Structure Solution by Charge Flipping
Charge flipping is an iterative structure solution method based on the alternating modification of an electron density in direct space and structure factors in reciprocal space. It has been successfully applied to a range of crystallographic problems, including structure solution from powder diffraction data and from electron diffraction data obtained by the precession electron diffraction method. For electron diffraction no modification of the basic algorithm is necessary. For the structure solution from powder diffraction the histogram matching technique proved to be a powerful method to improve the quality of the solutions and use the algorithm to solve quite complex structures.
KeywordsStructure Solution Symmetry Analysis Barium Sulphate Phase Problem Electron Diffraction Data
- 1.Giacovazzo C, Monaco HL, Artioli G, Viterbo D, Ferraris G, Gilli G, Zanotti G, Catti M (2002) Fundamentals of crystallography, 2nd edn. Oxford University Press, OxfordGoogle Scholar
- 5.Thibault P (2007) Algorithmic methods in diffraction microscopy. Dissertation, Cornell UniversityGoogle Scholar
- 8.Oszlányi G, Sütő A (2008) The charge flipping algorithm. Acta Crystallogr A63:156–163Google Scholar