JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
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Guidelines for the Publication of X ray Crystallography
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•Deposition of crystallographic data
Deposition of crystallographic data
Prior to the submission of the typescript including crystallographic data, the author(s) should deposit, with the relevant Data Center, the data corresponding to each structure to be reported in the intending publication.
Data for metal organic and organic structures should be sent to the Cambridge Crystallographic Data Center (CCDC) by e-mail, preferably in CIF format. More information and a checklist of data items to be included in the deposition can be obtained from the CCDC Home Page: http://www.ccdc.cam.ac.uk/.
Data for inorganic compounds should be sent to Fachinformationszentrum Karlsruhe (FIZ) by e-mail: crysdata@FIZ-Karlsruhe.de or on disk.
The Data Centers will provide deposition codes for each data set, which should be quoted in the typescript under a Supplementary Information heading after the Acknowledgements.
For example: Crystallographic data (excluding structure factors) for the structures in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no CCDC XXXXXX. Copies of the data can be obtained, free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, CCDC, 12 Union Road, Cambridge CB2 1EZ, UK ; fax: +44 1223 336033 ; or e-mail: deposit@ccdc.cam.ac.uk).
Preparation of the crystallographic material
When the paper is submitted the following guidelines should be observed:
1) The title should contain reference to the presence in the paper of a crystal structure determination.
2) The Abstract should not contain crystal data, but a concise statement of the main features of the structural results.
3) The experimental results must be presented in a concise format. The following crystallographic data should be given, in a paragraph or Table:
l Color, habit and size of the crystal(s) used, behavior of the compound under data collection conditions.
l Chemical formula. This should correspond to the complete chemical unit encompassing crystallographic symmetry. Formula weight, F(000), absorption coefficient and measured and calculated density
l Unit cell parameters with esd's, and X-ray wavelength used
l Crystal system, space group and number of chemical units per cell
l Type of diffractometer used and method of data collection, total number of data collected, number of unique, Rint value, number of observed with cut-off parameter, use or not of absorption correction (Transmission factors).
l Final results. R, wR, S and number of parameters refined. Treatment of hydrogen atoms. Final peak and hole in the last difference map. Only refinement on F2 will be accepted.
This must include a labeled diagram of the structure, a list of relevant geometric
parameters- interatomic bond distances and angles, torsion angles, hydrogen
bond parameters, etc. Data of less important parts of the structure, such as
ligand sub groups (phenyl rings, etc.) should be omitted.
With the manuscript, the authors are recommended to submit a disk, in CIF format, with the data deposited and the list of observed and calculated structure factors for the refereeing process.