A new interpretation and practical aspects of the direct-methods modulus sum function. VIII
Since the first publication of the direct-methods modulus sum function [Rius (1993). Acta Cryst. A49, 406-409], the application of this function to a variety of situations has been shown in a series of seven subsequent papers. In this way, much experience about this function and its practical use has been gained. It is thought by the authors that it is now the right moment to publish a more complete study of this function which also considers most of this practical knowledge. The first part of the study relates, thanks to a new interpretation, this function to other existing phase-refinement functions, while the second shows, with the help of test calculations on a selection of crystal stru…
A tangent formula derived from Patterson-function arguments. VII. Solution of inorganic structures from powder data with accidental overlap
Accidental overlap constitutes one of the principal limitations for the solution of crystal structures from powder diffraction data, since it reduces the number of available intensities for direct-methods application. In this work, the field of application of the direct-methods sum function is extended to cope with powder patterns with relatively large amounts of accidental overlap. This is achieved by refining not only the phases of the structure factors but also the estimated intensities of the severely overlapped peaks during the structure solution process. This procedure has been specifically devised for inorganic compounds with uncertain cell contents and with probable severe atomic di…