The following information is organized in question-and-answer format. You can read through the questions in order, or click on any of the questions to jump directly to the answer. When you're ready to run a report, go to the checkCIF home page.
If you have any queries about the checkCIF/PLATON tests or submission procedures that are not answered below, please contact helpcif@iucr.org.
Which types of report are available?
Two main types of report are available. For details of which type of report you should run, see below.
Basic structural check
Basic checks to ensure that the information in your CIF is self-consistent, including:
- CIF syntax and construction
- Cell and geometry details
- Space-group symmetry
Full publication check
Full set of checkCIF/PLATON tests, including publication checks:
- CIF syntax and construction
- Cell and geometry details
- Space-group symmetry
- Anisotropic displacement parameters
- Publication items
- Structure factors
Which types of report do I need to run?
If you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on your CIF prior to submission. If you intend to submit to another section of Acta Crystallographica , Journal of Applied Crystallography or Journal of Synchrotron Radiation, you should make sure that at least basic structural checks are run on your CIF prior to submission.
What do I need to do about alerts?
You should always attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature.
If level A alerts remain, which you believe to be justified deviations, and you intend to submit your CIF for publication in Acta Crystallographica Section C or E, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF). Your explanation will be assessed during the review process.
How do I complete a VRF?
It is preferable for explanatory text to be placed in the relevant fields in the CIF such as _publ_section_exptl_refinement . If the explanation of a problem is given in the CIF in this way, the corresponding entry in the VRF may simply read `see _publ_section_exptl_refinement'. The completed VRF should be inserted in the CIF immediately after the first datablock identifier. Ideally, the VRF should be added to the CIF using publCIF.
How do I submit a CIF to an IUCr journal?
If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.
How do I find details of a particular test?
Each test for which there is an alert is hyperlinked from the report page. Just follow the hyperlink to find out more details of the test. A full list of checkCIF/PLATON tests is also available.
What if the report includes incorrect alerts?
Please note that the checking programs are constantly being updated. It is possible that some of the alerts will not be relevant to your particular study (e.g. high-pressure studies, powder data, incommensurate structures etc). We would appreciate feedback if checkCIF/PLATON gives a large number of incorrect alerts for your CIF. Please also contact us if you would be interested in volunteering to help develop the checkCIF/PLATON service. If you have any further queries about the checkCIF/PLATON tests or submission procedures, please contact helpcif@iucr.org .
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