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arXiv · 1911.08847

Crystallographic Refinement using Non-Spherical Form Factors in olex2.refine

Laura Midgley·Luc J. Bourhis·Oleg Dolomanov·Norbert Peyerimhoff·Horst Puschmann
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Abstract

We have implemented a procedure that allows the use of non-spherical atomic form factors in a standard crystallographic X-Ray refinement. We outline the procedure for their use, alongside a mathematical justification of their viability.

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Laura Midgley, Luc J. Bourhis, Oleg Dolomanov, Norbert Peyerimhoff, Horst Puschmann. 2019-11-20. Crystallographic Refinement using Non-Spherical Form Factors in olex2.refine. https://arxiv.org/abs/1911.08847

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