Crystal structure of the tetra­aqua­bis­(thio­cyanato-κN)cobalt(II)–caffeine–water (1/2/4) co-crystal

Acta Crystallographica Section E: Crystallographic Communications

El Hamdani, H.⁴  Duhayon, C.⁵  El Amane, M.⁷ 

[1] Moulay Ismail, Facultédes Sciences, BP 11201 Zitoune, 50000 MeknèCNRS, LCC (Laboratoire de Chimie de Coordination), 205, route de Narbonne, F-31077 Toulouse, France;Equipe Méculaires et Applications, Universités, Morocco;tallation, Complexes Molé

关键词: CRYSTAL STRUCTURE;    CAFFEINE;    HYDROGEN BONDING;    SINGLE-CRYSTAL X-RAY DIFFRACTION ANALYSIS;   

DOI  :  10.1107/S2056989017008180

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

In the structure of the title compound [systematic name: tetra­aqua­bis­(thio­cyanato-κN)cobalt(II)–1,3,7-trimethyl-1,2,3,6-tetra­hydro-7H-purine-2,6-dione–water (1/2/4)], [Co(NCS)2(H2O)4]·2C8H10N4O2·4H2O, the cobalt(II) cation lies on an inversion centre and is coordinated in a slightly distorted octa­hedral geometry by the oxygen atoms of four water mol­ecules and two N atoms of two trans-arranged thio­cyanate anions. In the crystal, the complex mol­ecules inter­act with the caffeine mol­ecules through O—H⋯N, O—H⋯O and C—H⋯S hydrogen bonds and π–π inter­actions [centroid-to-centroid distance = 3.4715 (5) Å], forming layers parallel to the ab plane, which are further connected into a three-dimensional network by O—H⋯O and O—H⋯S hydrogen bonds involving the non-coordinating water mol­ecules.

【 授权许可】

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