DATABASE: Free the Crystals!

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Science  28 Oct 2005:
Vol. 310, Issue 5748, pp. 597
DOI: 10.1126/science.310.5748.597b

This site is some crystallographers' answer to open-source software, providing an alternative for chemists and other researchers who can't afford the fees charged by suppliers of crystallographic data. Supervised by an international team of scientists, The Crystallography Open Database houses measurements for some 18,000 molecules, from superconducting materials to antibiotics. Visitors can scan the data, which were contributed by site users, for molecules sporting a specific combination of elements. The results appear as a standard “Crystallographic Information File” that includes atomic coordinates and the source of the measurements. A linked site furnishes predicted structures for more than 1500 compounds, such as boron-containing nanotubes and fluoroaluminate crystals.

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