How to Process and Analyse Disordered Structures in Mercury

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August 11, 2023

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  • This video demonstrates how to use CCDC’s Mercury free Disorder Analyzer tool in tandem with other functionality in Mercury. We will see how to view short contacts and hydrogen bonds, calculate voids, and assign and edit chemical features in disordered structures. To download free Mercury, see here https://www.ccdc.cam.ac.uk/solutions/software/free-mercury/ . To download the CIF files used in this video demonstration click here https://downloads.ccdc.cam.ac.uk/tutorials/videos/Processing-Analysing-Disorder.zip or download them from Access Structures (https://www.ccdc.cam.ac.uk/structures/) searching the following refcodes: HAXPIH, GEHFAE, JASROO. In this video, you will find: - 00:12 Introduction to the Disorder Analyser tool - 00:31 Processing and analysing disordered structures in Mercury - 01:14 Loading multiple CIF files into Mercury - 01:32 Viewing and selecting short contacts in disordered structures using the CIF file of CSD entry HAXPIH - 02:11 Viewing and selecting hydrogen bonds in disordered structures using the CIF file of CSD entry GEHFAE - 02:52 Displaying voids with different disorder configurations using the CIF file of CSD entry HAXPIH - 03:44 Editing the structure of disordered molecules using the CIF file of CSD entry JASROO - 04:40 Summary of the Disorder Analyser and practice examples To learn how to use the Disorder Analyser tool to visualize disorder in Mercury, watch this video: https://www.youtube.com/watch?v=b7lEKUNPcwI You can grow your skills with using Mercury for visualizing structures using the free CSDU module “Visualization 101 – Visualizing structural chemistry data with Mercury” here: https://www.ccdc.cam.ac.uk/community/training-and-learning/csdu-modules/visualization-101/

    Chemistry

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