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 [CuPhen(3)][Co(C2B9H11)(2)](2)center dot CH3CN, where Phen is 1,10-phenanthroline. The crystallographic data: C46H71B36N7Co2Cu, M = 1292.66, monoclinic system, P2(1)/c space group, unit cell parameters a = 14.7178(2) angstrom, b = 19.5640(4) angstrom, c = 22.8663(5) angstrom, beta = 106.6601(7)degrees, V = 6307.75(33) angstrom(3), Z = 4, d(x) = 1.361 g/cm(3), T = 100 K, mu = 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 R-1 = 0.0370, wR(2) = 0.0869 for 13,807 I-hkl >= 2 sigma(I) out of 18,295 measured I-hkl. The structure consists of [CuPhen(3)] 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) angstrom and 2.077(1) angstrom respectively. Each anion has its own position of the -C-2- groups; for Co(1), it is a quasi-gauche-configuration; for Co(2), a quasi-trans-configuration.