Acta Crystallographica Section E: Crystallographic Communications | |
Crystal structure of the tetraaquabis(thiocyanato-κN)cobalt(II)–caffeine–water (1/2/4) co-crystal | |
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】
CC BY
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