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1 results

  • EXPO2011: A new package for powder crystallography

  • Angela Altomare, Corrado Cuocci, Carmelo Giacovazzo, Anna Moliterni, Rosanna Rizzi
  • Journal:
    Powder Diffraction / Volume 26 / Issue S1 / December 2011
    Published online by Cambridge University Press:
    06 March 2012, pp. S2-S12

  • 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 via ab 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.