Study of Twinning in Cambridge Structural Database in Space Group P1, P2, P2(1), and Pc

Project: Research project

Project Details


Crystal structures in space groups P1, P2, P2(1), and Pc meeting set criteria will be studied for correctness in twinning, possible phase transitions, and pseudo-symmetry. The Cambridge Structural Database (CSD) will supply the base data. The CRYSTALS refinement program will be used to apply the MATCH program to investigate twinning operations and pseudo-symmetry.

Key findings

An early finding is the transformation matrix relating twin individuals is also often the same relating pseudo-symmetric molecules involved in enantiotropic phase transitions. Also, many so-called twins in the CSD are actually single individuals. We are working on the application of new testing methods to better categorize the CSD.
Effective start/end date1/13/235/31/23


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