基于非球型原子模型的晶体结构精修实验操作案例

引用本文: 孙财, 郑寿添, 袁耀锋. 基于非球型原子模型的晶体结构精修实验操作案例[J]. 大学化学, 2026, 41(6): 449-456. doi: 10.12461/PKU.DXHX202504038 shu

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

基于非球型原子模型的晶体结构精修实验操作案例

福州大学化学学院, 福建福州 350108

通讯作者: 郑寿添,Email:stzheng@fzu.edu.cn; 袁耀锋,Email:Yaofeng_yuan@fzu.edu.cn

基金项目:
国家自然科学基金面上项目(22371045, 22575052)；福建省本科高校教育教学重大研究项目(“福建省化学学科联盟”建设背景下化学创新人才培养)

摘要: X射线单晶结构分析是确定结构的重要手段，传统结构精修基于独立原子模型，忽略了化学键中的非球形电子分布，导致了氢原子位置的较大误差。利用非球形原子模型，不仅可以提升晶体结构精修结果，而且能够精准确定氢原子位置。本文介绍了非球形结构精修方法，以Olex2平台集成的非球形原子精修工具NoSpherA2为例，用一个共晶分子作为案例演示，展示了该方法在提升晶体结构解析精度方面的优势。通过本文的学习，化学专业学生和晶体学研究者能够掌握非球形结构精修方法，拓展量子晶体学的研究前沿知识。

关键词:

English

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: 08 April 2025
Revised Date: 29 July 2025
Available Online: 25 September 2025

Abstract: 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.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

基于非球型原子模型的晶体结构精修实验操作案例

通讯作者: 郑寿添,Email:stzheng@fzu.edu.cn; 袁耀锋,Email:Yaofeng_yuan@fzu.edu.cn

English

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

Corresponding author: Shoutian Zheng, ; Yaofeng Yuan,

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

基于非球型原子模型的晶体结构精修实验操作案例

通讯作者: 郑寿添,Email:stzheng@fzu.edu.cn; 袁耀锋,Email:Yaofeng_yuan@fzu.edu.cn

English

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

Corresponding author: Shoutian Zheng, ; Yaofeng Yuan,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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