Abstract
The space group of the title crystal is Pnam. The unit cell parameters are: a =17.226(4), b =14.306(7), c =15.074(4); z =4, Dobs=2.03g·cm -3 , D calc =2.063g·cm -3 . The crystal structure was solved by the heavy atom method and refined by the full-matrix least-squares until the final conventional discrepancy factor was reduced to 0.068. The results of the investigation show that the crystal consists of trinuclear Mo cluster anions [Mo 3 (μ 3 -S)(μ 2 -S 2 ) 3 Cl_7] -3 together with planar (C 5 H 7 S 2 ) + monocations, surrounding the cluster anions. In the cluster anion three Mo atoms, forming a nearly equilateral triangle (2.755(1), 2.755(1), 2.743(1)), are bound by a μ 3 -S bridging atom, while each pair of Mo atoms is bridged further by a μ 2 -S 2 ligand. Besides, each Mo atom is coordinated to two terminal Cl atoms, so that the coordination sphere of each Mo atom approaches closely a pentagonal bipyramid. In addition, a single Gl atom, not at all involved in the coordination spheres of the three Mo atoms, is located on top of the three μ 2 -S 2 ligands and bound to a considerable extent to the three S atoms, each belonging to an S 2 ligand. Therefore, the cluster anion as a whole possesses an idealized C 3v symmetry. A simplified quantumchemical treatment has been carried out for the Mo-Mo bonds existing in the cluster anion and the elucidation of the diamagnetism of the cluster compound.
Published Version
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