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How do I view anisotropic displacement parameters (ADPs) for CSD entries?


Anisotropic displacement parameters (ADPs – also called thermal ellipsoids) can be viewed directly from the Mercury visualiser window. The ADPs can be seen by either selecting the ‘Ellipsoid’ style from the display toolbar, or via Display > Styles > Ellipsoid from the top menu.

Currently, ADPs are only available for the majority of recent CSD entries based on our internal CSD-Xpedite database format which was implemented in 2013 (https://www.ccdc.cam.ac.uk/support-and-resources/support/case/?caseid=702b1370-0302-4503-8daf-a94337e07978) - this covers over 800,000 CSD entries.

A subset of CSD entries containing ADP information can be viewed from ConQuest as a subset via View Databases > Subsets in CSD version 5.43 (November 2021) > ADPs available subset from the top menu. As we continue to replace the underlying technologies in the CSD Portfolio ADPs will also become available for older CSD entries.