Diffuse scattering and short-range order in uranium iodine phthalocyanine [U1−x Pc2]I2−y and the X-ray structure analysis of crystals with diffuse superstructure reflections

Crystals of uranium iodine phthalocyanine present an example of a disordered commensurate modulated structure of the intergrowth type. The short-range order of both uranium ions and iodine chains [I_3^-] n has been analysed by Reverse Monte Carlo (RMC) simulation of X-ray diffuse scattering. The diffraction pattern of uranium iodine phthalocyanine contains diffuse superstructure reflections. In the routine crystal structure analysis diffuse superstructure reflections may be either omitted or measured and classified along with other Bragg reflections. The crystal structure of uranium iodine phthalocyanine is an example of such ambiguity. The crystal structures of two specimens of [U1−x Pc2]I2−y with slightly different composition have been published in the literature with different space groups and unit cells. We have shown that the structure of both specimens differs only in the degree of short-range order and is isostructural with [YbPc2]I2. We have also shown that while the omission of diffuse reflections results in the average crystal structure, the treatment of these reflections as normal Bragg reflections is incorrect and produces the structure averaged over a limited small range.