RESTRAINED REFINEMENT AND RESULTS ANALYSIS FOR INCOMMENSURATE CRYSTAL-STRUCTURES

被引：2
作者：
PACIOREK, WA
MADARIAGA, G
ZUNIGA, FJ
机构：
[1] Univ del Pais Vasco, Bilbao
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1991年 / 24卷 / 24期
关键词：
Incommensurate Crystal Structures - Restrained Refinement - Tahn Teller Systems;
D O I：
10.1107/S0021889890009116
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Restraint equations suitable for incommensurate (IC) structure refinement by least squares are defined. Other quantities used in the final results analysis are reviewed. The main purpose of such a restrained refinement is to prevent high local variations of sterochemical parameters (e.g. bond lengths and/or angles), leaving the corresponding average values to be refined. The method is a natural generalization of that commonly used for commensurate structures and in some cases does not require user-supplied parameters.
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页码：66 / 70
页数：5
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