Structure determination of nitrato-κO-bis[2-(2-pyridyl-κN)amino-5,6-dihydro-4H-1,3-thiazine-κN]copper(II) nitrate via molecular modelling coupled with X-ray powder diffractometry

• Published in: Journal of applied crystallography 2004-12, Vol.37 (6), p.993-999
• Main Authors: García-Cuesta, M. C., Lozano, A. M., Meléndez-Martínez, J. J., Luna-Giles, F., Ortiz, A. L., González-Méndez, L. M., Cumbrera, F. L.
• Format: Article
• Language: English
• Subjects: Biological compounds; Condensed matter: structure, mechanical and thermal properties; copper(II) complex; Exact sciences and technology; molecular mechanics; molecular modelling; Organic compounds; Physics; Single-crystal and powder diffraction; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; thiazine; X-ray diffraction and scattering; X-ray powder diffraction
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S0021889804024653

The title copper(II) coordination compound, C18H22CuN8O6S2 {[Cu(NO3)(PyTz)2]NO3}, was synthesized in the form of small crystals unsuitable for structure determination by single‐crystal X‐ray diffractometry. It was therefore characterized by molecular modelling coupled with X‐ray powder diffractometry [monoclinic, space group P21/n, a = 20.695 (7) Å, b = 8.054 (2) Å, c = 15.157 (4) Å, β = 112.09 (2)° and Rwp = 0.129]. The procedure used to resolve the structure followed direct space methods with a `Monte Carlo/parallel tempering' search algorithm, where the starting configuration was obtained by means of molecular mechanics. A final refinement was performed with the Rietveld method. Bond distances, bond angles and torsion angles were compared with those of similar compounds deposited in the Cambridge Structural Database.