Ab initio structure solution by charge flipping. II. Use of weak reflections.
The original charge flipping algorithm [Oszlanyi & Suto (2004). Acta Cryst. A60, 34-141] is an amazingly simple structure solution method which works ab initio on high-resolution X-ray diffraction data. In this paper, a new version of the algorithm is presented that complements the phase exploration in reciprocal space. Instead of prescribing observed moduli of all structure factors, weak reflections are treated separately. For these reflections, calculated moduli are accepted unchanged and calculated phases are shifted by a constant Deltaphi=pi/2. This means that the observed data of weak reflections are not used in the iteration, except for the knowledge that they are indeed weak. The improvement is drastic, in some cases the success rate is increased by a factor of ten, in other cases a previously unsolvable structure becomes solvable by the modified algorithm.
Oszlányi
Gábor
G
Research Institute for Solid State Physics and Optics of the Hungarian Academy of Sciences, POB 49, H-1525 Budapest, Hungary. go@szfki.hu
Süto
András
A