About the Repository

About this archive

The information contained within an entry in this archive is all the underlying data generated during the course of a structure determination from a single crystal x-ray diffraction experiment. This information is freely available and allows the reader to a) assess the validity of the dataset or b) repeat the experiment or c) use the data for further studies.

An individual entry consists of three parts:

  1. Core bibliographic data, such as authors, affiliation and a number of chemical identifiers,
  2. Data collection parameters that allow the reader to assess at a glance certain aspects of the crystallographic dataset,
  3. Files available for download. These files are: visualisations of the raw data (.jpg), the raw data itself (.hkl), experimental conditions(.htm), outputs from stages of the structure determination (_xs.lst, _xl.lst & .res), the final structural result (.cif & .cml) and the valid ation report of the derived structure (_checkcif.htm).

The authors request that the origin of a dataset is acknowledged, should any of the data contained within this archive be included as part of a further study. A copy of our citation policy and rights statement can be found here.