If your research involves working with structures determined by powder diffraction or if you wish to learn more about tools for searching and visualising structures in the Cambridge Structural Database (CSD), then this free, 90-minute, hands-on workshop is for you!
Structural databases such as the CSD contain a wealth of information that can be used to derive new knowledge and gain deeper insights into your own crystal structures. In particular, functionality from the CSD Portfolio is designed to help you search, visualize and analyse structures. In the field of powder diffraction, accurately matching and optimizing crystal structures is a critical task. CSD Portfolio tools can help you with the process of comparing experimental patterns with predicted ones, which can help identify the most likely structure of a material.
You will learn hands-on how to search and visualize structures in the CSD using ConQuest and Mercury with a focus on structures determined by powder diffraction, and how to use functionality to calculate powder patterns.
What we will cover
In this workshop you will explore the basics of searching and visualising structures using the CSD Portfolio, and advanced analysis features for powder patterns. The session will include presentations and demonstrations by CCDC expert tutors and a hands-on part for you to try the software, with the tutors available to help you and answer your questions.
You will learn:
- How to search structures in the CSD, in particular finding structures determined by powder diffraction.
- How to visualize crystal data.
- How to simulate powder patterns from over 1.3 million structures in the CSD and from your own cif files in Mercury.
- How to match and optimize experimental powder patterns with simulated ones using functionality based on AutoFIDEL algorithms.
- The workshop will be recorded and all registered participants will have access to the recording.
Who should attend?
- Crystallographers and structural scientists.
- Academic and industrial chemists interested in exploring molecules in the solid form.
- PhD and post-doc researchers in the field of crystallography and materials science.
- Researchers and scientists who work with the CSD or their own structural databases.
- Researchers and scientists who work with powder diffraction.
- Industrial scientists using structural informatics to design new materials.
- Educators looking to incorporate the CSD into their teaching.
