Crystal structure solutionviaprecession electron diffraction data: the BEA algorithm

Abstract

The statistical features of the amplitudes obtained via precession electron diffraction have been studied, with particular concern with their effects on direct phasing procedures. A new algorithm, denoted by BEA, is described: according to it, the average amplitude of the symmetry equivalent reflections is used in the Direct Methods step. Once an even imperfect structural model is available, the best amplitude among the equivalent reflections is used to improve the model. It is shown that BEA is able to provide more complete structural models, to make the phasing process more straightforward and to end with crystallographic residual much better than those usually obtained by electron diffraction.