Crystal and molecular structure of a cobalt(III) macrocyclic complex: trans-di-isothiocyanato-N-rac-(5,12-dimethyl-1,4,8,11-tetra-azacyclotetradeca-4,11-diene)cobalt(III) thiocyanate monohydrate

Abstract

Crystals of the title compound are monoclinic, space group p2₁/c, with Z= 4 in a unit cell of dimensions a= 8.932(2), b= 15.573(5), c= 17.022(4)Åβ= 110.60(1)°. The structure was solved by the heavy-aton method and refined by block-diagonal least-squares calculations to R 0.075 for 1 049 observed reflexions measured on a diffractometer. The cation has octahedral co-ordination with trans-isothiocyanato-groups, a trans-arrangement of imine (and secondary amine) moieties, With the N–H bonds of the secondary amine groups in cis-orentation. Principal mean bond lengths are Co–N(SCN) 1.89(1), Co–N(H) 1.98(1), and Co–N(imine) 2.01(1)Å. The crystal contains thiocyanate ions (which may be disordered)[C–N 1.01(3) and C–S 1.58(2)Å], water molecules, and both D and L racemic forms of the cation, separated by normal distances.