Abstract
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 groupP21/n,a= 20.695 (7) Å,b= 8.054 (2) Å,c= 15.157 (4) Å, β = 112.09 (2)° andRwp= 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.
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