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How to Conduct a Crystal Packing Similarity Search with CCDC’s

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September 6, 2023

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  • CCDC’s Matthew Stout demonstrates how to use Crystal Packing Similarity from the CSD-Materials suite. This tool permits to assess the similarity of crystal structures by overlaying molecules in the crystals. In this video, we see an example of how to use Crystal Packing Similarity to study polymorphism, in particular to distinguish polymorphic forms. For more tools to study crystal packing and assess polymorphism from CSD-Materials: https://www.ccdc.cam.ac.uk/Solutions/csd-materials/ To learn more about using these tools, try our self-guided workshops: https://www.ccdc.cam.ac.uk/Community/educationalresources/workshop-materials/csd-materials-workshops/ In this demo: - 00:00 : Opening - 00:20 : How Crystal Packing Similarity works and in which cases you would use it. - 01:22 : Demo of how to use this tool in Mercury. - 05:30 : Use "group by similarity" to investigate polymorphism in the refcode family considered. SUMMARY - Open CCDC's Mercury and go to the CSD-Materials menu, select Search, then Crystal Packing Similarity. - Choose which crystal structures you would like to compare, then run the search. - Analyse the results for the similarity of the crystal structures selected. Follow us on social media: Instagram: @ccdc_cambridge Twitter: @ccdc_cambridge Facebook: Cambridge Crystallographic Data Centre (CCDC) Leave us a comment with questions or suggestions for future videos!

    Chemistry

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