Materials Data on B11H18C4S2NCl by Materials Project

(BH)4(CH3)2NH2B7C2H6S2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight dimethylazanium molecules, and eight B7C2H6S2Cl clusters. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is one shorter (1.91 Å) and one longer (1.92 Å) B–S bond length. The B–Cl bond length is 2.00 Å. In the sixth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the seventh B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–C bond length is 1.66 Å. The C–S bond length is 1.79 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–S bond length is 1.79 Å. There are four inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. Cl1- is bonded in a single-bond geometry to one B+0.82+ atom. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the sixth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is one shorter (1.92 Å) and one longer (1.93 Å) B–S bond length. The B–Cl bond length is 1.98 Å. In the seventh B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–C bond length is 1.65 Å. The C–S bond length is 1.79 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–S bond length is 1.79 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. Cl1- is bonded in a single-bond geometry to one B+0.82+ atom.