Citation: Jun ZHANG, Xiao-Fan MA, Xiao-Peng XUAN. Disordered Fragments of Chemical Structures Based on Single-crystal X-ray Diffraction[J]. Chinese Journal of Structural Chemistry, ;2020, 39(4): 698-708. doi: 10.14102/j.cnki.0254-5861.2011-2494 shu

Disordered Fragments of Chemical Structures Based on Single-crystal X-ray Diffraction

Jun ZHANG ^{a, b, c,,} ,
Xiao-Fan MA ^b ,
Xiao-Peng XUAN ^b,,

a.
School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, China
b.
Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, China
c.
Department of Chemistry, The Hong Kong University of Science & Technology, Hong Kong, China

Corresponding author: Jun ZHANG, zhangjun@ahjzu.edu.cn Xiao-Peng XUAN, xpxuan@henannu.edu.cn
Received Date: 7 June 2019
Accepted Date: 8 September 2019

Fund Project: the National Natural Science Foundation of China 21671003the National Natural Science Foundation of China 21201005the High Performance Computing Center of Henan Normal University and the 111 Project D17007

Figures(12)

For the reported chemical structures, the disordered fragments of the structure acting as hosts and guests are common and unmanageable for crystallographers. How to analyze and treat such disordered assemblies is an important task for crystallographers. It is often difficult for some researchers to refine the disordered structures, even to mechanically justify the refined consequence in the absence of expertise. Herein, some examples of disorder refinements selected from the literature, including the disordered assemblies of nitrate, perchlorate, alkyl, aromatic assemblies, and guest solvent molecules, are summarized and discussed to provide practical advice for investigating the disorders for crystallographic researchers and beginners. The refinement approach for these disordered assemblies is also discussed in detail, which is helpful for crystallographers.
- single-crystal X-ray diffraction,
- crystal-structure refinement,
- disorder,
- disordered assemblies
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