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Re: F(000)

  • To: Multiple recipients of list <coredmg@iucr.org>
  • Subject: Re: F(000)
  • From: Howard Flack <Howard.Flack@cryst.unige.ch>
  • Date: Mon, 2 Mar 1998 14:38:54 GMT
> 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

Howard Flack        http://www.unige.ch/crystal/ahdf/Howard.Flack.html
Laboratoire de Cristallographie               Phone:(+41 22) 702 62 49
24 quai Ernest-Ansermet             mailto:Howard.Flack@cryst.unige.ch
CH-1211 Geneva 4, Switzerland                   Fax:(+41 22) 781 21 92

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