Crystallography for Chemists

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Crystallography for Chemists

• A Two-Day Short-Course
• Charles Campana Ph.D.
• Bruker-AXS
• Katherine Kantardjieff, Ph.D.
• CSU Fullerton/CMolS

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Overview

• History of CMolS
• Evolution of shortcourse
• Objectives
• Content
• Summary of experiences
• Dissemination of materials and practices

• Transfer of educational practices and research
  projects into undergraduate curriculum
• Future directions
• Acknowledgements

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• In chemistry, biology and materials science -
  anywhere atomic structure is the key to
  understanding and controlling chemical and
  physical properties - crystallographers are
  making fundamental discoveries and exciting
  advances.
• For undergraduates, the best preparation is a
  broad background in several scientific areas, as
  well as experience using and programming
  computers.
• A good undergraduate laboratory experience is
  extremely valuable, in courses, summer employment
  in industry or academia. Faculty and students
  must be able to understand the complex problems
  of structure analysis.
• Short courses, (one-to-five day) in-person
  seminars, help chemical scientists and
  technicians keep current in today's competitive
  marketplace.

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Objectives

• Provide an easy-to-understand introduction to the
  use of single-crystal x-ray diffraction as an
  analytical tool.
• Intended for chemists, biochemists, materials
  scientists and technicians with little or no
  background in x-ray crystallography.

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Presentation

• Introductory topics on fundamentals of
  diffraction, crystal systems, space groups,
  crystallographic terms and symbols in multimedia
  format.
• Classroom equipped with up to 20 individual
  workstations coupled to a master console.
• Laboratory includes hand-on experience with
  sample selection and mounting, as well as
  operation of an x-ray diffractometer system to
  collect a complete data set.
• Laboratory equipped with microscopes and other
  crystal mounting apparatus and commercial
  CCD-based x-ray diffractometer system.

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Crystal structure analysis

• Introduction and theory
• Sample preparation and selection
• Mounting samples
• Assessment of diffraction pattern
• Data collection strategy
• Data collection
• Crystallization

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Crystal structure analysis

• Each student processes the experimental data
  collected during the course and/or one of several
  previously collected data sets.
• Direct Methods or Patterson Methods
• SHELXTL (XS, XSHELL, XL)
• Publication
• CIF
• PDB

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Supplemental topics discussed

• Crystallographic databases
• Crystallographic error analysis
• Crystal growth
• Cryocrystallography
• Macromolecular crystallography
• Problem structures
• Powder diffraction

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Software and hardware

• Pentium workstations
• WindowsNT?/WebCT?
• SMART?
• SHELXTL?
• pcANYWHERE?

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Future plans...

• Annual summer/winter recess workshop for CSU
  faculty
• Remote access upgrade using Citrix Metaframe?
• Web-based tutorials and courses
• Resource for ADSC

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Acknowledgements

• National Science Foundation
• W.M. Keck Foundation
• California State University Program for Education
  and Research in Biotechnology (CSUPERB)
• Camille and Henry Dreyfus Foundation
• Bruker Analytical X-ray Systems
• Hampton Research