FC : Calculated structure factors

scale \(F_{{\rm rel}}\) scale factor
maxhkl maximum and minimum h, k, l and sin \(\theta \) / \(\lambda \)
select [a] select a subset of atoms in the bdf for \(F_{{\rm cal}}\)
omit [a] omit a subset of atoms in the bdf for \(F_{{\rm cal}}\)
archiv direct addition or deletion of items in logical record lrrefl:

[a] Either select lines may be used, or omit lines, but not both.

FC [a] Option Code Arg   Def
  temperature factor mix   mixed iso and aniso  
    iso   isotropic U only  
    ani   anisotropic Uij only  
    ove   overall isotropic, all atoms  
  anom. dispersion dis   apply dispersion terms  
    nod   do not apply dispersion  
  extinction correction noex   do not apply extinction  
    ext   apply extinction correction  
  sin/cos function nos   calculate from library routine  
    sct   use prestored table look-up  
  dataset number dset n use dataset n on bdf 1
  reflection control nlis   produce no hkl listing  
    lis s list hkl with \(F_{{\rm obs}}\) - \(F_{{\rm cal}}\) > s 0
    nrej   treat all reflections  
    rej t reject hkl if rcode >= t 2
  output Sim weight sim   weight stored as 1910 on  

[a] : Coordinates will be listed if reset psta 4 line is entered before FC line.

scale 1 \(F_{{\rm rel}}\) scale factor  
  2 scale group 1

maxhkl 1-3 max |h|, |k|, |l|  
  4 min sin \(\theta \) / \(\lambda \) 0
  5 max sin \(\theta \) / \(\lambda \) 2

select 1- atom labels of atoms to be selected [a]  

[a] Any number of atom names may be supplied; those given will be included in the FC calculation. If no select or omit lines are used, all atoms in the bdf will be used in the calculation.

omit 1- atom labels of atoms to be omitted  

archiv 1- ID numbers of reflection data to be added or deleted on the bdf [a]  

[a] By default, \(F_{{\rm cal}}\) and the estimated phase are added to lrrefl: , thus updating any previous values of \(F_{{\rm cal}}\) and phase that may have been on the file. Also by default, all information from previous calculations related to \(F_{{\rm cal}}\) for the dataset under consideration is deleted. Specifically, the following items are deleted if they are on the input data file; A(total), B(total), A(dispersion), B(dispersion), and A and B excluding any extinction correction. This option is used only in special cases.

Positive ID numbers signal additions to the file and negative ID numbers signal deletions. The allowed values for the ID numbers and their meanings may be found in the lrrefl: section of the Reference Manual.


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