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06:35
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph
1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England. streek@ccdc.cam.ac.uk
Acta Crystallographica. Section B, Structural Science
|July 15, 2006
Summary
A new program identifies and groups crystal structure polymorphs from the Cambridge Structural Database. It selects the best representative structure for each polymorph, resulting in a curated dataset of 243,355 crystal structures.
Area of Science:
- Crystallography
- Materials Science
- Computational Chemistry
Background:
- The Cambridge Structural Database (CSD) contains a vast number of crystal structure entries.
- Identifying and organizing polymorphs within the CSD is crucial for materials research.
- Redundant or low-quality entries can hinder accurate data analysis.
Purpose of the Study:
- To develop a computational method for cleaning and organizing the CSD.
- To identify and cluster unique crystal structure polymorphs.
- To create a high-quality, curated dataset of representative crystal structures.
Main Methods:
- A computer program was developed to process the CSD.
- Suspicious crystal structure entries were automatically removed.
- Remaining structures were clustered into polymorphs and redeterminations.
- A representative structure was selected for each polymorph set.
Main Results:
- The program successfully processed the CSD, removing problematic entries.
- 243,355 well-determined crystal structures were identified and grouped by unique polymorph.
- A comprehensive, curated dataset of crystal structure polymorphs was generated.
Conclusions:
- The developed program provides an effective method for curating crystallographic data.
- The resulting dataset offers a valuable resource for researchers studying crystal polymorphism.
- This work enhances the reliability and utility of the CSD for scientific discovery.
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