On the determination of accurate intensities from powder diffraction data. II. Estimation of intensities of overlapping reflections

Abstract

Even the best least-squares algorithm to extract intensities from a powder diagram will not be able to determine the separate intensities of completely overlapping peaks. In this paper a new method (DOREES) is presented to determine these intensities more accurately by applying relations between structure factors derived from direct methods and the Patterson function. The intensities obtained from the least-squares fit are used as a starting set for DOREES. Comparative tests on both artificially generated and real data show that DOREES improves the intensity set considerably.