Abstract
The crystal structure of the title compound, [Cu(bipy)2(NCS)][BF4](1)(bipy = 2,2′-bipyridyl), has been determined by X-ray analysis. It crystallises in the monoclinic space group C2/c with a= 12.791 (3), b= 24.641 (4), c= 15.456(3)A, β= 107.4(1)°, and Z= 8. The five-co-ordinate CuN2N′2N″ chromophore has a distorted bipyramidal stereochemistry related to a regular trigonal-bipyramidal stereochemistry by a distortion towards square pyramidal. The single-crystal e.s.r. spectra involve rhombic g values, R= 1.21 [(g2–g1)/(g3–g2) where g1 < g2 < g3], and cannot be used to distinguish between a dz2 or dx2–y2 ground state, but the direction of the highest g value establishes that it correlates with the elongated Cu–N direction of the square-pyramidal distortion of the CuN2N′2N″ chromophore. This, together with the twin-peaked electronic reflectance spectra (11 170 and 14 120 cm–1), suggests that the structure of (1) is best described as square-pyramidal distorted trigonal bipyramidal.
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