EXPO software for solving crystal structures by powder diffraction data: methods and application

被引：38

作者：

Altomare, Angela ^{[1
]}

Corriero, Nicola ^{[1
]}

Cuocci, Corrado ^{[1
]}

Falcicchio, Aurelia ^{[1
]}

Moliterni, Anna ^{[1
]}

Rizzi, Rosanna ^{[1
]}

机构：

[1] CNR, Inst Crystallog, I-70126 Bari, Italy

来源：

CRYSTAL RESEARCH AND TECHNOLOGY | 2015年 / 50卷 / 9-10期

关键词：

structure solution; powder diffraction; crystallographic software; ELECTRON-DENSITY MAPS; OPTIMIZATION;

D O I：

10.1002/crat.201500024

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Innovative methodologies, introduced in the software EXPO and working both in the reciprocal and in the direct space, can be successfully adopted for solving crystal structure by X-ray powder diffraction data. The principles underlying these methodologies are summarized. Three representative examples of crystal structure solution of the peptides Z-(Aib)(2)-OH, Z-(Aib)(3)-O-t-Bu and Z-(Aib)(4)-OH are discussed in relation to their different degree of structure complexity.

引用

页码：737 / 742

页数：6

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