在第一次自动化结构分析之后,对于新的化学晶体学家来说,晶体是什么?

IF 2 2区 化学 Q2 CRYSTALLOGRAPHY Crystallography Reviews Pub Date : 2020-05-15 DOI:10.1080/0889311x.2020.1760856
L. Falvello
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引用次数: 1

摘要

这篇教育综述假设,在自动化和验证使得在许多情况下可以在最少的晶体学背景下获得高质量的结构分析的时候,在结构依赖型科学家中保持足够水平的晶体学教育的重要性,这些科学家的兴趣主要不是晶体学。所讨论的主题旨在为新手用户形成第二轮晶体学教育,第一轮涉及结构解决方案的实践经验和基本概念的介绍。选择的具体主题是(1)晶体学参考系和倒数单元在几何计算中的实用性,因为它们作为基础知识的相关性以及在许多形式处理中缺乏重视;(2) 构成我们的晶体模型的两个概念之间的关系,即晶胞和晶格;(3) 原子在概念和实践中的表现方式;(4) 晶格上存在额外对称性所需的交错对称元素的重要性;(5) 利用晶体状态的自然性质来潜在地操纵合成晶体的性质;以及(6)用于导航晶体结构的有用术语。
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What is a crystal to the new chemical crystallographer, after that first, automated structure analysis?
This educational review postulates the importance of maintaining an adequate level of crystallographic education among structure-dependent scientists whose interests are not primarily in crystallography, at a time when automation and validation have made it possible to obtain high-quality structure analyses in many cases with a minimum of crystallographic background. The topics addressed are intended to form a second round of crystallographic education for a novice user whose first round involved hands-on experience with structure solution and an introduction to elementary concepts. The specific topics, chosen for their relevance as basic knowledge and their lack of emphasis in many formal treatments, are (1) crystallographic reference frames and the utility of the reciprocal cell in geometrical calculations; (2) the relationship between the two concepts that constitute our model of the crystal, namely the unit cell and the lattice; (3) the manner in which an atom is represented in concept and in practice; (4) the importance of interleaved symmetry elements required by the presence of additional symmetry on a lattice; (5) the harnessing of the natural properties of the crystalline state for the potential manipulation of properties of synthetic crystals; and (6) useful terminology for navigating a crystal structure.
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来源期刊
Crystallography Reviews
Crystallography Reviews CRYSTALLOGRAPHY-
CiteScore
3.70
自引率
0.00%
发文量
16
审稿时长
>12 weeks
期刊介绍: Crystallography Reviews publishes English language reviews on topics in crystallography and crystal growth, covering all theoretical and applied aspects of biological, chemical, industrial, mineralogical and physical crystallography. The intended readership is the crystallographic community at large, as well as scientists working in related fields of interest. It is hoped that the articles will be accessible to all these, and not just specialists in each topic. Full reviews are typically 20 to 80 journal pages long with hundreds of references and the journal also welcomes shorter topical, book, historical, evaluation, biographical, data and key issues reviews.
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