Olex2 users can now upload CIFs directly to the CCDC

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August 15, 2011

OlexSys Ltd and the Cambridge Crystallographic Data Centre (CCDC) are pleased to announce that Olex2 users can now directly upload CIFs for deposition to the Cambridge Structural Database (CSD).

The mechanism enables Olex2 users to upload CIFs to the CCDC and thereby request a deposition number directly from within the popular small-molecule structure solution and refinement program. In accordance with the publication standards recommended by the International Union of Crystallography (IUCr) all metadata, including structure factors, will be transmitted along with the CIF.

Professor Judith A Howard FRS, Chairman and Founder of OlexSys, commented that "We are delighted to be working with the CCDC in order to offer all aspects of the structure determination and publication process in a single, workflow-driven package. The convenience of depositing structures directly with the CCDC will be of great benefit to Olex2 users and moves towards our ultimate goal of producing a new application which will be useful to both chemists and crystallographers."

"Direct deposition of CIFs combined with our ability to provide early access to new structures via CSD X-Press will allow authors to share, quickly and easily the results of their work" said Jason Cole, Deputy Director of CCDC. "In addition to providing comprehensive coverage of the published literature, we remain committed to enable individual scientists to share their unpublished data and our work with OlexSys will greatly facilitate this."

The latest release of Olex2 (version 1.1.5) incorporating the new CIF upload mechanism can be downloaded from the OlexSys website at http://www.olexsys.org/olex2/download

About OlexSys Ltd.

OlexSys was born out of the research and development activities of the Department of Chemistry at Durham University. It was established in December 2010 to provide training and advanced tools for structural chemists, for example Olex2. Benefitting from over 7 years of intense development, Olex2 represents a major leap forward in the capabilities and ease of use of crystallographic software and the program has rapidly become established in the global crystallographic community.

About CCDC

Originating in the Department of Chemistry at the University of Cambridge, the CCDC is now a fully independent institution constituted as a non-profit company and a registered charity since 1989. The CCDC compile and distribute the Cambridge Structural Database (CSD), the world's repository of experimentally determined organic and metal-organic crystal structures, and related applications software including GOLD and Relibase+. The CCDC also has a strong track record in basic research through more than 700 peer-reviewed publications.

Contact details:

OlexSys Ltd.
Beatrice Leigh, Chief Executive Officer
Web: www.olexsys.org
Email: bea@olexsys.org
Phone: +44(0)1992 581083

Cambridge Crystallographic Data Centre
Gary Battle, Marketing and Communications Manager
Web: www.ccdc.cam.ac.uk
Email: admin@ccdc.cam.ac.uk
Phone: +44 1233 336408​