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Crystal structure of the tetra-aqua-bis-(thio-cyanato-?N)cobalt(II)-caffeine-water (1/2/4) co-crystal.

ABSTRACT: In the structure of the title compound [systematic name: tetra-aqua-bis-(thio-cyanato-?N)cobalt(II)-1,3,7-trimethyl-1,2,3,6-tetra-hydro-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 octa-hedral geometry by the oxygen atoms of four water mol-ecules and two N atoms of two trans-arranged thio-cyanate anions. In the crystal, the complex mol-ecules inter-act with the caffeine mol-ecules through O-H?N, O-H?O and C-H?S hydrogen bonds and ?-? inter-actions [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 mol-ecules.

SUBMITTER: El Hamdani H

PROVIDER: S-EPMC5499273 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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Crystal structure of the tetra-aqua-bis-(thio-cyanato-κN)cobalt(II)-caffeine-water (1/2/4) co-crystal.

El Hamdani H H El Amane M M Duhayon C C

Acta crystallographica. Section E, Crystallographic communications 20170607 Pt 7

In the structure of the title compound [systematic name: tetra-aqua-bis-(thio-cyanato-κN)cobalt(II)-1,3,7-trimethyl-1,2,3,6-tetra-hydro-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 octa-hedral geometry by the oxygen atoms of four water mol-ecules and two N atoms of two trans</ ...[more]

PMID: 28775865

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Crystal structure of bis-(tetra-methyl-thio-urea-?S)bis(thio-cyanato-?N)cobalt(II).

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Crystal structures of tetra-kis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)cobalt(II) monohydrate and bis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)zinc(II).

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