CellCheckCSD released: a new service for performing automated reduced cell checks against the CSD

The Cambridge Crystallographic Data Centre (CCDC) and Agilent Technologies Inc. (NYSE: A) today announced that CrysAlisPro users can now perform pre-experiment reduced cell checks directly from within the popular crystallography data collection and processing software package.

CellCheckCSD, developed for automated use through CrysAlisPro, enables users to check their pre-experiment unit cell against the Cambridge Structural Database (CSD), the world's repository of small molecule crystal structures, before collecting a full diffraction dataset. This will allow quick evaluation of whether a new crystal sample has been published before and help to identify situations where starting materials or a reaction by-product have been crystallised by accident. The aim is to avoid wasting any valuable diffractometer time due to unintentional collection of a full dataset for a known crystal structure.

Dr. Pete Wood, Research and Applications Scientist at CCDC, commented that "We are delighted to be able to provide CellCheckCSD as a free service to the crystallographic community. The convenience of running automated reduced cell checks will be of great benefit to both the non-experts and crystallography specialists using CrysAlisPro. This should noticeably improve the efficiency of many crystallographers around the world".


"We are extremely pleased to be working with the CCDC in order to provide such a valuable addition to CrysAlisPro," said Dr. Leigh Rees, Agilent General Manager, X-ray Diffraction. "Our software is constantly improving and we provide regular updates to our users, free of charge. CellCheckCSD is now available to all users of CrysAlisPro, and this added functionality will undoubtedly improve the effectiveness of Agilent X-ray diffractometer users across the globe."

CellCheckCSD can be downloaded free of charge from the CCDC website at  http://www.ccdc.cam.ac.uk/free_services/cellcheckcsd/

 

About Agilent Technologies Inc.

Agilent Technologies Inc. (NYSE: A) is the world's premier measurement company and a technology leader in chemical analysis, life sciences, electronics and communications. The company's 18,500 employees serve customers in more than 100 countries. Agilent had net revenues of $5.4 billion in fiscal 2010. Information about Agilent is available at www.agilent.com

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:

Agilent Technologies Inc.
Stu Matlow, Press Relations
Web: www.agilent.com/chem/xrd
Email: stuart_matlow@agilent.com
Phone: ++1 408 553 7191

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​