Intermolecular interactions in crystals of tetramerous transition metal pentafluorides (MF5)4

Various variants of calculations of intermolecular interactions in seven crystal structures: (RhF5)4, (RuF5)4, (OsF5)4, (MoF5)4, (NbF5)4, (TaF5)4 and (WOF4)4 - were conducted in atom-atom approximation. It is shown that conclusions concerning the stacking order of tetramerous molecules in investigated structures are invariant within very wide limits with respect to the choice of parameters of interatomic interaction potentials for heavy atoms and to values of atom effective charges, but are more sensitive to accuracy of fluorine atom localization, forming molecule ''shell''. It was revealed that just tetramer form dictates insular-chain structure character, regardless of the kind of metal atoms, which are in centers of octahedrons, forming molecules. The contribution of heavy atoms screened only by one ''layer'' of atoms of their own molecule, can be dominating in the energy of dispersion interaction of adjoining molecules