Crystal structure of tris{N,N-diethyl-N′-[(4-nitrophenyl)(oxo)methyl]carbamimidothioato}cobalt(III)

The synthesis, crystal structure, and a Hirshfeld surface analysis of tris{N,N-diethyl-N′-[(4-nitrophenyl)(oxo)methyl]carbamimidothioato}cobalt(III) conducted at 180 K are presented. The complex consists of three N,N-diethyl-N′-[(4-nitrobenzene)(oxo)methyl]carbamimidothioato ligands, threefold symmetrically bonded about the CoIII ion, in approximately octahedral coordination, which generates a triple of individually near planar metallacyclic (Co - S - C - N - C - O) rings. The overall geometry of the complex is determined by the mutual orientation of each metallacycle about the crystallographically imposed threefold axis [dihedral angles = 81.70 (2)°] and by the dihedral angles between the various planar groups within each asymmetric unit [metallacycle to benzene ring = 13.83 (7)°; benzene ring to nitro group = 17.494 (8)°]. The complexes stack in anti-parallel columns about the axis of the space group (P), generating solvent-accessible channels along [001]. These channels contain ill-defined, multiply disordered, partial-occupancy solvent. Atom-atom contacts in the crystal packing predominantly (∼96%) involve hydrogen, the most abundant types being H...H (36.6%), H...O (31.0%), H...C (19.2%), H...N (4.8%), and H...S (4.4%).