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Crystallographic data (CIF) info for American Mineralogist
The CIF (crystallographic information file) format is the de facto standard for communicating all sorts of crystallographic information. In particular it is used to archive crystal structure data, combined with experimental and refinement details.
Manuscripts reporting results of crystal structure refinements must be accompanied by a CIF providing the structural data. To ensure quality and integrity of the crystallographic data, the submitted CIF will be reviewed by the Am Min technical editing team. After publication of the manuscript, the CIFs will be made available as supplementary material on the Am Min webpages. They may also be deposited into databases, such as the AMCSD (American Mineralogist Crystal Structure Database) and the COD (Crystallography Open Database).
Since a CIF contains atomic fractional coordinates and displacement parameters as well as sample measurement conditions, separate tables listing these parameters are generally unnecessary. Exceptions include brief tables of crystallographic parameters (such as selected bond lengths or bond valence sums) that are central to the discussion in the paper, especially if the tables help the reader to understand the comparison of multiple structures.
Only one CIF should be submitted with a manuscript. If more than one structure refinement is reported in a manuscript, each structure refinement must be a separate data block in the CIF. Do not compress or otherwise modify the CIF for submission. The filename extension must be '.cif'.
Detailed information about CIF requirements for manuscripts submitted to American Mineralogist, help and advice, are in the AmMinCifGuide.pdf.
Minimum CIF Requirements
The minimum requirements for a CIF submitted to American Mineralogist are, in brief:
An example of a CIF meeting these minimal requirements can be downloaded from here.
Additional Information Policy
Authors often decide to include more information into the cif file than the “minimal requirements”. We strongly encourage authors to include as much information as possible; the more information that you include in the CIF, the more valuable the data is to other researchers, and the higher the likelihood that your results will be used and cited by others! Please make sure that all of the data is consistent with the manuscript (distances/angles, refinement details, etc.). If structure factors are submitted, they have to be formatted using the cif syntax and to be included in the cif file to make sure they can easily be used by other authors.
Creating A CIF
Most modern diffractometer control software packages, data reduction software, and structure refinement programs will produce a CIF for you. They will also produce data tables from the CIF. You are strongly recommended to use these facilities to avoid any manual editing of crystallographic data, and thus avoid inevitable "cut and paste" errors. The recommended sequence of tasks for producing a CIF is:
American Mineralogist CIF guide: AmMinCifGuide.pdf and example here:
IUCr cif resources: http://www.iucr.org/resources/cif
IUCr Cif Guide for authors: http://journals.iucr.org/b/services/cifguide.html
IUCr online cif checker: http://journals.iucr.org/services/cif/checking/checkbasic.html
Encipher program to edit cifs: http://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/EnCIFer.aspx
publCIF for checking CIFs and producing tables: http://journals.iucr.org/services/cif/publcif
Program to remove illegal characters from a CIF: www.rossangel.com
Program to tabulate data from multiple data blocks in one cif (for example from variable P or T studies) www.rossangel.com
You can download a Minimal CIF - here.
You can download a Maximal CIF - here.