checkCIF validation ALERTS: what they mean and how to respond

Area of Science:

• Crystallography
• Materials Science
• Data Archiving

Background:

• Authors of crystal structure determination papers must archive experimental data in computer-readable Crystallographic Information File (CIF) format.
• A validation report from IUCr/checkCIF is mandatory for manuscript review, ensuring data quality and completeness.
• This process aligns with the FAIR data principles (findable, accessible, interoperable, and reusable).

Purpose of the Study:

• To provide background information on the checkCIF validation procedure.
• To offer detailed explanations and solutions for common checkCIF ALERTS.
• To guide authors in avoiding pitfalls during crystal structure determination and interpretation.

Main Methods:

• Utilizing the IUCr web-based checkCIF server for automated validation reports.
• Employing a locally installable checkCIF version for iterative use during structure determination.
• Referencing the checkCIF ALERTS explanations available online and with the PLATON/checkCIF software.

Main Results:

• checkCIF reports identify potential errors, unusual findings, and areas for improvement in crystal structure data.
• Major ALERTS require authors to address issues before publication or discuss them in the manuscript/CIF file.
• The validation process aids referees, readers, and users in interpreting and recalculating results from archived data.

Conclusions:

• Adherence to checkCIF procedures enhances the reliability and usability of crystallographic data.
• The validation tool serves as an educational resource, helping authors improve their structure determination skills.
• Consistent application of checkCIF supports the broader scientific community's access to and trust in structural data.