Crystal and molecular structure of CoCl2(L)(1/2 acetone) where L is =[8-methoxy-3-methyl-6-nitro-2H-1-benzopyran-2-spiro-2′-(3-methyl-benzothiazoline)]

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Abstract
The molecular structure of the title compound has been determined by X-ray analysis. The structure was solved by the multisolution technique and the atomic parameters refined by full-matrix, least-squares calculations, to an R value of 0.09 for 2 544 observed reflexions. There are two molecules in the asymmetric unit: one in the form of dimer (A) and the other in the form of monomeride (B). In both molecules the co-ordination sphere of the cobalt atom is composed of oxygen and chlorine atoms. The geometry of the co-ordination polyhedra is determined from the mean angular and dihedral angle deviation from idealized trigonal bipyramidal and tetragonal pyramidal models. It can be described as a more [in (A)] or less [in (B)] distorted trigonal bipyramid. The geometry of the ligand could be associated with that of the hypothetical intermediate of the spiropyran merocyanine photoconversion process. In the crystal lattice, molecular stacks of monomeric (along b) and dimeric complexes (along a) are formed and cross-linked through short van der Waals contacts. I.r. and solid-state reflectance spectra are given.

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