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对于未知晶相的结构解析而言,进动电子衍射数据的质量高于所需水平。

The quality of precession electron diffraction data is higher than necessary for structure solution of unknown crystalline phases.

作者信息

Klein Holger, David Jérémy

机构信息

MCMF, Institut Néel, CNRS and University Joseph Fourier, Grenoble, France.

出版信息

Acta Crystallogr A. 2011 May;67(Pt 3):297-302. doi: 10.1107/S0108767311006581. Epub 2011 Mar 30.

Abstract

Four crystal structures are solved from precession electron diffraction data using either the highest-quality experimental data available or voluntarily deteriorated data. The data quality was lowered by changing the intensity of each individual reflection by as much as a factor of 2, even for strong reflections, while taking care to keep strong reflections strong and weak reflections weak. The crystals have been chosen for their different characteristics, ranging from small to large unit cells, low to high symmetry, and containing heavy and light atoms. In each case the structure solution succeeded with the deteriorated data provided that the completeness of the data was high enough. The accuracy of the atom positions obtained for the cations was comparable to that for the best experimental data. Light-atom positions were sometimes less accurate but still satisfactory for a possible subsequent refinement.

摘要

利用现有最高质量的实验数据或自行降质的数据,通过进动电子衍射数据解析出了四种晶体结构。通过将每个单独反射的强度改变多达2倍来降低数据质量,即使是强反射也如此,同时注意保持强反射强、弱反射弱。这些晶体因其不同特性而被选取,从晶胞小到大、对称性从低到高,并且包含重原子和轻原子。在每种情况下,只要数据的完整性足够高,使用降质数据就能成功解析结构。对于阳离子获得的原子位置精度与最佳实验数据相当。轻原子位置有时不太精确,但对于后续可能的精修来说仍令人满意。

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