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

ABSTRACT: 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-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 π-π inter-actions [centroid-to-centroid distance = 3.4715 (5) Å], forming layers parallel to the ab plane, which are further connect

SUBMITTER: El Hamdani H 

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

REPOSITORIES: biostudies-literature