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

The crystal structure of MoO(O2)2(H2O)(hmpa), hmpaZhexamethylphosphoramide, 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 (z0.03 A ° ) 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. q 2005 Elsevier B.V. All rights reserved.