Automating the single crystal x-ray diffraction experiment
Automating the single crystal x-ray diffraction experiment
Ever decreasing data collection times and an explosion in demand present us with the situation where an automated single crystal instrument is not only advantageous but essential.
With recent developments in software, instrumentation and robotics it has been possible to fully automate structure determination from mounted crystal to completed crystal structure. In Southampton we have developed a system that takes pre-mounted samples, loads them onto the diffractometer, assesses their diffraction quality, determines the unit cell, calculates and performs the data collection, carries out data reduction, and finally solves and refines the structure.
The data collection procedures are built around and adapted from the Collect suite of programs. The structure solution and refinement is based on the SHELX suite of programs and emulates the decision making processes of a human crystallographer.
Throughout the development of the system the emphasis has continually shifted as potential pitfalls were uncovered and then solved. These included crystal mounting, scan parameter calculation, collision security, space-group determination and atom typing .
Light, Mark
cf57314e-6856-491b-a8d2-2dffc452e161
Light, Mark
cf57314e-6856-491b-a8d2-2dffc452e161
Light, Mark
(2004)
Automating the single crystal x-ray diffraction experiment.
22nd European Crystallographic Meeting, Budapest, Hungary.
26 - 31 Aug 2004.
Record type:
Conference or Workshop Item
(Other)
Abstract
Ever decreasing data collection times and an explosion in demand present us with the situation where an automated single crystal instrument is not only advantageous but essential.
With recent developments in software, instrumentation and robotics it has been possible to fully automate structure determination from mounted crystal to completed crystal structure. In Southampton we have developed a system that takes pre-mounted samples, loads them onto the diffractometer, assesses their diffraction quality, determines the unit cell, calculates and performs the data collection, carries out data reduction, and finally solves and refines the structure.
The data collection procedures are built around and adapted from the Collect suite of programs. The structure solution and refinement is based on the SHELX suite of programs and emulates the decision making processes of a human crystallographer.
Throughout the development of the system the emphasis has continually shifted as potential pitfalls were uncovered and then solved. These included crystal mounting, scan parameter calculation, collision security, space-group determination and atom typing .
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BruNo_small.ppt
- Other
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e-pub ahead of print date: 31 August 2004
Venue - Dates:
22nd European Crystallographic Meeting, Budapest, Hungary, 2004-08-26 - 2004-08-31
Identifiers
Local EPrints ID: 390716
URI: http://eprints.soton.ac.uk/id/eprint/390716
PURE UUID: 47343a6e-d4a2-4111-8220-3d6bbce02b40
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Date deposited: 21 Apr 2016 14:38
Last modified: 15 Mar 2024 03:01
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