Integrated data analysis tools: Sophisticated data analysis tools are now available within Mercury in order to provide statistical, charting and plotting options alongside three- dimensional structural visualization and analysis. This integration enables powerful visualisation and analysis of ConQuest substructure searches where geometric parameters (e.g. bond lengths, angles, torsions etc) have been defined in the query. This functionality replaces that previously provided in Vista. In addition, the new software includes a range of advanced features focused towards structural analysis including principal component analysis, cone-angle correction in hydrogen-bond analyses and the ability to deal with topological symmetry within molecular search fragments.
Structure solution from powder diffraction data: The 2012 CSDS release includes DASH‡, the popular and versatile package for solving crystal structures from powder diffraction data. DASH has been used successfully to solve a diverse range of structures including pharmaceutical compounds, salts, solvates, semiconductors and explosives. DASH is also routinely applied to the solution of both organometallic and inorganic crystal structures. The inclusion of DASH as part of the CSDS provides additional benefits including direct links with Mogul for the automatic assessment and use of torsional restraints during structure solution, and the ability to view and compare solutions using the Mercury visualiser.
For a complete list of new features, improvements and bug fixes, please refer to the full Release and Installation Notes provided online at: http://www.ccdc.cam.ac.uk/support/documentation/#csds
* Available to unlimited CSDS licence holders
† Available as part of the CSD Solid Form Suite at no additional cost to academic CSDS subscribers
‡ Available at no additional cost to academic CSDS subscribers
