X-Ray Structure Determination, 2ed : A Practical Guide

Author : George H. Stout, Lyle H. Jensen
ISBN 13 : 9788126561773
ISBN 10 : 8126561777
Pages : 472
Type : Hardbound

X-Ray Structure Determination, 2ed: A Practical Guide


Closely follows an actual structural determination. After some introductory material on the nature of x-rays, the diffraction process and the internal geometry of crystals, the selection and preparation of a crystal are considered. Techniques of measuring raw x-ray data are covered, plus their reduction into a useable form. The second part discusses both traditional and novel methods of solving the ``phase'' problem, the principal difficulty in x-ray structure determination. The third part considers how to extract the most information from the data and how to evaluate its reliability. Finally, there is a discussion of sources of error in practice and interpretation.


Preliminary Stages.

  • X-Rays.
  • Diffraction of X-Rays.
  • Crystals, Symmetry and Space Groups.
  • Crystals and Their Properties.
  • Geometric Data Collection.
  • Intensity Data Collection.
  • Data Reduction.
  • Theory of Structure Factors and Fourier Syntheses.
  • Calculation of Structure Factors and Fourier Syntheses.


The Phase Problem.

  • The Phase Problem.
  • Direct Methods.
  • Patterson Methods.
  • Heavy Atom Methods.
  • Search Methods.
  • Completing the Structure.

Refinement and Results.

  • Refinement of Crystal Structures.
  • Random and Systematic Errors.
  • Derived Results.
  • Ambiguities and Uncertainties.