like geometry to one C+3.39- and one H1+ atom. The B–C bond length is 1.79 Å. The B–H bond length is 1.20 Å. In the third B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C+3.39- and one H1+ atom. The B–C bond length is 1.58 Å. The B–H bond length is 1.20 Å. In the fourth B3+ site, B3+ is bonded in a water-like geometry to one C+3.39- and one H1+ atom. The B–C bond length is 1.84 Å. The B–H bond length is 1.20 Å. There are thirteen inequivalent C+3.39- sites. In the first C+3.39- site, C+3.39- is bonded in a 5-coordinate geometry to one Co2+, two B3+, and two C+3.39- atoms. There is one shorter (1.44 Å) and one longer (1.52 Å) C–C bond length. In the second C+3.39- site, C+3.39- is bonded in a 1-coordinate geometry to one Co2+, two B3+, and two C+3.39- atoms. The C–C bond length is 1.52 Å. In the third C+3.39- site, C+3.39- is bonded in a distorted water-like geometry to one C+3.39- and two H1+ atoms. Both C–H bond lengths are 1.10 Å. In the fourth C+3.39- site, C+3.39- is bonded in a distorted water-like geometry to one C+3.39- and two H1+ atoms. Both C–H bond lengths are 1.10 Å. In the fifth C+3.39- site, C+3.39- is bonded in a 4-coordinate geometry to one Co2+ and three C+3.39- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the sixth C+3.39- site, C+3.39- is bonded in a distorted single-bond geometry to one Co2+, one C+3.39-, and one H1+ atom. The C–H bond length is 1.09 Å. In the seventh C+3.39- site, C+3.39- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. The C–H bond length is 1.09 Å. In the eighth C+3.39- site, C+3.39- is bonded in a distorted single-bond geometry to one Co2+, one C+3.39-, and one H1+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the ninth C+3.39- site, C+3.39- is bonded in a 4-coordinate geometry to one Co2+ and three C+3.39- atoms. The C–C bond length is 1.42 Å. In the tenth C+3.39- site, C+3.39- is bonded in a distorted single-bond geometry to two C+3.39- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the eleventh C+3.39- site, C+3.39- is bonded in a distorted trigonal planar geometry to two C+3.39- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the twelfth C+3.39- site, C+3.39- is bonded in a distorted single-bond geometry to one C+3.39- and one H1+ atom. The C–H bond length is 1.09 Å. In the thirteenth C+3.39- site, C+3.39- is bonded in a distorted single-bond geometry to one C+3.39- and one H1+ atom. The C–H bond length is 1.09 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.39- atom.