Detailed example of the identification and crystallographic analysis of a pseudo-merohedrally twinned crystal.

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-04-01 Epub Date: 2012-03-20 DOI:10.1107/S0108768112002728

Ilia Guzei, Regine Herbst-Irmer, Apollinaire Munyaneza, James Darkwa

引用次数: 8

Abstract

A detailed description of the procedures utilized in the non-routine X-ray single-crystal structural determination and refinement of a pseudo-merohedrally twinned crystal of an Fe/Ni organometallic complex is presented. It illustrates to the practitioners of crystallography how to properly handle such cases and describes the logic and concrete steps necessary to account for the twinning, pseudo-symmetry and atomic positional disorder.

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伪双面孪晶的鉴定和晶体学分析的详细例子。

详细介绍了利用非常规x射线单晶结构测定和改进Fe/Ni有机金属配合物的伪单面孪晶的程序。它向晶体学从业者说明了如何正确处理这种情况，并描述了解释孪生、伪对称和原子位置紊乱所必需的逻辑和具体步骤。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.