CRYSTAL STRUCTURE OF VANADYL PHTHALOCYANINE, PHASE II

The crystal structure of the title compound has been determined from three-dimensional X-ray diffractometer data. Crystals are triclinic, space group P, with Z= 2 in a unit cell of dimensions a= 12.027(6), b= 12.571(8), c= 8.690(5)A, α= 96.04(5), β= 94.80(5), and γ= 68.20(5)°. The structure was solved by direct and Fourier methods and refined by least-squares techniques to R(on F)= 0.062 for 3 042 independent reflections having Fo2 > 3σ(Fo2). The compound [VO(pc)] is molecular with point-group symmetry C1 and is non-planar with all pc atoms below the isoindole nitrogen-atom plane. Vanadium has a five-co-ordinate square-pyramidal geometry and is 0.575(1)A above the plane. The V–O distance is 1.580(3)A; the mean V–N distance is 2.026(7)A. The compound is composed of sheets of approximately parallel and overlapping [VO(pc)] molecules. Intermolecular contacts occur with three nearest neighbours. The closest intermolecular approach is 3.208 A(N ⋯ N) while the shortest centroid–centroid distance is 5.378 A. Dimers are absent.