Subtleties in crystal structure solution from powder data: ranitidine HCl

Subtleties in crystal structure solution from powder diffraction data using simulated annealing: ranitidine hydrochloride.

Recent advances in crystallographic computing and availability of high-resolution diffraction data have made it relatively easy to solve crystal structures from powders that would have traditionally required single crystal samples. The success of direct space methods depends heavily on starting with an accurate molecular model. In this paper we address the applicability of using these methods i...

Subtleties in Crystal Structure solution from powder diffraction data using Simulated Annealing Method

Recent advances in crystallographic computing and availability of high-resolution diffraction data have made it relatively easy to solve crystal structures from powders that would have traditionally required single crystal samples. The success of direct space methods depends heavily on the accuracy of the starting molecular model. In this paper we address the applicability of using these method...

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

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...