Solution

The guidelines below provide details of what data can be deposited with the CCDC and what data then gets fully curated into the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD).

Accepted file formats

  • Files should be in CIF, FCF or HKL format and may be included in a ZIP file
  • At least one CIF file must be included in the submission
  • For more information please see our Structure Deposition Information page

Deposition criteria

You may submit files that do not meet the current criteria for inclusion into the CSD or the ICSD, such as calculated structures or electron diffraction studies, as long as they are in the correct file format. Structures not meeting the criteria for inclusion into the CSD will still be assigned a publishable deposition number and the files will be accessible from the CCDC at the point of publication via Access Structures. However they will not be curated into the Cambridge Structural Database or the Inorganic Crystal Structure Database.

Criteria for inclusion into the CSD

The Cambridge Structural Database (CSD) is the world repository of small molecule organic and metal-organic experimental crystal structures. The CSD contains both X-ray and neutron diffraction analyses and structures are input into the CSD if they are based on either:

  • a single crystal study - where cell parameters are reported, or
  • a powder study, where cell parameters, atomic coordinates and constrained refinement (e.g. Rietveld) are reported

In general the CSD includes organic and metal-organic compunds including:

  • carbonyls
  • boron compounds containing one or more B-H or B-OH bond and borazines
  • ring compounds containing any two of the following elements: N, P, S, Se and Te

Organic and metal-organic compounds are defined as all carbon-containing compounds except macromolecules (i.e. protein and large nucleotides) and compounds where the carbon is present only as:

  • carbonate
  • carbide (carbides with C-C bonds eg dicarbides are included)
  • cyanide
  • cyanate or isocyanate (or any S, Se or Te analogues)

With regards to macromolecules:

  • The CSD covers peptides and saccharides of up to 24 residues; higher oligomers are covered by the Protein Data Bank
  • The CSD covers mono-, di- and tri-nucleotides; higher oligomers are covered by the Nucleic Acids Database

Criteria for inclusion into the ICSD:

The ICSD contains known inorganic crystal structures published since 1913.

To be included in the database, a structure has to be fully characterized, the atomic coordinates determined and the composition fully specified.

Entries should not contain both C−H and C−C bonds.

If you have any further queries please contact deposit@ccdc.cam.ac.uk where we will be happy to advise you. ​


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