CIF Deposition Guidelines
This page is designed to help you deposit your data, check your CIFs and provide you with more information as you go through our deposition process.
When preparing your CIF for deposition please include as much information as possible and check it carefully. This is especially true for CSD Communications where there is no paper to describe the chemistry and experimental details leading to your structure.
If we are unable to validate your structure from the information you have provided we may contact you. If we cannot resolve the issue, unfortunately, we may not be able to add your structure to the CSD.
What Information to Include in Your CIF?
All experimental CIFs (including those from powder diffraction experiments) should contain an R-factor. This should be consistent with an accurate structure determination for the material and equipment used.
We strongly encourage single block CIFs and that all experimental CIFs include:
- R-factors (R1, wR2, Rint)
- Shift/ESD (to show that the refinement has converged)
- Explanation of any problems with the number of reflections and parameters
- Any residual electron density
- Details of squeeze/solvent masking
- Atomic Displacement Parameter (ADP) values
- Temperature – cell and data collection temperatures match
- Experimental set up including mounting device and instrument type
- HKL included *
- RES included. *
* These files might not be automatically included in your CIF. You can still submit them and the structure factor (.fcf) separately during deposition. Learn more about structure factors and why it is important to share them here.
To allow us to create the most accurate representation of your structure please provide as much additional information on the “Enhanced Data” page as is appropriate for your structure.
Further information that will help the discoverability and re-use of your data include:
- Stereochemical determination method, if relevant
- Crystallization solvent/conditions
- Melting point
- Details of re-refinement – please tell us if the structure is a re-refined version of an existing CSD entry.
- Refcodes or CCDC numbers of any known related structures; i.e. by temperature/stereochemistry/ pressure; e.g. “high-temperature determination of REFCODE”.
If you choose to publish your data as a CSD Communication please remember to provide all the authors/crystallographers/chemists who contributed to the crystallographic experiment as authors of the data. The co-authors of a CSD Communication should be all those persons who have made significant scientific contributions to the work reported, including the ideas and their execution, and who share responsibility and accountability for the results.
Suggested contributors that could be included as authors include:
- Data Collection/Data solution/Refinement Scientist
- Synthetic Chemist
- Recrystallisation Scientist
- Principal Investigator/Supervisor.
By publishing data as a CSD Communication you are also certifying that you are the owner of the data and that your contribution is your original work; that all authors concur with and are aware of the submission; and that all workers involved in the study are listed as authors and given proper credit.
Checking Your CIF Files
We would encourage you to take advantage of the IUCr checkCIF reports built into the deposition page. This can highlight issues to check with your structure that can be clarified in the validation reply form, particularly in the case of A- or B- level alerts. Ideally, the treatment of a disorder or partial occupancy atoms should be clear and the structure should be free of non-positive definite atoms.
It is particularly important that you check your structure is chemically correct. Pay particular attention to:
- The given formula and crystal formula don’t agree. Particular attention should be paid to hydrogen atoms which may not be located in the experiment. If possible, please provide the complete moiety formula including unlocated hydrogens and any SQUEEZE/MASK species not located, if known
- Charge balance, particularly for variable metal oxidation states and radicals
- Missing hydrogen atoms, especially on oxygen atoms that could be hydroxy/oxy/aqua ligands and for polyoxometalate structures
- Unusual bonding, tautomers, or metal-metal bonding
- Poorly handled or unmodelled disorder
- Unexplained void space not accounted for by SQUEEZE or MASK procedures.
Read more about correcting your CIF on the Correcting CIFs webpage. For more information on CIF syntax and format, you can find a brief overview in our Short Guide to Crystallographic Information Files.
If you have any further queries, please contact us.