Average structures of the disordered β-phase of Pigment Red 170: a single-crystal X-ray diffraction study

Abstract

The β-phase of the industrially important Pigment Red 170 (β-P.R. 170) has a structure with severe layer stacking disorder. The single-crystal X-ray diffraction pattern consists of a difficult-to-disentangle mix of Bragg diffraction superimposed on rods of diffuse scattering which impede the estimation of accurate Bragg intensities. Two average monoclinic structure models with the same unit-cell dimensions, but different extents of disorder in the layers and different space groups seem plausible, one with the non-conventional space group settingB21/g(No. 14,Z′ = 2) and one inP21/a(No. 14,Z′ = 4). Disordered molecules related by a translation of 0.158bare present in all layers of theB21/gmodel and in every second layer of theP21/amodel. Layer-to-layer contacts are practically the same in both models. According to order–disorder theory, both models are valid superposition structures. Structure-factor calculations show that the pattern of strong and weak Bragg reflections is very similar for the two models.Rfactors indicate that theB21/gmodel is the most economic representation of the average structure. However, given the limitations in data processing, theP21/amodel should not be discarded and further insight sought from a detailed analysis of the experimental diffuse scattering. The difficulties encountered in this analysis raise the question of whether or not the concept of an average structure is applicable in practice to β-P.R. 170.