GALLOP: Accelerated molecular crystal structure determination 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...

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...

The Crystal Structure of Aspartame Anhydrate from Powder Diffraction Data

IN THIS ISSUE Structure Determination from Powder Diffraction Data

CPD chairman’s message, Paolo Scardi 2 Editor’s message, Bill David 2 CPD projects: 3 Quantitative Phase Analysis RR, Ian Madsen Size-Strain RR, Davor Balzar WWW sites related to Powder Diffraction 3 IUCr Commission on Powder Diffraction 4 Structure determination from powder diffraction data Revisiting the 1998 SDPD Round Robin 7 A Le Bail and L M D Cranswick A 117-atom structure from powder di...

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...