Developing the place and function of Crystal Sponge structures in the structural science landscape

The "Crystal Sponge" (CS) method incorporates poorly crystallisable or sparsely available compounds e.g. oils, gases, highly dilute solutions, as guests into porous MOFs, enabling their structure to be determined. The analyte itself needn't be crystalline, however when absorbed by a MOF in a sufficiently ordered manner a molecular structure can be resolved to the same resolution of a crystal structure analysis. This will make diffraction analysis available to a new sector of molecular scientists.
Soaking into the MOF is fickle - too much interaction results in poor diffusion, too little and the guest will not be ordered over long range. The pores are relatively large compared to the target molecule, resulting in >1 guest and solvent molecules. The distribution of analyte molecules in the framework can therefore be low and non-uniform. This results in challenging structure analysis with complicated refinements/models and variable 'quality'. The methods, tools and descriptors in current use are for crystal structure analysis and tools need to be developed for the 'new' audience of molecular scientists.
This PhD will build a 'framework' for assessing and describing the quality of a CS derived molecular structure and develop tools and new perspectives to engage molecular scientists. It will define the relation of CS molecular structures to others in the structural landscape. The aim of this work is to combine the quality framework with a guide as to whether a CS molecular structure is closer to solid or solution state to increase the applicability of crystallography to molecular science.