Citation: Cai Sun, Shoutian Zheng, Yaofeng Yuan. Experimental case study on crystal structure refinement using non-spherical atomic models[J]. University Chemistry, ;2026, 41(6): 449-456. doi: 10.12461/PKU.DXHX202504038 shu

Experimental case study on crystal structure refinement using non-spherical atomic models

College of Chemistry, Fuzhou University, Fuzhou 350108, Fujian Province, China

Corresponding author: Shoutian Zheng, Yaofeng Yuan,
Received Date: 8 April 2025
Revised Date: 29 July 2025

X-ray single-crystal structure analysis serves as a fundamental technique for molecular structure determination. Conventional refinement methods relying on the independent atom model fail to account for non-spherical electron density distributions in chemical bonds, resulting in substantial positional errors for hydrogen atoms. The implementation of non-spherical atomic models not only enhances refinement outcomes but also enables accurate localization of hydrogen atoms. This work presents the methodology of non-spherical structure refinement, employing the NoSpherA2 refinement tool integrated within the Olex2 platform. Through a practical demonstration using a cocrystal system, we illustrate the superior precision achieved with this approach. This case study provides chemistry students and crystallography researchers with practical guidance for implementing non-spherical refinement techniques while advancing their knowledge in quantum crystallography.
- Crystallography,
- Single-crystal structure analysis,
- Non-spherical structure refinement,
- NoSpherA2
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