The Cambridge Crystallographic Data Centre is one of the oldest digital scientific publishers; since 1965 almost 700,000 small molecule crystal structures have been curated and entered into the Cambridge Structural Database. The CCDC continues to process around 200 small molecule crystal structures every day.Advanced software tools are used to determine the 'chemistry' of a molecule represented by the atomic coordinates we receive. In addition, structures are curated by our expert scientific editors. In these processes we find errors, cases of mis-(or over-)interpretation, unintentional redeterminations and the occasional fraudulent structure. All such instances require careful handling and can present ethical dilemmas.To exacerbate difficulties, deposition of experimental data (in the form of structure factors) is not universal in the small molecule crystallographic community. This is unlike the situation with protein structures and one might argue that it is time to mandate experimental data deposition. But who can issue such a mandate and will raising the hurdle for deposition reduce the number of structures deposited and therefore available to others?A further ethical dilemma is presented by the need to fund our efforts. The CCDC receives no direct grant aid for its curation activities. The Centre therefore relies on financial contributions from the users of its systems, often the very same people from whom we have received the data. Although the individual structures we hold are available free at the point of use, in order to ensure financial sustainability, restrictions are placed on the sharing of the contents of the database system. Is it ethically acceptable to have these restrictions?

Ethical dilemmas in the creation and sharing of a crystallographic database system

247th National Meeting (2014)

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