New Aspects of Direct Space Structure Solution from Powder Diffraction Data

Structure determination from powder diffraction data.

Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more r...

Combining precession electron diffraction data with X-ray powder diffraction data to facilitate structure solution

Information derived from precession electron diffraction (PED) patterns can be used to advantage in combination with high-resolution X-ray powder diffraction data to solve crystal structures that resist solution from X-ray data alone. PED data have been exploited in two different ways for this purpose: (1) to identify weak reflections and (2) to estimate the phases of the reflections in the pro...

VII. Workshop Powder Diffraction Structure Determination and Refinement from Powder Diffraction Data

New techniques have been integrated into EXPO (Altomare et al., 1999), a package devoted to extracting the integrated intensities from an indexed powder diffraction pattern and to solving crystal structures via Direct Methods. An efficient peak-search algorithm and an improved version of the program TREOR90 (Werner et al., 1985) have been introduced in order to offer new tools for a more powerf...

Crystal Structure Solution from Powder Diffraction Data – State of the Art and Perspectives*

An overview of contemporary methods of crystal structure solution from powder diffraction data is given. Methods are compared with respect to their advantages and disadvantages. A choice of an appropriate method is discussed in the light of understanding the structural problem to be solved. The need of the variety of methods for the variety of problems is illustrated by examples. Some direction...

The Crystal Structure of Aspartame Anhydrate from Powder Diffraction Data