workshop2000
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Giacovazzo

ADVANCES INTO THE EXPO PACKAGE,
C. Giacovazzo, A. Altomare, A. Guagliardi, A.G.G. Moliterni, R. Rizzi, Istituto di Ricerca per lo Sviluppo di Metodologie Cristallografiche, CNR, 70125 Bari, Italy, M. C. Burla and G. Polidori, Dipartimento di Scienze della Terra, Universita', 06100 Perugia, Italy

The package EXPO [1] is devoted to solve crystal structures from powder data. The program first  indexes the diffraction pattern, then estimates the intensity values of each reflection via a pattern decomposition process, then finds a structural model via Direct Methods or Metropolis Algorithms. The main features of EXPO are the following:

1)peak-search and preliminary FWHM refinement;

2)indexing of the pattern via N-TREOR, a powerful new version of    TREOR;

3)integrated intensities extraction via the  Le Bail method;

4)structure solution by Direct Methods and, when some supplementary information is available , via  Metropolis algorithms;

5)optimisation of  the extraction process by exploiting several kinds of prior information;

6)preliminary automatic Rietveld refinement .

A powerful graphic interface for profile analysis, structure interpretation and structure analysis is available.

1.A. Altomare, M.C. Burla, M. Camalli, B. Carrozzini, G. L. Cascarano, C. Giacovazzo, A. Guagliardi, A.G.G. Moliterni, G. Polidori & R. Rizzi  (1999). J. Appl. Cryst.  32, 339-340.

A PDF Version of the workshop Book is now available
giacovazzo
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