Low-temperature X-ray diffraction study of [CuII(1,10-C12H8N2)3]2+{CoIII[η5-(3)-1,2-C2B9H11]2}2−·CH3CN

Single crystal XRD is used to study the crystal structure of a new compound containing the dicarbollyl cluster anion Co(III) with the composition [CuPhen3][Co(C2B9H11)2]2·CH3CN, where Phen is 1,10-phenanthroline. The crystallographic data: C46H71B36N7Co2Cu, M = 1292.66, monoclinic system, P21/c space group, unit cell parameters a = 14.7178(2) Å, b = 19.5640(4) Å, c = 22.8663(5) Å, β = 106.6601(7)°, V = 6307.75(33) Å3, Z = 4, dx = 1.361 g/cm3, T = 100 K, μ = 0.90 mm−1. The structure is solved by the direct method and refined by the full-matrix LSM in an anisotropic-isotropic (for H atoms) approximation up to the final agreement factors R1 = 0.0370, wR2 = 0.0869 for 13,807 Ihkl ≥ 2 σI out of 18,295 measured Ihkl. The structure consists of [CuPhen3] cations, Co(C2B9H11)2 anions, and acetonitrile molecules MeCN. The central Cu atom in the cation in the general position, and its coordination geometry is a distorted extended octahedron formed by six nitrogen atoms of the three bidentate Phen ligands. The coordination of Cu(II) in the cation is (2+2+2) with two long axial and four shorter equatorial Cu-N bonds, whose average lengths are 2.239(2) Å and 2.077(1) Å respectively. Each anion has its own position of the -C2-groups; for Co(1), it is a quasi-gauche-configuration; for Co(2), a quasi-trans-configuration.