Developed exclusively for Agilent by the authors of OLEX2 and in collaboration with the Computational Crystallography Toolbox (CCTBX) initiative, AutoChem provides automated, intelligent real-time structure solution and refinement during data collection.
Details
Developed exclusively for Agilent by the authors of OLEX2 and in collaboration with the Computational Crystallography Toolbox (CCTBX) initiative, AutoChem provides automated, intelligent real-time structure solution and refinement during data collection. This optional module plugs into the main CrysAlisPro software and runs continuously throughout data collection, providing you with structure solutions that are refined in real time. And for the really challenging crystals? Users can intervene and use a comprehensive range of structure-solving tools.
Features:
Features:
- Fully automated real-time structure solution, refinement and report generation
- Full user interaction and intervention possible at any time
- Seamless integration with CrysAlisPro data collection software
- Developed using >2800 structures
- Intelligent selection of best method for structure solution (e.g. Patterson, direct methods, charge flipping, etc.)
- Fast and powerful SMTBX-based refinement approach as standard, but with options for SHELX (license permitting)
- Majority of routine tested structures completed in under 15 seconds
- Complete with full version of OLEX2 for more specialist review and control of structure solutions as well as comprehensive and simple reporting features
