X-Ray Crystallography

3.0 Supplementary material required for assessment and/or deposition

3.1 Submitting data to the RSC

Authors should submit all supplementary crystallographic data as a Crystallographic Information File (CIF) file via the RSC ReSourCe service. Authors should combine multiple data sets for a given manuscript into a single file. This will minimise the chance that files will be misplaced or associated with the wrong manuscript. The individual structures in the combined file must be separated from each other by the sequence #===END at the beginning of a line. Authors must identify which manuscript the electronic file is associated with when they submit the file by entering the name of the manuscript at the top of the electronic file.

The information required for deposition includes:

• A table of final fractional atomic coordinates  
• Any calculated coordinates  (e.g. hydrogen)  
• A full list of bond lengths and angles  with estimated standard deviations  
• A full list of displacement parameters in the form B_ij or U_ij (in ² or pm²)  
• FULL details of the refinement, which should include the following data: 
  
  
  • Chemical formula and formula weight (M)
  • Crystal system
  • Unit-cell dimensions ( or pm, degrees) and volume, with estimated standard deviations, temperature
  • Space group symbol (if non-standard setting give related standard setting)
  • No. of formula units in unit cell (Z)
  • Number of reflections measured, number of independent reflections, R_int, theta and index (hkl) range
  • Final R value(s) and whether for all or observed data
  • Method of determination of unit cell dimensions
  • Type of filter or monochromator used
  • Type and wavelength of radiation used
  • Calculated density (D_c)
  • Method of refinement, whether refinement carried out on F or F², treatment of hydrogen atoms
  • Details of weighting scheme used
  • No. parameters refined and any constraints or restraints applied
  • Definition of R and wR, final value of wR, with a statement of whether unobserved data were included
  • Goodness-of-fit (S) value, maximum/minimum residual electron densities, average and maximum shift/error
  • Programs or packages and computers used (with references)
  • Flack or Rogers parameter (if appropriate)            
  
  The CIF format has data names that correspond to these items. More information on the items that should be included in CIF submissions can be found in the section dedicated to the CIF data format in the 'Acceptable Formats' section of the RSC web site.          

Tables of structure factors (F_o, F_c) should not be sent, but copies should be retained by the authors so that they may be made available via the Editorial Office if requested.

If the data are not available in electronic form then two hard copies of items detailed above should be included with the paper at the time of submission.

3.2 Deposition of material at the Cambridge Crystallographic Data Centre

The Editorial Office will forward the deposited data to the Cambridge Crystallographic Data Centre (CCDC) once the paper has been accepted. Enquiries for data should be directed via the CCDC - please include the relevant CCDC numbers with your enquiries.