Another challenge associated with using X-ray diffraction methods for MOF structural characterization is low sensitivity towards hydrogen positions. Hydrogen atoms are present in a vast majority of MOF structures, yet the traditionally used independent-atom model (IAM) of electron density leads to a systematic shortening of X-H covalent bonds compared to their true values. This can be circumvented by performing neutron diffraction measurments, 7 however, access to neutron facilities is limited. Moreover, compared to laboratory SC-XRD measurements, neutron diffraction requires larger crystals, which for MOFs may be difficult to grow. Table Comparison of refinement statistics and anisotropic refinement parameters for imidazolate hydrogen atoms obtained with different QM methods and basis sets (using PBE 10 method with cc-pVTZ as a reference). Rx / Rr is the ratio of the average C-H bond length with respect to the reference structure; wRMSD(ΔR) is the weighted root mean square deviation for the C-H bond lengths; Uijx/Uijr is the average ratio of ADP tensor components; wRSMD(ΔUij) is the weighted root mean square deviation for the ADP components; S12 is the ADP similarity index with respect to reference (ranges from 0 to 100, 0 corresponding to perfect similarity); and Vx/Vr is the ellipsoid volume ratio with respect to reference. A more accurate description of the electron density distribution in MOF structures is crucial for overcoming the limitations of IAM, and enabling accurate MOF structure determination even from in-house SC-XRD data. Unfortunately, high resolution X-ray data collection required for multipole refinement of electron density is rarely possible due to comparatively poor quality of MOF crystals. While the problem can be overcome with the use of fixed, atom type specific parameters of multipole models, no such parameterisations are available for metal atoms in the current databanks. The method of Hirshfeld atom refinement (HAR) 9 presents an opportunity to go beyond IAM without relying on the use of databanks