Understanding and engineering function in switchable molecular crystals

Lead Research Organisation: University of Oxford
Department Name: Oxford Chemistry

Abstract

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Publications

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Zaiter S (2019) Heteroatom substitution effects in spin crossover dinuclear complexes. in Dalton transactions (Cambridge, England : 2003)

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Watkin DJ (2016) Why direct and post-refinement determinations of absolute structure may give different results. in Acta crystallographica Section B, Structural science, crystal engineering and materials

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Pascal Parios (Speaker) (2013) Alternative criteria for optimal data collection strategy

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Parois P (2018) An enhanced set of displacement parameter restraints in CRYSTALS in Journal of Applied Crystallography

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Parois P (2015) Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software. in Chemistry Central journal

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Garçon M (2022) The Continuum Between Hexagonal Planar and Trigonal Planar Geometries. in Angewandte Chemie (International ed. in English)

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Cooper RI (2016) Absolute structure determination using CRYSTALS. in Acta crystallographica. Section C, Structural chemistry

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Cooper RI (2017) HUG and SQUEEZE: using CRYSTALS to incorporate resonant scattering in the SQUEEZE structure-factor contributions to determine absolute structure. in Acta crystallographica. Section C, Structural chemistry

 
Description Methods for analysing time-resolved X-ray diffraction data sets of crystalline materials. Developments to our analytical tools enable study of in-situ changes to crystalline materials, which can help to understand and improve the behaviour of materials which change properties when exposed to light, chemicals or heat.
Exploitation Route Our methods are implemented in an open source crystallographic software package and document in publications and the software manual. They can be used for general purpose non-standard experiments where there is an scientific advantage in combining multiple diffraction data sets or crystallographic models in a single analysis.
Sectors Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
 
Title Development of custom crystallographic displacement parameters restraints for modelling excited state structures 
Description Development and implementation of new mathematical restraints for linking atoms in a structure, or between multiple structures (e.g. ground state / excited state) now allows refinement of more realistic crystallographic models. The work is implemented in the refinement package CRYSTALS, developed in this group, and is available over the web. A publication describing the new tools is under review at the time of writing. 
Type Of Material Improvements to research infrastructure 
Year Produced 2018 
Provided To Others? Yes  
Impact None so far as we are still awaiting final acceptance of the publication (expected this week). 
URL http://www.xtl.ox.ac.uk/tag/crystals-release.1.html
 
Description Nancy group 
Organisation University of Lorraine
Country France 
Sector Academic/University 
PI Contribution Ongoing development of strategy software and optimal experimental setup for measuring rate data in pump-probe time-resolved experiments.
Collaborator Contribution The group and Universite de Lorraine is leading a time-resolved diffraction project and undertakes the experimental work. They have developed and integrated the components of the data collection platform, pump-probe laser and additional spectroscopic apparatus.
Impact There is a paper submitted with Dr Pascal Parois as co-author describing the equipment developed.
Start Year 2013
 
Title CRYSTALS structure analysis software 
Description The core CRYSTALS package has been developed for many years. Recent work has focussed on providing tools for both analysing and designing better experiments for measuring small in-situ differences in crystalline samples. These include measuring photo-excitation rates in single crystal samples and the determination of absolute structure using small signals from resonant X-ray scattering. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact Tools for experimental optimisation by analysis of preliminary structure results are included in the CRYSTALS software package. We are currently writing up the theory and applied examples with recommendations to allow other groups to follow the methods. 
URL http://www.xtl.ox.ac.uk/crystals.1.html
 
Title Strategy determination tool 
Description An online implementation of a tool for determining fast data collection strategies for area detector diffractometers which allows prioritisation of a number of data points. Supported controller / instrument combinations are CrysalisPro on Agilent Supernova, CrysalisPro on Xpad (U. of Nancy), CrysalisPro on Diamond Light Source, beamline I19, hutch 2 goniometer. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact Existing software tools for designing crystallographic experiments are often closed-source and are limited to standard experiments. Scientists are left with great challenges to exploit new instrument technology for non-standard data collections like photo­crystallography. The tools presented here have been used to create experiment strategies in-house and at Diamond Light Source, by Oxford researchers and by beamline staff. The software has also been used to support developments of a time-resolved crystallography instrument at University of Nancy. 
URL http://blog.debroglie.net/strategies/