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Cambridge Structural Database hits 800,000 entries

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With the addition of a novel metal-organic paddle-wheel structure from researchers in Spain, the Cambridge Structural Database (CSD) has passed the milestone of 800,000 expert-curated experimental crystal structure entries, the Cambridge Crystallographic Data Centre (CCDC) has announced.

The CSD is the world’s only comprehensive and up-to-date knowledge base of crystal structure data. It is an essential resource used daily by scientists worldwide for drug discovery, materials science, formulations studies, and structural chemistry research and education.

The CSD's 800,000th entry is a metal organic copper structure (CSD refcode: TUWMOP), published by Khaled Hassanein, Oscar Castillo, Carlos J. Gómez-García, Félix Zamora, and Pilar Amo-Ochoa in Crystal Growth and Design. Knowledge of this structure, coupled with the existing structures in the CSD, will inform the design of new materials, and will be used to predict new crystal structures and validate X-ray data.

Pilar Amo-Ochoa, from the Instituto de Ciencia Molecular (ICMol), Spain, said: ‘We are delighted that our structure, tetrakis(μ-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetato)-bis(dimethyl sulfoxide)-di-copper(ii) dimethyl sulfoxide solvate, is the 800,000th entry in the database. We use the CSD in order to know the number of structures containing paddle-wheel type copper(ii) units with ligands of biological interest. Being able to have access to and share the very latest novel metal organic structures with the world is fundamental to our understanding of these frameworks and complexes.’

‘The remarkable growth of the CSD is testament to the ongoing commitment of the crystallographic community to share their results to benefit scientists everywhere,’ commented Colin Groom, executive director of the CCDC. ‘Fifty years on from the first crystal structure collection we are reaping the benefit of this unique data resource by learning more and more about the wonderful interplay between molecular conformation and molecular interactions.’

The manager of the Cambridge Structural Database, Suzanna Ward, commented: ‘It is exciting that the 800,000th entry has been shared through the CSD so soon after we hit ¾ million entries. This demonstrates both the sheer number of crystal structures published annually in scientific articles as well as the growth in otherwise unpublished structures being shared through the CSD as Private Communications.’

The structure of the CSD’s 800,000th entry can be viewed online here.

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