How to: Edit structures from CIF files in Mercury

In this video, Aimee LeBrun demonstrates how to edit structures from CIF files in Mercury. This video will cover how to manually and automatically assign bond types to structures from CIF files loaded in Mercury. We will also see how to add and remove atoms from a structure using the Edit Structure feature.

You can download the CIF files used in this demonstration from Access Structures (https://www.ccdc.cam.ac.uk/structures/). The CSD refcodes for the demonstration are BENZEN02 and CECNOP. For the exercises, the CSD refcodes are SAGRAT and KUCJOK.  Note: when structures are added into the Cambridge Structural Database (CSD) they are curated and enhanced so additional 1D, 2D and 3D information, including bond types are added and displayed. In these examples however we are downloading the original deposited CIF from Access Structures without that information so you can learn how to load and edit your own CIFs into Mercury.

In this video:
-00:11 Introduction to editing structures in Mercury
-01:05 Loading a structure from a CIF file into Mercury
-01:32 Automatically editing a structure using the Edit Structure feature
-02:24 Enabling automatic editing on loading structures
-02:55 Adding bond types manually
-04:06 Removing and adding atoms
-04:56 Try it yourself!

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/...

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