Workshop Topics and Timeslots
Powder Diffraction - Morning
- Workshop Introduction: (9:00am to 9:10am) - Lachlan Cranswick,
NRC Neutron Program, Chalk River, Ontario, Canada.
- Powder Session 1a: (9:10am to 9:30am) - Phase Identification and Search Match tricks using the ICDD CD-ROM -
Brian O'Connor,
Head of School of Physical Sciences, Curtin University of Technology, Perth, Western Australia, Australia
[Brian O'Connor workshop notes on the search-matching using the ICDD as a zipped Powerpoint PPT file] |
[Brian O'Connor workshop notes on the search-matching using the ICDD as a Acrobat PDF file]
- Powder Session 1b: (9:30am to 9:50am) - Powder
Indexing of large volume cells (including protein data) using Crysfire -
Robin Shirley, University of Surrey, Guildford, UK
[Robin Shirley's workshop notes on Crysfire as a zipped Powerpoint PPT file] |
[Robin Shirley's workshop notes on Crysfire as a Acrobat PDF file]
- Powder Session 1c: (9:50am to 10:10am) - "Limits of powder indexing of impure samples
using whole profile methods" -
McMaille powder indexing software -
Armel Le Bail,
Laboratoire des Fluorures - CNRS ESA 6010, Universite du Maine, Faculte des Sciences, Le Mans, France
[Armel Le Bail's workshop notes on McMaille as a zipped Powerpoint PPT file] |
[Armel Le Bail's workshop notes on McMaille as a Acrobat PDF file]
(Morning tea/coffee: 10:10am to 10:40am)
- Powder Session 2a: (10:40am to 11:00am) - "Structure Solution using Direct methods" -
EXPO Structure Solution Software - demonstrated by
Martin Attfield,
UMIST Centre for Microporous Materials, Department of Chemistry, UMIST, Manchester, UK
[Martin Attfield's workshop notes on EXPO as a zipped Powerpoint PPT file] |
[Martin Attfield's workshop notes on EXPO as a Acrobat PDF file]
- Powder Session 2b: (11:00am to 11:20am) - Structure Solution using real space methods and the FOX software -
Vincent Favre-Nicolin - DRFMC/SP2M/Nano-structures et Rayonnement Synchrotron, CEA Grenoble, France
[Vincent Favre-Nicolin's workshop notes on FOX as a zipped Open Office file] |
[Vincent Favre-Nicolin's workshop notes on FOX as a Acrobat PDF file]
- Powder Session 2c: (11:20am to 11:40am) - Rietveld refinement of complex inorganic materials using Fullprof -
Juan Rodriguez-Carvajal -
Laboratoire Leon Brillouin (CEA-CNRS) and
Service de Physique Statistique, Magnetisme et Supracondutivite Magnetisme et Diffraction Neutronique (CEA/DSM/DRFMC/SPSMS/MDN)
[Juan Rodriguez-Carvajal's workshop notes on "Rietveld refinement of complex
inorganic materials using Fullprof" (Extended version in tutorial form) as a PDF file] |
[Some example files from the tutorial]
- Powder Session 2d: (11:40am to 12:00 midday) - Rietveld
Structure Refinement of protein powder diffraction data using GSAS
[CCP14 GSAS Resources] -
Jon Wright - ESRF, Grenoble, France.
[Jon Wright's workshop notes on refining proteins using GSAS as a zipped Powerpoint PPT file] |
[Jon Wright's workshop notes on refining proteins using GSAS as a Acrobat PDF file]
(Lunch: 12:00 midday to 1:30pm)
Single Crystal - Afternoon
- Single Crystal 3a: (1:30pm to 1:50pm) - Using CCDs for visually finding tricky cells,
supercells and incommensurate cells - "Precession Wallpaper or how to treat hexagonal structures with an incommensurate vector"
(Refer: Twin analysis using combined Phi-Chi scans and
Using the Nonius KappaCCD for twin analysis) -
Rob W. W. Hooft -
Bruker Nonius BV, Delft, The Netherlands.
[Rob Hooft's workshop notes on Dirax as a zipped Open Office file] |
[Rob Hooft's workshop notes on Dirax as a Acrobat PDF file]
- Single Crystal 3b: (1:50pm to 2:10pm) - Advanced absorption correction options using
Platon and
Euhedral -
Martin Lutz,
Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands
[Martin Lutz's workshop notes on Euhedral as a Acrobat PDF file]
- Single Crystal 3c: (2:10pm to 2:30pm) - Data processing of Bruker and Nonius CCD data using the WinGX Single Crystal suite, incorporating Sortav -
Louis Farrugia -
Department of Chemistry, University of Glasgow, Scotland.
[Louis Farrugia's workshop notes on WinGX as a zipped Powerpoint PPT file] |
[Louis Farrugia's workshop notes on WinGX as a Acrobat PDF file]
- Single Crystal 3d: (2:30pm to 2:50pm) - Structure Solution:
Sir2002 - solving difficult structures - demonstrated by
Lachlan Cranswick,
National Research Council, Chalk River, Ontario, Canada
[Lachlan Cranswick's workshop notes on Sir2002 as a zipped Powerpoint PPT file] |
[Lachlan Cranswick's workshop notes on Sir2002 as a Acrobat PDF file]
(Afternoon tea/coffee: 2:50pm to 3:30pm)
- Single Crystal 4a: (3:30pm to 3:50pm) - Structure Solution:
Dirdif - fragment searching to easily solve structures that direct methods won't -
Bob Gould,
Structural Biochemistry Unit ICMB, University of Edinburgh, Scotland.
[Bob Gould's workshop notes on Dirdif as a zipped Powerpoint PPT file] |
[Bob Gould's workshop notes on Dirdif as a Acrobat PDF file]
- Single Crystal 4b: (3:50pm to 4:10pm) - Refinement on weak/problematic small molecule data
using Shelxl97 -
Alexander Blake,
School of Chemistry, University of Nottingham, UK
[Alexander Blake's workshop notes on Shelxl97 as a zipped Powerpoint PPT file] |
[Alexander Blake's workshop notes on Shelxl97 as a Acrobat PDF file]
- Single Crystal 4c: (4:10pm to 4:30pm) - Is the local geometry sensible?:
Crystals to CCDC Mogul geometry validation -
David Watkin,
Chemical Crystallography, Oxford University, UK
[David Watkin's workshop notes on Crystals as a zipped Powerpoint PPT file] |
[David Watkin's workshop notes on Crystals as a Acrobat PDF file]
- Single Crystal 4d: (4:30pm to 4:50pm) - Is the structure kosher?: -
non-trivial applications of Platon, Addsym and intra/inter-molecular validation -
Ton Spek,
Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands
- Closing Up: (4:50pm to 5:00pm)
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