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Re: F(000)

  • To: Multiple recipients of list <coredmg@iucr.org>
  • Subject: Re: F(000)
  • From: "George M. Sheldrick" <gsheldr@shelx.uni-ac.gwdg.de>
  • Date: Tue, 3 Mar 1998 19:30:19 GMT
Howard Flack wrote:
> 
> >
> > The .fcf reflection data file written by SHELX-97 includes F(000) (as
> > the integer number of electrons) and certain other items
> 
>   Is the F(000) you include the one that corresponds to the "observed"
> structure amplitudes or to the model "calculated" ones? Or do you assume
> they are always equal? Or rather how do you arrange things for the
> Fourier synthesis if the F(000) or number of electrons in the model is
> not the same as the number you know or expect in the unit cell? It seems
> to me that two F(000)'s are needed but you only explicitly mention one of
> them.
> 
> --

The F(000) output by SHELXL is always the 'calculated' one based on the
given unit-cell contents.  We have never been in the fortunate position
of being able to measure F(000).

George

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