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

Abstract

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 ų, Z = 8, d _calc = 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 R ₁ = 0.0500, wR ₂ = 0.1165 for 13651 I _hkl ≥ 2σ _I out of 65158 measured I _hkl (Bruker Nonius X8 Apex diffractometer, MoK _α 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.