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Physical Chemistry

Crystal structure databases to have single portal

Organizations developing one-stop data deposition and search tool for organic and inorganic species

by Jyllian Kemsley
March 29, 2017 | A version of this story appeared in Volume 95, Issue 14

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Credit: Tomislav Friščić/McGill U
Structure of the oxalate mineral stepanovite, which is a naturally occurring metal-organic framework composed of [NaFe(C2O4)3]2– with [Mg(H2O)6]2+ in the pores (Sci. Adv. 2016, DOI: 10.1126/sciadv.1600621). This structure is in CSD.
Structure of stepanovite.
Credit: Tomislav Friščić/McGill U
Structure of the oxalate mineral stepanovite, which is a naturally occurring metal-organic framework composed of [NaFe(C2O4)3]2– with [Mg(H2O)6]2+ in the pores (Sci. Adv. 2016, DOI: 10.1126/sciadv.1600621). This structure is in CSD.

Two of the main crystallographic structure databases, the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD), will have a single portal for users to deposit and search for data starting later this year, their operating organizations announced on March 27.

CSD contains 875,000 entries for organic and metal-organic species and is operated by the Cambridge Crystallographic Data Centre in England. ICSD contains 187,000 inorganic structures and is operated by FIZ Karlsruhe—Leibniz Institute for Information Infrastructure.

The ability to search both databases simultaneously “will be of tremendous value for researchers, especially those that work at the interface of organic, inorganic, and coordination chemistry,” comments Tomislav Friščić, a chemistry professor at McGill University and a member of the governing council of the American Crystallographic Association. “Modern chemical science is all about crossing borders and interfaces, so this is really a constructive and timely development.”

“All of the existing expert data curation and publishing processes will remain in place” to ensure high-quality information, the database operators say in a press release. “The new joint deposition and access portals will be built in Cambridge and based on the Cambridge Crystallographic Data Centre’s recently developed infrastructure for data deposition, processing, searching, and sharing, all extended to meet the needs of the inorganic chemistry community.”

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