Collaboration between CCDC and PANalytical opens new possibilities for (metal)organic crystallographers

PR20170321 | 02 January 2018

PANalytical and the Cambridge Crystallographic Data Centre (CCDC) have agreed that users of the Cambridge Structural Database (CSD) can now utilize this database in PANalytical’s HighScore software suite for the analysis of powder diffractograms without additional costs. This new feature is the result of the close collaboration between the renowned Cambridge Crystallographic Data Centre and PANalytical, a leading supplier of analytical X-ray instrumentation and software.

The Cambridge Structural Database (CSD) is a highly curated and comprehensive resource that is essential to scientists around the world. Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing over 875,000 entries from X-ray and neutron diffraction analyses, this unique database of accurate 3D structures has become an essential resource to scientists around the world. 

The HighScore software offers X-ray diffraction data treatments, phase identifications, reporting and profile fits. The (semi-) automatic handling of many datasets by configurable batches and similarity analysis are distinguishing features. The CSD is the most recent reference database added to HighScore. The Plus option adds phase fits (Rietveld, Pawley, LeBail and more), standardless quantifications with crystal structures and scripting to the basic HighScore package. 

The main benefits for joint users of the CSD and HighScore (Plus) are:

  • Use of the CSD database for the identification of (mixtures of) organic materials, as sole data source or in combination with other databases
  • Direct availability of crystal structure information for identified phases, allowing subsequent structure refinement or quantitative analysis without the need of manually importing this data

These benefits are now available in the recent release of version 4.6 of the HighScore software suite. The combination of HighScore with the CSD database extends phase identifications, structure fits and applications to pharmaceutical, organic and metal-organic structures.