Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate

Tristen E Moyaert; Christina Paul; Weibin Chen; Amy A Sarjeant; Louise N Dawe

doi:10.1107/S205698901701338X

Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate

Acta Crystallogr E Crystallogr Commun. 2017 Sep 25;73(Pt 10):1534-1538. doi: 10.1107/S205698901701338X. eCollection 2017 Oct 1.

Authors

Tristen E Moyaert¹, Christina Paul¹, Weibin Chen¹, Amy A Sarjeant², Louise N Dawe¹

Affiliations

¹ Department of Chemistry and Biochemistry, Faculty of Science, Wilfrid Laurier University, 75 University Ave. W., Waterloo, ON, N2L 3C5, Canada.
² Cambridge Crystallographic Data Centre, Center for Integrative Proteomics Research, 174 Frelinghuysen Road, Piscataway, NJ 08854 USA.

Abstract

A copper(II) complex of the non-symmetric bidentate ligand 2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine (L1) is reported. The single-crystal X-ray structure of aqua-[aqua/chlorido-(0.49/0.51)](2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) 0.49-chloride 1.51-hydrate, [CuCl_1.51(C₁₀H₁₃N₇S)(H₂O)_1.49]Cl_0.49·1.51H₂O or [(L1)Cl_1.51(H₂O)_1.49Cu]0.49Cl·1.51H₂O, exhibits distorted square-pyramidal geometry around the metal centre, with disorder in the axial position, occupied by chloride or water. The six-membered metal-chelate ring is in a boat conformation, and short inter-molecular S⋯S inter-actions are observed. In addition to its capacity for bidentate metal coordination, the ligand has the ability to engage in further supra-molecular inter-actions as both a hydrogen-bond donor and acceptor, and multiple inter-actions with lattice solvent water mol-ecules are present in the reported structure.

Keywords: copper(II); crystal structure; disorder; non-symmetric sulfanyl ligand.

Grants and funding

This work was funded by Natural Sciences and Engineering Research Council of Canada grant . Canada Foundation for Innovation grant . Wilfrid Laurier University Research Office grant . The Research Support Fund (Wilfrid Laurier University) grant . Laurier Faculty of Science Student Association grant to T. Moyaert.