用于准确定位氢原子和无序分析的金属有机骨架的 Hirshfeld 原子精修。
Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis.
机构信息
Faculty of Chemistry, University of Warsaw, 1 Pasteura Street, 02-093 Warsaw, Poland.
Biological and Chemical Research Centre, University of Warsaw, 101 Żwirki i Wigury Street, 02-089 Warsaw, Poland.
出版信息
Chem Commun (Camb). 2023 Jul 13;59(57):8799-8802. doi: 10.1039/d3cc01369c.
The application of Hirshfeld atom refinement (HAR) fragmentation is demonstrated for the refinement of metal-organic framework (MOF) crystal structures. The presented method enables anisotropic refinement of imidazolate hydrogen atoms, as well as complex analysis of solvent disorder within MOF pores. The data used were derived from standard resolution in-house single crystal X-ray diffraction measurements, demonstrating that high quality structural analysis of MOFs no longer requires access to neutron or synchrotron facilities.
Hirshfeld 原子精修（HAR）碎裂的应用展示了用于金属-有机骨架（MOF）晶体结构精修的方法。该方法可实现对咪唑氢原子的各向异性精修，以及对 MOF 孔内溶剂无序的复杂分析。所使用的数据来自于标准分辨率的内部单晶 X 射线衍射测量，证明了 MOF 的高质量结构分析不再需要访问中子或同步辐射设施。
Zotero 插件