Darmstadt High-Pressure Crystallography Workshop
Single-crystal diffraction provides the most accurate structural data on the compression of crystalline solids. The methods for high-pressure diffraction developed over the last 3 decades are mature and easy to use in both the laboratory and at synchrotron sources, but are not well known throughout the crystallographic community. In summer 2008 a group of high-pressure crystallographers from Europe and the USA met in Padova (Italy) to discuss how to promote high-pressure single-crystal methods. On the occasion of a second meeting a year later in Copenhagen (Denmark) we agreed to meet on a regular basis and decided to offer a first workshop open to everybody in association with the 26th European Crystallography Meeting held in Darmstadt, Germany (September 3-4, 2010).
The workshop, hosted on the campus of TU Darmstadt and organised by R. Miletich, A. Grzechnik and H. Ehrenberg, attracted 50 participants from all over the world for a very full 2 days of lectures and demonstrations.
We would like to acknowledge the generous support of Agilent Technologies (former Oxford Diffraction), Stoe & Cie GmbH, Incoatec GmbH and Scimed GmbH that allowed us to offer travel grants to some student participants, and to cover catering costs.
High Resolution version of picture for download.
Programme of Workshop
Introduction to Workshop. Provides an overview of the topics covered in the workshop, and a workflow for high-pressure single-crystal diffraction data collection, data reduction, and refinement
Data Collection Methods.
An overview of Data Collection and Integration software.
Data Collection and Integration for Oxford Diffraction CCD Instruments.
Data Collection and Integration for Bruker CCD Instruments.
Data Collection and Integration for Stoe area detector Instruments.
Data Processing with the XDS software.
Integration for point detectors.
Absorption corrections.
Full guide to data reduction and refinement.
High-pressure entries for cif's.
Report on the Workshop.
Cif reader, with example, in a zip file. Version of 30 September 2010. The version distributed at the workshop had a bug that caused it to crash in 'list angles'. That is fixed. Please download and use this version instead, and report bugs with the log file to Ross Angel. Thanks!
The workshop, hosted on the campus of TU Darmstadt and organised by R. Miletich, A. Grzechnik and H. Ehrenberg, attracted 50 participants from all over the world for a very full 2 days of lectures and demonstrations.
We would like to acknowledge the generous support of Agilent Technologies (former Oxford Diffraction), Stoe & Cie GmbH, Incoatec GmbH and Scimed GmbH that allowed us to offer travel grants to some student participants, and to cover catering costs.
Presentations for download
Programme of Workshop
Day 1 Morning
Introduction to Workshop. Provides an overview of the topics covered in the workshop, and a workflow for high-pressure single-crystal diffraction data collection, data reduction, and refinement
Data Collection Methods.
Day 1 Afternoon: Software Fayre
An overview of Data Collection and Integration software.
Data Collection and Integration for Oxford Diffraction CCD Instruments.
Data Collection and Integration for Bruker CCD Instruments.
Data Collection and Integration for Stoe area detector Instruments.
Data Processing with the XDS software.
Integration for point detectors.
Day 2
Absorption corrections.
Full guide to data reduction and refinement.
High-pressure entries for cif's.
Other Documents
Report on the Workshop.
Cif reader, with example, in a zip file. Version of 30 September 2010. The version distributed at the workshop had a bug that caused it to crash in 'list angles'. That is fixed. Please download and use this version instead, and report bugs with the log file to Ross Angel. Thanks!