Direct methods and the solution of organic structures from powder data

被引：8

作者：

Altomare, Angela ^{[2
]}

Camalli, Mercedes ^{[3
]}

Cuocci, Corrado ^{[2
]}

Giacovazzo, Carmelo ^{[1
,4
]}

Moliterni, Anna Grazia Giuseppina ^{[2
]}

Rizzi, Rosanna ^{[2
]}

机构：

[1] Univ Bari, Dipartimento Geomineral, Campus Univ,Via Orabona 4, I-70125 Bari, Italy

[2] IC, I-70126 Bari, Italy

[3] IC, Sez Roma, Rome, Italy

[4] IC, I-70126 Bari, Italy

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2007年 / 40卷

关键词：

D O I：

10.1107/S0021889807006358

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electron density map produced after the application of direct methods to powder diffraction data of organic compounds is usually very approximated: some atoms are missed, other atoms are in false positions, some atoms are imperfectly located and the connectivity is quite low. A new procedure able to recover the complete structure model is described. In this procedure, a better interpretation of the map is combined with geometrical techniques for generating new atomic positions. The application of the new procedure may lead to the recovery of the complete crystal structure.

引用

页码：344 / 348

页数：5

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