[IUCr Home Page] [CIF Home Page]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: F(000)



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


[Send comment to list secretary]
[Reply to list (subscribers only)]


Copyright © International Union of Crystallography

IUCr Webmaster