ACA 2005 one day powder diffraction software Workshop - Saturday 28th May 2005

L. Cranswick lzc at
Sun Mar 20 22:56:03 EST 2005

A repeat announcement to the one sent out October last year, but also
including information on how synchrotron data can be obtained on your
problem materials prior to the workshop.

ACA 2005 one day powder diffraction software Workshop - Saturday 28th
May 2005

Thanks to sponsorship from the International Centre of Diffraction Data
(ICDD - and Canadian Institute for Neutron
Scattering (CINS -, and under the auspices of the
ACA Powder SIG, there will be a one day software workshop on Structure
Solution and Refinement of difficult structures using powder diffraction
just prior to the American Crystallographic Association (ACA) 2005
meeting: Saturday 28th May 2005; Walt Disney World Swan and Dolphin
Hotel, Disney World, Orlando, Florida, USA (immediately prior to the ACA
2005 conference which is being held at the same venue)

ACA 2005 webpage:


Obtaining High Resolution Synchrotron X-ray Diffraction Data Prior to
the Workshop

If you are having trouble indexing or solving the structure and only
have standard laboratory X-ray diffraction data, consider contacting
Peter Stephens at the Brookhaven Laboratory to obtain high resolution
synchrotron data prior to the workshop. This data can then be worked on
with the various speakers during the workshop.

Peter W. Stephens,
Department of Physics & Astronomy, State University of New York
Stony Brook, New York, USA
E-mail: peter.stephens at


Talks and speakers follows:

Powder indexing of difficult cells using the indexing options within
  Peter W. Stephens

Indexing proteins using Crysfire and McMaille, and solving proteins
using PSSP
  Robert Von Dreele

Data processing in preparation for PDF analysis using PDFgetX2
  Simon Billinge

Solving Hydride Structures with Fox
  Radovan Cerny

Solving magnetic structures where there might not be a unique solution
using Fullprof
  Juan Rodriguez-Carvajal

Solving organics and organometallics using Powdersolve
  Jim Kaduk

Solving complex inorganic and framework structures using Fox
  Radovan Cerny

Solving pharmaceutical compounds and other organics using DASH
  Kenneth Shankland

Refining large organics using Topas
  Nattamai Bhuvanesh

Refining organics and organometallics in GSAS
  Jim Kaduk

Restrained refinement using Reflex
  Peter Zavalij

Refinement of disordered structures involving Pair Distribution
Functions data using Discuss
  Thomas Proffen

Refining large inorganics using Topas
  Arnt Kern

Using combined X-ray/Neutron data and restrained refinement of large
inorganics in GSAS
  Lachlan Cranswick

Author's recommendations for setup of Fullprof for magnetic structure
  Juan Rodriguez-Carvajal

Refining proteins using GSAS
  Robert Von Dreele,


More details (including intended timetable and agenda) are available
from the workshop website:

Any workshop queries can be sent to myself and/or Nattamai Bhuvanesh
(nbhuv at


Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
E-mail / courriel: lachlan at   Home Tel: (613) 584-4226
Mobile/Cell: 613 401 3433   WWW:
        P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

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