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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