Crystal structure solution from powder data of selected organic compounds

Crystal Structure of Non-molecular Compounds from Powder Diffraction

Methods of structure determination from powder diffraction of non-molecular compounds (inorganics, extended solids, intermetallic compounds, etc.) are reviewed. They work either in reciprocal space or in direct space. Those working in reciprocal space use algorithms known from single crystal works (direct methods and Patterson synthesis) and need decomposition of powder patterns to individual r...

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

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...