Intensity Data / Scaling

The intensity data are in file code.HKL.


The observations can be either the structure factor moduli F or the squared moduli F2 using the keyword IHKL. A reflection is observed if Fo > FACDF·σ(Fo) (or Fo2 > 2·FACDF· σ(Fo2). The variable DSMIN is the minimum d-spacing of the input data set.


The relation between the quasi-normalised structure factor E, the scaling factor (SK) and the overall thermal vibration coefficient (BO) is given by the next equation:


E(h) = [Fobs(h)/SK] · exp[BO ·sin2(θh /λ)] / sqrt[Σfjh 2]


keywords


IPOW

IHKL

FACDF

ISK

IBO

SK

BO

IFFORM

NSHELL


All these keywords are showed in the XLENSG program in the respective dialog when the user select the button and the the program show the next dialog



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