Solving crystal structures from powder data.: IV.: The use of patterson information for estimating the |F|'s

被引：62

作者：

Altomare, A

Foadi, J

Giacovazzo, C

Moliterni, AGG

Burla, MC

Polidori, G

机构：

[1] CNR, Dipartimento Geomineral, Ist Ric Sviluppo Metodol Cristallog, I-70125 Bari, Italy

[2] Univ Perugia, Dipartimento Sci Terra, I-06100 Perugia, Italy

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1998年 / 31卷

关键词：

D O I：

10.1107/S002188989700945X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The positivity of the Patterson function is used as prior information for the decomposition of a powder diffraction pattern. An automatic procedure is described which, integrated with the Le Bail method, is able to provide estimates of \F\ values that are often remarkably better than those obtained by application of standard techniques. The procedure, implemented in a computer program, has been applied to a set of test structures (experimental data); the results show that, particularly for structures with some heavy atoms, the new estimates of the structure-factor moduli are far better (on average) than those obtained via the default application of EXTRA [Altomare et nl. (1995). J. Appl. Cryst. 28, 842-846].

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页码：74 / 77

页数：4

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