FC
:
Calculated structure factors
Authors: Syd Hall, Jim
Stewart, Richard Alden & Jim Holden
Contact: Syd
Hall,Crystallography Centre, University of Western Australia,
Nedlands 6907, Australia
FC calculates structure factors when refinement
of atomic parameters is not required.
The asymmetric set of atomic sites is entered from
the input archive bdf, and is used to generate
symmetrically related sites for all atoms in the unit cell.
The structure factor calculation is applied to these sites.
The coordinates of all sites in a cell may be listed by
entering the line "
reset psta 4"
prior to the FC line.
Overall isotropic, individual isotropic, individual
anisotropic, or mixed individual thermal displacement
parameters may be applied in FC. Dispersion factors and
isotropic extinction corrections may also be applied
provided prerequisite data is present on the input
bdf.
If requested FC will calculate, and store on the bdf,
the Sim (1960) weight.
 where
In this example, structure factors are calculated
using all atoms in the bdf. Dispersion corrections will be
applied. All reflections for which F(rel) and F(cal) differ
by more than 7.5 will be listed. In addition, for this
calculation, the F relative scale factor is to be set to
1.013 for scale group 1. When the updated bdf is written it
will include F(cal), the estimated phase and the
contributions to A and B from dispersion.
-
Henry, Norman and Lonsdale, Kathleen, 1965.
Eds.
International Tables for X-Ray
Crystallography Vol. I. Birmingham,
England: Kynoch Press.
-
Sim, G.A. (1960)
Acta Cryst.
13, 511.
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