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

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)(H(2)O)(4)]·2C(8)H(10)N(4)O(2)·4H(2)O, 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.