Synthesis, molecular characterization by infrared spectroscopy, and crystal structure determination by X-ray powder diffractometry of [ZnCl 2(TdTz)] [TdTz = 2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl) thiazolidine]

Article abstract of DOI:10.1016/j.poly.2005.06.003

The title zinc(II) complex, dichloro[2-(3,4-dichlorophenyl)imino-κN- N-(2-thiazin-κN-2-yl)thiazolidine]zinc(II), was synthesized in the form of small crystals unsuitable for structure determination by X-ray single-crystal diffractometry. It was therefore characterized firstly in the solid state by elemental analysis and infrared spectroscopy, and then its crystal structure was determined by X-ray powder diffractometry. The procedure followed to resolve the crystal structure used direct-space methods with a 'Monte Carlo/parallel tempering' search algorithm, where the starting configuration was obtained by means of infrared spectroscopy and molecular mechanics. A final refinement of the crystal structure was performed using the Rietveld method. It was found that the environment around the zinc(II) ion may be described as a distorted tetrahedral geometry, with the metallic atom coordinated to two chlorine atoms [Zn-Cl(1) = 2.158(5) A?; Zn-Cl(2) = 2.145(4) A?], one imino nitrogen [Zn-N(3) = 2.237(4) A?] and one thiazine nitrogen [Zn-N(1) = 2.273(5) A?]. In addition, we also report in this study the crystal structure of the 2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine (TdTz) ligand determined by X-ray single-crystal diffractometry.