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

“晶体海绵”（CS）方法将不易结晶或稀疏的化合物（如油、气体、高度稀释的溶液）作为介质加入多孔mof中，从而确定其结构。分析物本身不一定是结晶的，但是当被MOF以足够有序的方式吸收时，分子结构可以被分解到与晶体结构分析相同的分辨率。这将使衍射分析成为分子科学家的一个新领域。沉浸在MOF中是变幻无常的——太多的互动导致传播不良，太少，客人不会被远距离订购。与目标分子相比，孔隙相对较大，导致bbb101客体分子和溶剂分子。因此，分析物分子在框架中的分布可能很低且不均匀。这导致了具有挑战性的结构分析与复杂的细化/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。该博士学位将建立一个“框架”，用于评估和描述CS衍生分子结构的质量，并开发工具和新视角，以吸引分子科学家。它将定义结构景观中CS分子结构与其他分子结构的关系。这项工作的目的是将质量框架与CS分子结构是否更接近固体或溶液状态的指南结合起来，以增加晶体学对分子科学的适用性。

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.