Citation: Wenyan Dan, Weijie Li, Xiaogang Wang. The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure[J]. University Chemistry, ;2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060 shu

The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure

Experimental Teaching Demonstration Center for Engineering Chemistry, Tongji University, Shanghai 200092, China

Corresponding author: Xiaogang Wang, xgwang@tongji.edu.cn
Received Date: 22 February 2023

Being the professional visual software for the refinement of small molecular crystal structure, ShelXle has a large number of users among college groups. Due to the lack of literature reports on the using and research of ShelXle at home and abroad nowadays, many teachers and students were puzzled on how to deal with the problems encountered in the process of refinement using ShelXle. In this paper, the development backgrounds, the basic and special functions and the using method of ShelXle are presented in detail. Combined with several cases and compared with other visual software, its technical superiorities in the refinement of small molecular crystal structures were analyzed, and some suggestions about enhancing its refinement effect were also illustrated.
- Crystal structure,
- Structure refinement,
- ShelXle
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沈阳化工大学材料科学与工程学院沈阳 110142