How to Visualize Disorder in Mercury

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August 17, 2023

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  • This video introduces the free Disorder Analyser tool in CCDC’s Mercury and the options it provides for visualising disordered crystal structures. We will demonstrate how it is possible to switch between visible disorder groups with the click of a button, using examples of positional disorder, substitutional disorder, and disorder about special positions in structures with different numbers of disorder assemblies and groups. To download the free version of Mercury see: 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/Disorder-visualization.zip or download them from Access Structures (https://www.ccdc.cam.ac.uk/structures/) searching the following refcodes: FEKHOW, JAXGUO, GEHFAE, AJEFAY, GAZJAW, JAZPOT. In this video you will find: - 00:04 Introduction to the Disorder Analyser in Mercury - 00:22 What is disorder in crystal structures? - 00:52 Defining disorder assemblies and groups - 01:07 Opening Mercury and viewing a non-disordered CSD entry, refcode ABALIC - 01:34 Exploring disorder in CSD entry ABALIB and hiding disorder using the Disorder Analyser - 02:57 Loading multiple CIF files into Mercury - 03:20 Using the Disorder Analyser with the CIF file of CSD entry FEKHOW - 04:04 Displaying major and minor occupancy groups of a disorder assembly - 04:35 Identifying disorder groups of similar occupancy using the CIF file of CSD entry JAXGUO - 04:54 Visualising disorder in two disorder assemblies simultaneously using the CIF file of CSD entry GEHFAE - 05:18 Using the Disorder Analyser to view disorder about special positions using the CIF file of CSD entry AJEFAY - 05:42 Exploring substitutional disorder using the CIF file of CSD entry GAZJAW - 06:09 An example of three disorder groups within one assembly using the CIF file of CSD entry JAZPOT - 06:35 Summary of disorder visualisation in Mercury and practice examples Learn how the Disorder Analyser interacts with other functionality in Mercury in the video: https://www.youtube.com/watch?v=xasxyAnpRfA 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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