Diagnosis and Treatment of Problem Structures:
A Bruker Workshop on Single Crystal X-Ray Diffraction

May 30, 2008
Chemistry Department
University of Tennessee
Knoxville, TN

This meeting focuses on the scientific resources of four ORNL user facilities funded by the DOE Office of Basic Energy Sciences.

  Bruker - UT Workshop
Who Should Attend?

The Workshop is directed to the newcomer as well as the experienced user of a Bruker Apex / Apex-II system and SHELX software. It will concentrate on hard to solve and/or refine problem structures. We envision it to be equally useful for undergraduate / graduate students and active / senior researchers.


Single crystal X-ray structure analysis has developed into a "black box magic" for the regular, well behaved single crystal sample. Nevertheless, there is a certain percentage of problem structures any researcher engaging in crystal structure solution and refinement will have stashed away in the drawer to be tackled in a future session with improved software. This workshop is such an opportunity for the Apex / Apex-II system user. Various aspects to successfully conduct a structure analysis will be highlighted. Charles Campana from Bruker AXS will introduce software improvements and showcase applications. Victor Young from the University of Minnesota will concentrate on hard to decipher twins, merohedral twinning and the intricacies to identify and refine this type of structural twinning. Peter Mueller from MIT will bring into focus the problems disorder in a molecular structure can pose. All lecturers will be available in the afternoon practical session to offer guidance for problem structures. Bring your own problem structure with you to the workshop and work on it getting real time expert advice.

The workshop will be arranged in two parts:

  • A morning theory session starting with a short overview over the current state of the art single crystal diffraction technique, followed by an overview on unusual structures and problems that arise.
  • The afternoon will be a hands-on session. All participants are encouraged to bring their own problem structures, employ methods highlighted in the morning session, and enjoy help from the experts.

Please join us and listen to the specialists on single crystal X-ray diffraction structure analysis using the SHELX package and related programs. We will hear about updates and improvements of the software and how to get the best results using them.

Christina Hoffmann, Ph.D., Chair
P.O. Box 2008; MS 6475
Oak Ridge, TN 37831-6475
(865) 576 - 5127
(865) 576 - 7539 (fax)

Ziling (Ben) Xue, Ph.D., Chair
Paul and Wilma Ziegler Professor
Department of Chemistry
The University of Tennessee
Knoxville, TN 37996
(865) 974-3443
(865) 974-3454 (fax)


Introduction to theory and analysis of single crystal diffraction data

  • Provide theory background on twinned and disordered structure analysis
  • Learn capabilities of new and improved software for diagnosis, solution, refinement
  • Receive hands-on tutoring
Scheduled Agenda

The Agenda, as of May 1, is available in PDF format.

Workshop Materials
Other materials: (right click to save)

Confirmed Speakers

Charles Campana, Bruker AXS, Madison, WI
Peter Mueller, Massachusetts Institute of Technology, Boston, MA
Victor Young, University of Minnesota, MN

Important Dates

April 30, 2008: Registration for hands-on session ends
May 23, 2008: Registration ends
May 30, 2008: Workshop at UT


Registration is required to attend the workshop including the hands-on session. Please fill your name, affiliation, email address, phone number in the online registration form by April 30 for the practical / hands-on session. The hands-on session is limited to 20 participants.

Please bring your own laptop computer.

Location — Directions and Map

The University of Tennessee Department of Chemistry is conveniently located in walking distance from the Knoxville Convention Center and the adjacent hotels. Maps of downtown Knoxville and the UT Campus are available. The Workshop will be held at 334 Buehler Hall on the UTK campus.

Organizing and Local Committee Contacts

Charles Campana, Bruker AXS
Ziling (Ben) Xue, UT Knoxville
Christina Hoffmann, ORNL

Relevant Information
Local Information — Weather and Attractions

May and June are comfortable in East Tennessee. A beautiful summer is anticipated. The average high is 74F and the low is 64F. Weather conditions for Knoxville, TN are available.

Knoxville, TN is on Eastern Daylight Time (EDT), four hours earlier than Greenwich Mean Time. Several websites have detailed information on attractions in Knoxville, TN and the surrounding area, including:

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  Information Contact : Allen E. Ekkebus - ekkebusae@sns.gov