Reexamination of the structure of MoO(O2)2(H2O)(hmpa), hmpa=hexamethylphosphoramide by crystallographic and theoretical means

The crystal structure of MoO(O2)2(H2O)(hmpa), hmpa=hexamethylphosphoramide, has been reassessed and corrected as one of the axial parameters (namely the c-axis) was reported incorrectly. This resulted in significant differences in the internal geometry of the molecule, notably an decreased O-O atom distance (≈0.03 Å) in the metal-bonded peroxo ligands. Crystal packing forces and a flat bending potential of the Mo-O-P angle accounts for discrepancies between theory and experimental structures.