October 08, 2013

Depositing crystal structures

FIZ Karlsruhe prefers the electronic submission of crystal structure data. After each initial deposition we will provide you with a CSD number for later reference.
Example of a typical reference:
"Further details of the crystal structure investigation(s) may be obtained from Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen, Germany (fax: (+49)7247-808-666; e-mail: crysdata(at)fiz-karlsruhe(dot)de, http://www.fiz-karlsruhe.de/request_for_deposited_data.html) on quoting the appropriate CSD number"
Authors are asked to submit changes to the deposited data directly to FIZ Karlsruhe  The corrected files will be stored in our depot with the same CSD number.  Please send corrections per e-mail, the "subject" field of your e-mail should read "corrected version of CSD-nnnnnn".

Electronic CIF files
Over the last 10 years, CIF has become the standard data exchange format for crystallographic information. See  http://www.iucr.org/iucr-top/cif/index.html  for detailed information.
Authors are asked to check their CIF files at the IUCr web site (URL: http://journals.iucr.org/services/cif/checking/checkform.html) before they initiate the deposition process.

Deposition process

  • Please send your data sets to crysdata(at)fiz-karlsruhe(dot)de as US-ASCII text files.
  • Each e-mail may contain no more than one cif file (ASCII-Text, DOS). Additional tables with structure factors etc. will not be deposited.
  • The cif data set should contain information on the author and other bibliographic details of the intended publication.
  • Do not write a "cover letter". Just write "Deposition" and the formula of the compound in the "subject" field of your e-mail. Add additional information (e.g. temperature, pressure etc.) only if you send more than one file with the same formula. This information should also be  included in the "subject" field of your e-mail.
    Example: subject: Deposition NaCl 300K
  • Within a few days, you will receive our answer containing the CSD deposition numbers assigned to each set of structure data.
  • Authors are asked to submit changes to the deposited data directly to FIZ Karlsruhe  The corrected files will be stored in our depot with the same CSD number.  Please send corrections per e-mail, the "subject" field of your e-mail should read "corrected version of CSD-nnnnnn".

Free Format
In case you cannot create a cif file, please click here for a description of a free format. These records should contain the same information as contained in a cif record. Please make sure that the tables of the x, y, z coordinates and anisotropic temperature factors are readable without further processing. If you have any questions concerning the format, please feel free to contact us: crysdata(at)fiz-karlsruhe(dot)de
 
The following data are required for deposition:

  • Name of the contact author
  • E-mail address of the contact author
  • Names of all authors
  • Name of journal
  • Name of compound (IUPAC)
  • Mineral name
  • Formula
  • Density
  • R-Value
  • Unit cell with standard deviations
  • Volume of unit cell
  • Hermann-Mauguin space group symbol
  • Z-Value
  • Temperature
  • Pressure
  • Atomic coordinates
  • Temperature factors
  • Method of measurement

Please do not send any pictures or structure factor tables.


Paper
Depositions on paper are only accepted under exceptional circumstances.

© FIZ Karlsruhe 2013