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Structure determination of nitrato‐κ O ‐bis[2‐(2‐pyridyl‐κ N )amino‐5,6‐dihydro‐4 H ‐1,3‐thiazine‐κ N ]copper(II) nitrate via molecular modelling coupled with X‐ray powder diffractometry
Author(s) -
GarcíaCuesta M. C.,
Lozano A. M.,
MeléndezMartínez J. J.,
LunaGiles F.,
Ortiz A. L.,
GonzálezMéndez L. M.,
Cumbrera F. L.
Publication year - 2004
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889804024653
Subject(s) - monoclinic crystal system , crystallography , copper , chemistry , crystal structure , bond length , molecular geometry , molecule , organic chemistry
The title copper(II) coordination compound, C 18 H 22 CuN 8 O 6 S 2 {[Cu(NO 3 )(PyTz) 2 ]NO 3 }, 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 P 2 1 / n , a = 20.695 (7) Å, b = 8.054 (2) Å, c = 15.157 (4) Å, β = 112.09 (2)° 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.