Metal-organic frameworks (MOFs) are microcrystalline materials constructed of transition metal nodes connected by organic linker molecules. The vast number of potential metallinker combinations is the key reason for the functional diversity of MOFs, with applications including gas storage 1 and separation, 2 water purification, 3 catalysis 4 and light harvesting. Detailed understanding of MOF behaviour relies on the accurate determination of their crystal structures, a task most commonly achieved through the use of single crystal X-ray diffraction (SC-XRD) analysis. Yet, compared to crystal structures of purely inorganic materials, as well as organic molecular crystals, the structures of MOFs suffer from comparably lower accuracy, especially when it comes to characterizing guest molecules within MOF pores, which often show disorder and fractional occupancy, occasionally leading to ambiguities in their assignment. Given the importance of understanding the effects of guest inclusion in MOFs, accurate account of their type, position and occupancy of guest molecules is of paramount importance.