Single-crystal molecular and electronic structure of trichloro-oxo(triphenylphosphine sulphide)molybdenum(V)

Abstract

The crystal structure of the title compound has been determined by X-ray crystallographic methods. This compound crystallises in the orthorhombic space group P2₁2₁2₁ with four molecules per unit cell of dimensions a= 14.243(2), b= 14.353(2), and c= 10.021 (1)Å. The crystals are composed of individual [MoCl₃O(SPPh₃)] molecules, each of which has an arrangement of the five ligand donor atoms about the central metal atom intermediate between that of a square-based pyramid, with the oxo-group at the axial position, and that of a trigonal bipyramid, with sulphur and chlorine atoms at the axial positions. Interatomic distances include Mo–O l.647(3), Mo–S 2.460(l), Mo–Cl 2.324(20)Å(mean), and P–S 2.041 (1)Å. The electronic spectral and e.s.r. characteristics of [MoCl₃O(SPPh₃)] are presented and the electronic structure of this molecule is discussed with reference to these data.