Refinement of twinned structures with SHELXL97

被引:290
作者
Herbst-Irmer, R [1 ]
Sheldrick, GM [1 ]
机构
[1] Univ Gottingen, Inst Anorgan Chem, D-37077 Gottingen, Germany
来源
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE | 1998年 / 54卷
关键词
D O I
10.1107/S0108768197018454
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Four examples of the refinement of twinned structures are discussed. These structures illustrate three different types of twins: twinning by merohedry, pseudo-merohedry and non-merohedral twins. How the twinning was detected, how the structures were solved and how they were refined are shown in this paper. The difference between a refinement as a disordered model and a twinned model is illustrated. Sometimes the twin law was necessary to solve the structure, while in the other examples the twinning was first recognized during refinement of the structures. Finally, a list of 'characteristic warning signs' is presented which are indicative of possible twinning.
引用
收藏
页码:443 / 449
页数:7
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