Application of a modified Oszlányi and Süto ab initio charge-flipping algorithm to experimental data.
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.
Wu
J S
JS
Department of Physics and Astronomy, Arizona State University, Tempe 85287-1504, USA. jinsong.wu@asu.edu
Spence
J C H
JC
O'Keeffe
M
M
Groy
T L
TL