CRYSTALS enhancements: dealing with hydrogen atoms in refinement

被引：389

作者：

Cooper, Richard I. ^{[1
]}

Thompson, Amber L. ^{[1
]}

Watkin, David J. ^{[1
]}

机构：

[1] Univ Oxford, Dept Chem, Oxford OX1 2JD, England

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2010年 / 43卷

基金：

英国工程与自然科学研究理事会;

关键词：

computer programs; H-atom refinement; CAMBRIDGE STRUCTURAL DATABASE; X-RAY-DIFFRACTION; NEUTRON-DIFFRACTION; PROTON-TRANSFER; SOLID-STATE; TEMPERATURE; DIMER;

D O I：

10.1107/S0021889810025598

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Because they scatter X-rays weakly, H atoms are often abused or neglected during structure refinement. The reasons why the H atoms should be included in the refinement and some of the consequences of mistreatment are discussed along with selected real examples demonstrating some of the features for hydrogen treatment that can be found in the software suite CRYSTALS.

引用

页码：1100 / 1107

页数：8

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