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通过X射线相位测量实现晶体结构的绝对精修。

Absolute refinement of crystal structures by X-ray phase measurements.

作者信息

Morelhão Sérgio L, Amirkhanyan Zohrab G, Remédios Cláudio M R

机构信息

Instituto de Física, Universidade de São Paulo, São Paulo, SP, Brazil.

Faculdade de Física, Universidade Federal Pará, Belém, PA, Brazil.

出版信息

Acta Crystallogr A Found Adv. 2015 May;71(Pt 3):291-6. doi: 10.1107/S2053273315002508. Epub 2015 Mar 12.

Abstract

A pair of enantiomer crystals is used to demonstrate how X-ray phase measurements provide reliable information for absolute identification and improvement of atomic model structures. Reliable phase measurements are possible thanks to the existence of intervals of phase values that are clearly distinguishable beyond instrumental effects. Because of the high susceptibility of phase values to structural details, accurate model structures were necessary for succeeding with this demonstration. It shows a route for exploiting physical phase measurements in the crystallography of more complex crystals.

摘要

一对对映体晶体被用于展示X射线相位测量如何为绝对识别和改进原子模型结构提供可靠信息。由于存在明显可区分于仪器效应的相位值区间,因此可以进行可靠的相位测量。由于相位值对结构细节高度敏感,因此需要精确的模型结构才能成功进行此演示。它展示了一条在更复杂晶体的晶体学中利用物理相位测量的途径。

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