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

“海绵结晶”(CS)方法将难结晶或稀有的化合物(如油、气体、高度稀释的溶液)作为客体加入到多孔MOF中，从而能够确定它们的结构。分析物本身不必是结晶的，然而，当被MOF以足够有序的方式吸收时，分子结构可以被解析到与晶体结构分析相同的分辨率。这将为一个新的分子科学家部门提供衍射分析。沉浸在MOF中是反复无常的--太多的互动会导致不好的扩散，太少的互动会导致客人无法远程订购。与目标分子相比，孔相对较大，从而产生&gt；1客体和溶剂分子。因此，分析物分子在骨架中的分布可能很低且不均匀。这导致结构分析具有挑战性，需要复杂的精化/模型和可变的“质量”。目前使用的方法、工具和描述符是用于晶体结构分析的，需要为分子科学家的“新”受众开发工具。这位博士将建立一个评估和描述CS衍生分子结构质量的‘框架’，并开发工具和新的视角来吸引分子科学家。它将定义CS分子结构与结构格局中其他分子结构的关系。这项工作的目的是将质量框架与指南相结合，以确定CS分子结构是更接近固态还是更接近溶液状态，以增加结晶学在分子科学中的适用性。

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.