Structural and computational studies of Cp(CO)2(PCy3)MoFBF3, a complex with a bound BF4- ligand

The crystal structure of Cp(CO)2(PCy3)MoFBF3, containing a weakly bound FBF3 ligand, shows a cis arrangement of the PCy3 and FBF3 ligands. DFT computations show that the trans isomer of this complex is about 9.5kcal/mol less stable than the observed cis isomer.