Woińska Magdalena, Makal Anna, Grzymski-Ostręga Paweł, Chodkiewicz Michal L, Wozniak Krzysztof
Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.
ACS Mater Au. 2025 Jul 31;5(5):767-771. doi: 10.1021/acsmaterialsau.5c00076. eCollection 2025 Sep 10.
Many metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) can form crystals amenable to single-crystal X-ray diffraction analysis. It makes them suitable for Hirshfeld atom refinement (HAR) which has a well-established advantage over the Independent Atom Model in terms of the determination of hydrogen atom positions in the case of molecular crystals. However, up until now, the application of HAR to crystals of polymeric compounds such as MOFs and COFs has not been thoroughly investigated. This study of X-ray data sets collected for 20 MOFs, COFs and other coordination polymers is designed to provide an extensive assessment of two different implementations of HAR with respect to hydrogen positions and refinement statistics, given varying data quality.
许多金属有机框架（MOF）和共价有机框架（COF）能够形成适合进行单晶X射线衍射分析的晶体。这使得它们适用于 Hirshfeld 原子精修（HAR），在分子晶体中氢原子位置的确定方面，与独立原子模型相比，HAR 具有公认的优势。然而，到目前为止，HAR 在诸如 MOF 和 COF 等聚合物化合物晶体中的应用尚未得到充分研究。这项针对20种 MOF、COF 和其他配位聚合物收集的 X 射线数据集的研究，旨在针对不同的数据质量，对 HAR 在氢位置和精修统计方面的两种不同实现方式进行广泛评估。
