How you can help

Due to the difficulties in solving and refining structures with a large number of molecules it is likely that there are hundreds or even thousands of high Z' structures which are not in the public domain. Research into the reasons behind this phenomena can only be enhanced by a larger database of structures therefore we would implore anyone who has unpublished high Z' structures to make them available to researchers, either as part of a research paper or, if this is not envisaged, via one of the routes suggested below.

  1. If your high Z' structure is of good quality and perhaps has interesting features then concise reports on the structure can be published in the two IUCr journals dedicated to crystal structure reports, Acta Crystallographica Section C: Crystal Structure Communications (Print and Electronic) or Acta Crystallographica Section E: Structure Reports Online (Electronic Only). Further details on submission procedures and requirements can be found on the IUCr website.
  2. A quick way of getting your high Z' structure into the literature with little or no hassle is to submit it to the Cambridge Structural Database as a Private Communication . Please note however that some journals view Private Communications as prior publication of structures and therefore this may be an issue if the structure is subsequently to be published. Further information on this issue as well as instructions on how to submit your cif file can be found here.
  3. You can also submit your structure directly to us for inclusion in our Database however please note that only standard WWW copyright would apply. If you would like to send us your structure then please e-mail us directly.

We are also interested in obtaining data for those structures which do not currently have 3D coordinates in the CSD. If you have data for any of these structures then please contact us or the CCDC directly so this data can be deposited and made publicly available.

Finally, there are a number of high Z' structures in the database which have been shown to be refined incorrectly and are actually a higher symmetry (and hence lower Z') form. The use of cif or symmetry checking tools (such as the web-based IUCr checkcif service or the MISSYM routine provided in Platon) are an invaluable tool in seeking out missed symmetry which may not be immediately obvious. Authors are strongly encouraged to verify their structures before they are published in any form.