Crystal and molecular structure of bromobis(N,N-diisopropyldithiocarbamato)iron(III)—methylene chloride solvate

Abstract

The crystal and molecular structures of bromobis(N,N-diisopropyldithiocarbamato)iron(III)-methylene chloride solvate have been determined from three-dimensional X-ray diffraction data, collected on a computer-controlled Philips PW1100 single crystal diffractometer (477 observed reflections). The crystals are monoclinic, space group C2/c, with a = 16.579(3), b = 11.774(1), c = 14.533(2) Å, β = 118.67(1)° and Z = 4. The structure was solved by direct phase determination with MULTAN and refined by least-squares calculations to a final R = 0.092 ( R w = 0.094). The configuration about the iron atom is approximately square pyramidal. The Fe atom lies 0.64 Å above the mean plane of the four S atoms of the dithiocarbamate ligands and the Br atom lies at the apex of the pyramide. The observed intraligand dimensions are normal for a bidentate dithiocarbamate [FeS 2.28(1) Å, SFeS 76.0(4)°, SC 1.74(2) and 1.68(4) Å, CN 1.39(5) Å]. Also of interest is the FeBr bond [2.41(1) Å]. The crystal cohesion may be attributed to normal van der Waals forces.