CCDC Workshop

Title: The Cambridge Structural Database – Analysing intermolecular interactions using the Mercury program

Duration: 2 hours

Tutors: Ilaria Gimondi and Suzanna Ward (from the Cambridge Crystallographic Data Centre (CCDC))

Synopsis:

The Cambridge Structural Database (CSD) contains a wealth of information that can be used to derive new knowledge. You can use this resource to extract invaluable insights from the over one million crystal structures, informing and accelerating your research and development. In this hands-on session we will introduce you to CSD-Materials to help you perform sophisticated analysis and prediction of molecular geometry, intermolecular interactions, and crystal packing. You will learn more about solid state analysis and how to better understand intermolecular interactions and assess structural stability. Along the way you will learn some tips and tricks of analysing hydrogen bonded networks, how to describe these networks using Graph Sets and how to analyse interactions using Full Interaction Maps, Hydrogen Bond Propensities and Hydrogen Bond Statistics.

This will be a hands-on interactive session where there will be presentations, demonstrations and you will get the opportunity to use the software with hands-on exercises. Participants are encouraged to bring their own laptops and a temporary licence for the CSD package will be provided if necessary.

Learning outcomes:

• Learn how informatics and data-driven approaches can be used to understand the solid state.
• Familiarise yourself with what tools are available in Mercury and the CSD-Materials suite and what they can be used to do.
• Learn how to explore hydrogen bonded networks and how you can use them to assess the stability of a structure.
• How to use Full Interaction Maps to analyse a structure.

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