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Some Comments on Rint. For a good crystal Rint is < 10% For even a bad crystal Rint<20% For a good crystal the % of data removed is <1.5% For a bad crystal <8%. Very Large Values. Sometime get very large values for both Rint and % removed.

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some comments on rint
Some Comments on Rint
  • For a good crystal Rint is < 10%
  • For even a bad crystal Rint<20%
  • For a good crystal the % of data removed is <1.5%
  • For a bad crystal <8%
very large values
Very Large Values
  • Sometime get very large values for both Rint and % removed.
  • This always means you are in the wrong crystal class
  • Example monoclinic with beta = 90
  • Tetragonal that is orthorhombic
data reduction
Data Reduction
  • The data measured is inensity
  • It needs to be converted to Fobs or Fobs2
  • There are two corrections.
  • Polarization –because x-ray beam is not polarized and diffraction is not in plane of polarization =(1+cos22q)/2
  • Lorenz Factor is a function of the instrument type and setup
  • |F|=(I/Lp)1/2
what have we done so far
What have we done so far?
  • Found and mounted a crystal
  • Checked its quality
  • Determined the unit cell
  • Collect a set of frame data
  • Integrated the frames
  • Scaled the frames—combined equivalent reflections
  • Reduced the data
  • Formatted the data
what is next for the data
What is next for the data
  • Correct for absorption if needed
  • Integrated absorption correction
  • Empirical absorption correction
  • A “fudge” correction later
  • If we are going to do a correction a file containing direction cosines on unaveraged data is required
  • Correct for decay if needed