Revising structure descriptions and space groups from simulated structure factors

被引：21

作者：

Ng, SW ^{[1
]}

Rae, AD

机构：

[1] Univ Malaya, Inst Postgrad Studies & Res, Kuala Lumpur 50603, Malaysia

[2] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1999年 / 214卷 / 07期

关键词：

D O I：

10.1524/zkri.1999.214.7.383

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

A method for space-group revision that does not require a comprehensive knowledge of the International Tables for Crystallography is described. The structure factors of a crystal structure that has been refined in an incorrect space group are generated from the atomic coordinates of the structure, and the simulated structure factors are re-indexed according to the suggestions of programs that check for metrical symmetry. The correct space group can th en be identified from systematically-ab sent reflections and the diffraction symmetry, and the structure solved in the correct space group. Implementation of the method has revealed how it can also be used to assess the possibilities for systematic errors in doubtful structure determinations by evaluating the refinement statistics associated with the use of calculated reflections for one model as observations for the refinement of an alternative model.

引用

页码：383 / 391

页数：9

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