>At the end it is all wrong as we don’t refine individual electrons
>but
restrained groups that are called “atoms” which are
>extrapolated with
some average function calculated for free,
>unbounded atom.
If you mean the scattering curves - they are not restrained, but rigidly
constrained and these constraints are definitely and equally specified in all
crystallographic programs, which allows comparing the refinement results and
making reliable conclusions. In exceptional cases the scattering curves may as
well be refined if the data permit.
*******************************************************
Leonid A. Solovyov
Institute of Chemistry and Chemical Technology
660049, K. Marx 42, Krasnoyarsk, Russia
http://sites.google.com/site/solovyovleonid
*******************************************************
________________________________
From: Peter Y. Zavalij <pzava...@umd.edu>
To: Leonid Solovyov <l_solov...@yahoo.com>; "s...@yahoogroups.com"
<s...@yahoogroups.com>
Cc: "rietveld_l@ill.fr" <rietveld_l@ill.fr>
Sent: Friday, August 2, 2013 6:59 AM
Subject: RE: [sdpd] Re: Are restraints as good as observations ?
At the end it is all wrong as we don’t refine individual electrons but
restrained groups that are called “atoms” which are extrapolated with some
average function calculated for free, unbounded atom.
Peter Zavalij
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