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Automatic physical phasing X-ray crystallography

Sérgio L. Morelhão·Luis H. Avanci·Stefan Kycia
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Abstract

Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a unique opportunity of physically measuring phase invariants. In this work, the underneath principals for developing an automatic procedure to extract accurate phase-invariant values are described. A general systematic procedure is demonstrated, in practice, by analyzing intensity data from a KDP crystal.

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Sérgio L. Morelhão, Luis H. Avanci, Stefan Kycia. 2004-09-19. Automatic physical phasing X-ray crystallography. https://arxiv.org/abs/cond-mat/0409487

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