ABSORB : Absorption corrections

astar [a] spherical absorption A* values
tbar [a] spherical T values
diff [a] diffractometer description
orient [a] crystal orientation
orface [b] microscope orientation
facept [b] face described by three points
face [b] face described by \(\chi \), \(\phi \), and distance
faceom [b] face described by \(\chi \), \(\phi \), \(\omega \) and distance
faceml [b] face described by Miller indices anddistance
grid [c] Gaussian grid description

[a] Optional according to mode: diff and orient are mandatory for Gaussian and analytical corrections and are in fact order dependent (the diff line MUST precede the orient line for correct operation)

[b] Only one of the methods orface, facept, face or faceml may be used to specify the faces of the crystal.

[c] Used only for the Gaussian integration method.

ABSORB Option Code      
  absorption coefficient in mm \(^{-1} \) mu q   auto [a]
  absorption method gauss   Gaussian integration  
    analyt   analytical method  
    sphere   spherical crystal [b]  
    cylin   cylinder  
    tables   user tables  
  application of absorption napp   do not apply  
    irel   apply to \(I_{\rm{rel}}\)  
    f2rl   apply to \(F^{2}_{\rm{rel}}\)  
    frel   apply to \(F_{\rm{rel}}\)  
  store T on bdf ntbar   no  
    tbar   yes [b]  
  print reflection data print n print n hkl 99999
  limit reflections processed limit n process n hkl 99999
  dataset specification dset n dataset number 1
  precision scale factor [c] pscal q scale distance and μ  
  crystal plot view on file abs stereo   stereo view projection
  radius of crystal in mm rad q    

[a] Default is to calculate \(\mu \) from the cell contents on the bdf.

[b] If the sphere option is used, do not use the tbar option.

[c] This option is used to avoid rounding errors for small crystals.

astar [a] 1-19 values of A* corresponding to 0°,5°, 10°, ..., 90°  

[a] More than one astar line may be used.

tbar [a] 1-19 values of T corresponding to 0°, 5°, 10°, ..., 90°  

[a] More than one tbar line may be used.

diff [a] 1 sense of rotation of the2 \( \theta \) circle c clockwise  
      a anti-clockwise  
  2 sense of rotation of the \( \chi \) circle c clockwise  
      a anti-clockwise  
  3 sense of rotation of the \( \phi \) circle c clockwise  
      a anti-clockwise  
  4 sense of rotation of the \( \omega \) circle c clockwise  
      a anti-clockwise  
  5 sense of rotation of the \( \psi \) circle c clockwise  
      a anti-clockwise  
  6 value of \(\phi \) at \(\chi \) = 90 degrees     0
  7 minimum possible \(\omega \) (-180 < \(\omega \) < 180)     -48
  8 maximum possible \(\omega \) (-180 < \(\omega \) < 180)     58

[a] See the Diffractometer description in ABSORB for the method to be used in determining the sense of rotation for each diffractometer circle.

orient 1-3 hkl indices of first orienting reflection  
  4 angle χ of first orienting reflection [a]  
  5 angle φ of first orienting reflection  
  6-8 hkl indices of second orienting reflection  
  9 angle χ of second orienting reflection  
  10 angle φ of second orienting reflection  

[a] Angles in the bisecting mode. (For CAD see Ch. II of the CAD User's Manual.)

orface [a] 1-3 x, y, z coordinates of first point on orienting face  
  4-6 x, y, z coordinates of second point on orienting face  
  7-9 x, y, z coordinates of third point on orienting face  

[a] If the orface - facept method is used for entering face data, two orface lines must be used. The first contains the coordinates of three points on a plane parallel to the first orienting reflection given on the orient line. The second orface line contains the coordinates of three points on a plane parallel to the second orienting reflection given on the orient line.

facept 1-3 x, y, z coordinates of first point on bounding face  
  4-6 x, y, z coordinates of second point on bounding face  
  7-9 x, y, z coordinates of third point on bounding face  

face 1 \(\chi \) for bounding face (angles in the bisecting mode)  
  2 \(\phi \) for bounding face  
  3 distance to origin from bounding face in mm  

faceom 1 \(\chi \) for bounding face (angles in the bisectingmode)  
  2 \(\phi \) for bounding face  
  3 \(\omega \) for bounding face  
  4 distance to origin from bounding face in mm  

faceml 1-3 h, k, l indices of bounding face  
  4 distance to origin from bounding face in mm  

grid [a] 1-3 number of grid points in x, y, z directions     8
  4 method of exponentiation 0 library function  
      1 table look-up  

[a] The grid line is used only if the Gaussian method is selected. Only the intervals 6, 8, 10, 12, 14, 16, 24, or 32 are possible.


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