Let's Use SHELXL against Disordered Structures !

Abstract

The second lesson in this tutorial course of {SHELXL} includes restraints and constraints of the geometrical as well as the atom displacement parameters, and the strategy of the modeling and refinement of the disordered structures. Treatment of a troublesome disorder of pentane around the special position will be illustrated. The effect of randomly distributed solvents may be corrected either by a bulk solvent approximation or by using {PLATON/SQUEEZE} as a filter. Some examples of disordered inorganic structures are shown, where the atom occupation factors have been restrained to maintain the electric neutrality of the crystals.