Determination of the distribution of elements with similar electron counts: a practical guide for resonant X-ray scattering

Abstract

This article attempts to present straightforward and easy-to-understand guidelines for the determination of element distribution in compounds lacking X-ray scattering contrast because they have similar electron counts. Different sources of anomalous dispersion correction terms (especially Δf′ values) are compared with respect to their suitability, reliability and quality. Values from databases are compared with Δfvalues calculated from fluorescence spectra and those refined from single-crystal diffraction data, using both reference crystals without scattering contrast problems and crystals containing elements with similar electron counts. The number of data sets required to determine reliably the element distribution and the optimum wavelengths to be used are discussed. Joint multiple data set refinements are suitable for the refinement of multiply mixed occupancies of elements lacking scattering contrast. The most straightforward method of obtaining Δf′ values depends on the complexity of the problem to be solved and the precision required.