The crystal structure of bis-(cyclopentamethylenedithiocarbomato) FeII dicarbonyl ☆

Abstract The crystal structure of bis(cyclopentamethylenedithiocarbamato) Fe II dicarbonyl, (Cpdtc) 2 Fe(CO) 2 has been determined from three-dimensional x-ray data collected by Weissenberg techniques. The compound crystallizes in the space group D 2h 15 -Pbca of the orthorhombic system with eight molecules in a cell of dimensions a = 9.67(2), b = 11.65(2), and c = 33.74(8) A; V = 3802.2 A 3 . The observed and calculated densities are 1.52(2) and 1.51 gm/cm −3 . The molecules contain six-fold coordinated Fe II in which the carbonyl groups are cis to each other and the polyhedron around the central atom is an octahedron distorted by the limited ligand «bite». The two dithiocarbamate ligands consists of nearly planar S 2 CNC 2 fragments which make an angle of 88.8° to each other while the piperidine rings are in the chair conformation and contain normal CN and CC bonds. The FeS bonds occur in pairs (av. FeS lengths being 2.338(6) and 2.306(5) A, respectively and the longer pair is associated with sulfurs located trans to the carbonyl ligands. The FeCO fragments are essentially linear and the average value of the FeC, CO, and FeCO parameters are: 1.78(3) A, 1.12(3) A, and 177(1)°, respectively.