Crystal and molecular structure of bis-(NN-dimethyldithiocarbamato)-nitrosyliron (at –80°)

Abstract

The crystal structure of bis-(NN-dimethyldithiocarbamato) nitrosyliron, determined at –80° from diffractometer data, shows the co-ordination arrangement around iron to be a square pyramid with the nitrosyl group in the apical position; the iron atom is displaced 0·63 Å out of the basal plane towards the nitrogen (Fe–N 1·72, Fe–S (mean)2·30 Å). The metal–nitrosyl system is slightly but singnificantly bent (Fe–N–O 170°, σ 1°) owing to an intermolecular attraction, between the lone pair on the nitrosyloxygen and the partially positively charged nitrogen of a dithiocarbamate ligand, competing with the packing requirements. The disorder in the nitrosyl group found at +20° is not observed at –80°. The low-temperature data were collected with the aid of a sphere that ensured a cold moisture-free environment around the crystal.