Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis

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.

Automated summary

The application of Hirshfeld atom refinement (HAR) fragmentation is shown to be effective in refining metal-organic framework (MOF) crystal structures. This method allows anisotropic refinement of imidazolate hydrogen atoms and complex analysis of solvent disorder within MOF pores. The study demonstrates that high quality structural analysis of MOFs can now be achieved using standard resolution in-house single crystal X-ray diffraction measurements, eliminating the need for neutron or synchrotron facilities.