Application of a modified Oszlányi and Süto ab initio charge-flipping algorithm to experimental data

J. S. Wu, John Spence, M. O'Keeffe, T. L. Groy

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The structures of two crystals have been solved using a new iterative phasing method. The iterative phasing algorithm is developed from the 'charge-flipping' method proposed by Oszlányi & Süto [Acta Cryst. (2004), A60, 134-141]. Positivity and point-atom constraints are incorporated within this extremely simple and effective algorithm by flipping (sign reversal) of less-positive density values during the iterations. Convergence is reliably achieved and the two structures were solved. This structure solution method does not require information on atomic scattering factors or symmetry. Heavy atoms can be distinguished from light ones by their charge-density values.

Original languageEnglish (US)
Pages (from-to)326-330
Number of pages5
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume60
Issue number4
DOIs
StatePublished - Jul 2004

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Atoms
Lattice vibrations
Iterative methods
Charge density
iteration
atoms
Crystals
symmetry
scattering
crystals
Light

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Structural Biology

Cite this

Application of a modified Oszlányi and Süto ab initio charge-flipping algorithm to experimental data. / Wu, J. S.; Spence, John; O'Keeffe, M.; Groy, T. L.

In: Acta Crystallographica Section A: Foundations of Crystallography, Vol. 60, No. 4, 07.2004, p. 326-330.

Research output: Contribution to journalArticle

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