Structure-properties relations in Werner beta-[Ni(NCS)(2)(4-MePy)(4)] clathrates. part 2. Host-host interactions as a function of the guest molecularsize and shape and the amount of absorbed guest compound

Careful analysis of changes in the geometry of the host lattice structure o n inclusion of different guest molecules was performed for 11 beta-[Ni(NCS) (2)(4-methylpyridine)(4)] clathrates reported in the literature, and specif ic features were established for the geometry of the host crystal lattice s tructure, which are characteristic for different modes of location of the g uest molecules. A new method is suggested for the analysis of the volume an d shape of the empty space in clathrates. Experimental data are reported on the dependence of the a and c parameters of the unit cell of clathrate pha ses (with furan and dichloromethane as guest components) from the guest upt ake. Consideration of these data permit us to construct a model of the chan ges of host-host interactions in the beta-[Ni(NCS)(2)(4-methylpyridine)(4)] clathrates with change of guest uptakes. Modeling of the process of diffus ion of the guest molecule through the channel of the beta-[Ni(NCS)(2)(4-met hylpyridine)(4)] clathrate allowed the nature of the rate-determining step of diffusion to be established. Part 1 of this series has been published as [3].