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How to Use Pore Analyser in Mercury

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August 11, 2023

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  • This video introduces the free Pore Analyser tool in CCDC’s Mercury and the results that it can provide when analysing porous materials, including prediction of total and network-accessible volumes and areas. We will demonstrate how to run Pore Analyser using an example of a metal-organic framework structure and a porous molecular crystal and see how to edit a structure and predict the effects of this on its pore properties. To download the free version of Mercury see: https://www.ccdc.cam.ac.uk/solutions/software/free-mercury/ To view the structures used in this video, you can type the following refcodes in the structure navigator, or download the CIF files from Access Structures (https://www.ccdc.cam.ac.uk/structures/): ABAVIJ and MAHPOD. In this video you will find: -00:06 Introduction to Pore Analyser in CCDC’s Mercury software -01:05 Loading CIF files in Mercury -01:33 Running a Pore Analyser calculation on a metal-organic framework structure using the CIF file of CSD entry ABAVIJ -02:02 Exploring and interpreting the results of a Pore Analyser calculation -02:52 Editing the structure and re-running Pore Analyser on the modified structure -03:16 Saving the results of the Pore Analyser calculation -03:30 Exploring network accessibility in a porous molecular crystal using the CIF file of CSD entry MAHPOD -03:57 Displaying voids in Mercury -04:30 Summary and practice examples 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/. For detailed information on Pore Analyser, see the Mercury documentation here: https://www.ccdc.cam.ac.uk/media/mercury.pdf

    Chemistry

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