Suzanna C. Ward

Systematic study into the salt formation of functionalised organic substrates

The objective of this ongoing work is to perform a detailed systematic study of organic salt formation through a series of designed experiments. We have identified a set of descriptors that describe molecular properties relevant to salt formation. For the initial experiments, a collection of salt forming acids have been assembled using the Cambridge Structural Database and their descriptor values have been calculated. These acids define a chemical space from which the compounds for the first experiments can be chosen. The experiments aim to explore this chemical space whilst building statistical models that will allow a better understanding of how the descriptors affect salt formation.

Harnessing the knowledge of metal–organic frameworks

Research into the rational design and synthesis of extended materials has grown considerably over the last 20 years, with these materials finding applications in areas such as gas storage, catalysis and drug delivery. The Cambridge Structural Database (CSD) contains over 875,000 small molecule crystal structures, including tens of thousands of metal-organic frameworks (MOFs) and other extended materials. The CSD is therefore an excellent resource for both identifying existing structures with promising characteristics and for guiding future research developments. A major issue in this area though is the huge diversity in the composition of extended materials, and the definition of such materials, which makes collating crystal data for all the extended materials in the CSD a challenging prospect.

How databases can help set standards from validation to publication

One key area where databases can help the crystallographic community set standards is through interactive deposition processes. During a deposition process the format of the data can be set to adhere to community standards and the inclusion of associated data such as structure factors, can be mandated or encouraged. Deposition processes could also include checks and measures to help crystallographers identify and fix issues prior to publication and could help the community set new standards.

A world-wide education in crystallography

Every chemist and biochemist requires an in-depth understanding of the compounds and proteins with which they work. Arguably the best way to understand chemical reactions and biological interactions is through visualization of the products, reactants and transition states along the way. And the best way to achieve such an understanding is through crystallographic structure determination. How is it then, that so few students of chemistry and biochemistry receive an education in the science of crystallography? The technique lags behind other analytical methods, such as NMR and Mass Spectrometry, which are well established in standard degree programs. As crystallography is not included in routine coursework, it is left to crystallographers themselves to provide this education through other venues.

Using the Knowledge from Every Organic Crystal Structure Ever Published

The crystallographic community has done something remarkable and almost unique in science. It has operated in such a way that the data generated in virtually every experiment reported in a publication is available to all. This data, in the form of individual crystal structures, is valuable not just in itself, but as a collection. To fully exploit the results of a new structure determination, we never analyse a single structure, we analyse it in the context of every previous crystal structure. Our knowledge of molecular geometry and molecular interactions derived from these structural databases is put to routine use in almost every field of chemistry. This presentation will specifically highlight what we can learn from the world’s database of small molecule crystal structures and demonstrate how we can apply that knowledge not just to increase our understanding in structural chemistry, but in structural biology too.

RbCuPO4 - a maximum copper tetrahedral framework adopting the zeotype ABW structure

The sky blue RbCuPO4-ABW is the first reported maximum copper (framework ratio 1∶1) zeotype framework, consisting of alternating PO4 and flattened CuO4 (Cu–O 1.89–1.95 A) tetrahedra; a second metastable very pale green–blue phase can also be produced by quenching, with conversion to the purely four-coordinate copper material accomplished by application of slight mechanical pressure.