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

“结晶海绵”（CS）方法将结晶性差或可获得性稀少的化合物（例如油、气体、高度稀释的溶液）作为客体结合到多孔M0 F中，从而能够确定它们的结构。分析物本身不需要是结晶的，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。这将使衍射分析可用于分子科学家的新部门。浸入MOF是变化无常的-太多的相互作用导致差的扩散，太少的话，客体将不会在长距离上有序。与目标分子相比，孔相对较大，导致>1个客体和溶剂分子。因此，分析物分子在框架中的分布可以是低的和不均匀的。这导致具有复杂细化/模型和可变“质量”的结构分析具有挑战性。目前使用的方法，工具和描述符是晶体结构分析和工具需要开发的“新”观众的分子科学家。该博士学位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分子结构与结构景观中其他分子结构的关系。这项工作的目的是联合收割机的质量框架与指导，以CS分子结构是否更接近固体或溶液状态，以增加晶体学的分子科学的适用性。

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.