Crystal structure of 2{[H(1,10-C12H8N2)]2[(B9C2H11) CoIII(B8C2H10)CoIII(B9C2H11)]}·3CH3CN·3H2O

Single crystals are grown and X-ray diffraction analysis of a new compound containing a dicobalt carborane cluster anion of a Co(III) atom with the composition 2{[HPhen]2[(B9C2H11) Co(B8C2H10)Co(B9C2H11)]}·3CH3CN·3H2O (Phen = 1,10-phenanthrolinium) is carried out. The crystallographic data: C66H115B52N11O3Co2, M = 1908.53, orthorhombic system, space group Pbca, unit cell parameters a = 14.5297(6) Å, b = 27.1276(11) Å, c = 47.4274(20) Å, V = 18694 Å3, Z = 8, dcalc = 1.356 g/cm3, T = 153 K, F(000) = 7840, μ = 0.750 mm−1. The structure is solved by the direct and Fourier methods and refined using full-matrix LSM in the anisotropic (isotropic for hydrogen atoms) approximation to the final factors R1 = 0.0500, wR2 = 0.1165 for 13651 Ihkl ≥ 2σI out of 65158 measured Ihkl (Bruker Nonius X8 Apex diffractometer, MoKα radiation, graphite monochromator). The structure is composed of 12 crystallographically independent building units, i.e.: four [HPhen]+ cations, two [(B9C2H11)Co(B8C2H10)Co(B9C2H11)]2− anions, three molecules of CH3CN acetonitrile, and three water molecules. The anion has a chain structure consisting of three icosahedra sharing vertices occupied by cobalt atoms. The arrangement of -C2- groups in the anion corresponds to the quasi-gauch-configuration of asymmetric sandwich complexes of both cobalt atoms.