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 Co-III 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)degrees] and by the dihedral angles between the various planar groups within each asymmetric unit [metallacycle to benzene ring = 13.83 (7)degrees; benzene ring to nitro group = 17.494 (8)degrees]. The complexes stack in anti-parallel columns about the (3) over bar axis of the space group (P (3) over bar), generating solvent-accessible channels along [001]. These channels contain ill-defined, multiply disordered, partial-occupancy solvent. Atom-atom contacts in the crystal packing predominantly (similar to 96%) involve hydrogen, the most abundant types being H center dot center dot center dot H (36.6%), H center dot center dot center dot O (31.0%), H center dot center dot center dot C (19.2%), H center dot center dot center dot N (4.8%), and H center dot center dot center dot S (4.4%).