The structural analysis of acetonitrile- cis-dicarbonyl(η 5-cyclopentadienyl)(triphe-nylphosphine)molybdenum(II) tetrafluoroborate, cis-[(η 5-C 5H 5)Mo(CO) 2(PPh 3)(NCCH 3)] +[BF 4] −

Abstract

The crystal structure of the title compound has been determined by means of single crystal X-ray diffraction techniques. The subject compound crystallizes in the monoclinic space group P2 1/ c (No. 14, C 2 h 5. The lattice constants are a=12.997(3), b=11.729(3), c=17.681(4) Å and β=100.73(2)°. Anisotropic refinement based on 3655 unique reflections using a full-matrix least-squares program has yielded R=0.046 and R w=0.051. There are four molecules per unit cell, D m=1.52(3) and D x=1.52 Mg m −3. The tetrafluoroborate anion displayed a great deal of disorder. Utilizing cone angle calculations, a ‘ligand profile’ describes the steric bulk of the triphenylphosphine functional group. The resulting maximum cone angle, θ, for the triphenylphosphine group is 120°. Important metrical details are: MP=2.5356(8); MN=2.156(3); MoC=1.978(4) and 1.950(4); CN=1.120(4); and CO=1.156(5) and 1.147(4) Å.