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
收藏
页码：737 / 742
页数：6
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