A survey of crystallographic quality metrics from CIFs in the Cambridge Structural Database

The Cambridge Structural Database (CSD) is a comprehensive repository of over 1.3 million unique crystallographic datasets, compiled from data deposited at the Cambridge Crystallographic Data Centre (CCDC). Given the vast size of this collection, identifying datasets suitable for reuse in a particular area of study is critical. Traditionally, the R factor has been used as an indicator of structure refinement quality; however, numerous additional metrics can provide valuable insights into the refinement and structural model. Some of these metrics have been extracted from data in the deposited Crystallographic Information Files (CIFs) and added to the CSD. This study surveys these selected crystallographic data items and explores the variability in them between different types of structures. Through a statistical analysis of their values, this work aims to assist with the selection of relevant structures for future reuse.