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

摘要

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 P2(1)/n, a = 20.695 (7) Angstrom, b = 8.054 (2) Angstrom, c = 15.157 (4) Angstrom, beta = 112.09 (2)degrees and R-wp = 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.