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EXPO2011: A new package for powder crystallography

Published online by Cambridge University Press:  06 March 2012

Angela Altomare ,
Corrado Cuocci ,
Carmelo Giacovazzo ,
Anna Moliterni  and
Rosanna Rizzi
Angela Altomare
Affiliation:
Istituto di Cristallografia, Sede di Bari, Via G. Amendola 122/o, 70126 Bari, Italy
Corrado Cuocci
Affiliation:
Istituto di Cristallografia, Sede di Bari, Via G. Amendola 122/o, 70126 Bari, Italy
Carmelo Giacovazzo*
Affiliation:
Istituto di Cristallografia, Sede di Bari, Via G. Amendola 122/o, 70126 Bari, Italy
Anna Moliterni
Affiliation:
Istituto di Cristallografia, Sede di Bari, Via G. Amendola 122/o, 70126 Bari, Italy
Rosanna Rizzi
Affiliation:
Istituto di Cristallografia, Sede di Bari, Via G. Amendola 122/o, 70126 Bari, Italy
*
a)Author to whom correspondence should be addressed. Electronic mai: carmelo.giacovazzo@ic.cnr.it
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Abstract

EXPO2011 is a new package for phasing crystal structures from powder diffraction diagrams. It is able to carry out all the steps necessary for crystal structure solution, from pattern indexation up to Rietveld method for structure refinement: for each step, the basic algorithm is described. Phasing is performed viaab initio (e.g., Direct Methods, integrated by real space refinement) and non ab initio techniques (e.g., simulated annealing algorithm, when molecular geometry is a priori known). Some emphasis is given to running procedures: the main commands and directives are described, to allow the user to run default and non-default phasing attempts.

Keywords

structure solutionpowder diffractioncomputing program
Type
Powder Diffraction Software
Information
Powder Diffraction , Volume 26 , Supplement S1 , December 2011 , pp. S2 - S12
Copyright
Copyright © Cambridge University Press 2011

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