Conference paper

New Features in EXPO2007, a Program for Crystal Structure Resolution from Powder Data

Angela Altomare ; Istituto di Cristallografia, Sede di Bari, Bari, Italy
Corrado Cuocci ; Dipartimento Geomineralogico, Università di Bari, Campus Universitario, Bari, Italy
Carmelo Giacovazzo ; Istituto di Cristallografia, Sede di Bari, Bari, Italy; Dipartimento Geomineralogico, Università di Bari, Campus Universitario, Bari, Italy
Anna Moliterni ; Istituto di Cristallografia, Sede di Bari, Bari, Italy
Rosanna Rizzi ; Istituto di Cristallografia, Sede di Bari, Bari, Italy

Abstract

New approaches have been introduced in the EXPO2007 program aiming at making easier and
straightforward the ab initio crystal structure solution from powder diffraction data. Improvements
in space group determination, powder pattern decomposition, least squares Fourier recycling,
interpretation of the electron density map have been developed. To manage organic crystal
structures a new strategy in direct-space, combining Direct Methods and Simulated Annealing
approaches, has been implemented.

Keywords

structure solution; powders; Direct Methods; Simulated Annealing; refinement

Hrčak ID:

28510

URI

https://hrcak.srce.hr/28510

Publication date:

30.6.2008.

Visits: 1.008 *