Practical suggestions for better crystal structures
Practical suggestions for better crystal structures
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DOI：
10.1080/08893110802547240
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发表时间：
2009-01-01
影响因子：
3
通讯作者：
Mueller, Peter
中科院分区：
文献类型：
--
作者：
Mueller, Peter
X射线晶体学是最流行的分析方法之一，随着20世纪90年代面探测器的出现，单晶X射线结构测定已经变得司空见惯。最初，这种方法是为专家保留的，但过去几十年的硬件和软件改进使没有接受过晶体学正式培训的科学家也能够确定晶体结构。这导致了晶体结构数量的爆炸，不幸的是，也导致了提交给科学期刊的错误结构的数量。很明显，（半）自动结构确定仅适用于常规结构。在更复杂的情况下，例如具有无序、伪对称或孪生的结构，晶体学知识、精炼技能和经验对于获得高质量的出版级晶体结构仍然至关重要。这篇文章是为了提供一些建议，科学家谁是使用晶体学作为他们的研究的一部分，作为一个辅助科学，可以这么说，希望能帮助提高他们的晶体结构的质量。
X-ray crystallography is one of the most popular analytical methods, and with the advent of area detectors in the 1990s single crystal X-ray structure determination has become commonplace. Initially, the method was reserved for the expert, but hard-and software improvements of the last couple of decades have enabled scientists who are not formally trained in crystallography to determine crystal structures as well. This has led to an explosion of the number of crystal structures and, unfortunately, also of the number of incorrect structures submitted to scientific journals. It is evident that (semi) automated structure determination works only for routine structures. In more complex cases, such as structures with disorders, pseudo-symmetry or twinning, crystallographic knowledge, refinement skills and experience are still vital for obtaining high-quality, publication-grade crystal structures. This article is meant to offer a few suggestions to scientists who are using crystallography as part of their research, as an ancillary-science so to speak, hoping to help improve the quality of their crystal structures.