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What is a crystal to the new chemical crystallographer, after that first, automated structure analysis?
Crystallography Reviews ( IF 2.0 ) Pub Date : 2020-05-15 , DOI: 10.1080/0889311x.2020.1760856
Larry R. Falvello 1
Affiliation  

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.

中文翻译:

对于新的化学晶体学家来说,晶体是什么,然后是自动结构分析?

这篇教育评论假定了在依赖结构的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,而自动化和验证使得在许多情况下获得高质量的结构分析成为可能。最小的晶体学背景。所讨论的主题旨在为新手用户形成第二轮晶体学教育,其第一轮涉及结构解决方案的实践经验和对基本概念的介绍。选择特定主题是因为它们作为基础知识的相关性以及在许多正式处理中缺乏重点,是 (1) 晶体学参考框架和互易单元在几何计算中的应用;(2) 构成我们晶体模型的两个概念,即晶胞和晶格之间的关系;(3) 原子在概念和实践中的表现方式;(4) 格子上存在额外对称性所需的交错对称元素的重要性;(5) 利用晶态的自然特性来潜在地操纵合成晶体的特性;(6) 导航晶体结构的有用术语。(5) 利用晶态的自然特性来潜在地操纵合成晶体的特性;(6) 导航晶体结构的有用术语。(5) 利用晶态的自然特性来潜在地操纵合成晶体的特性;(6) 导航晶体结构的有用术语。
更新日期:2020-05-15
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