Crystallographic data

The IUCr Diffraction Data Deposition Working Group Activities since IUCr Madrid

John R. Helliwella and Brian McMahon*b
aSchool of Chemistry, University of Manchester, M13 9PL, UK; bIUCr, 5 Abbey Square, Chester CH1 2HU, UK


It is increasingly important to deposit the raw data from scattering experiments; valuable information gets lost when only structure factors are deposited. Some research centres, e.g. synchrotron and neutron facilities, are fully aware of the need to archive raw data. Diamond Light Source, ISIS, the European PaN (Photon and Neutron facilities) and the Australian TARDIS initiatives are exemplars of good practice. Local university data repositories are also being developed, e.g. at the University of Manchester, relevant to laboratory X-ray diffraction data archiving. A globally registered digital identifier (such as DOI) for each significant dataset can therefore be obtained and linked to any related publication. A Working Group on the development of standards for the representation of data and associated  metadata to permit the routine deposition of such raw data has been launched by the IUCr Executive Committee.  Its title is 'Diffraction Data Deposition Working Group of the IUCr'.  Its members include representatives from IUCr Commissions, synchrotron facilities, academic laboratories, structural databases, and inter-Scientific Union bodies on data and publications. There is a forum for 'Public input on diffraction data deposition' on the IUCr web site at, to which all interested parties are invited to contribute.