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Re: [sdpd] Re: Are restraints as good as observations ?

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      <p>&gt;At the end it is all wrong as we donâ??t refine individual electrons<br>
&gt;but <br>
restrained groups that are called â??atomsâ?? which are <br>
<br>
&gt;extrapolated with <br>
some average function calculated for free, <br>
<br>
&gt;unbounded atom.<br>
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.<br>
 <br>
<br>
*******************************************************<br>
Leonid A. Solovyov<br>
Institute of Chemistry and Chemical Technology<br>
660049, K. Marx 42, Krasnoyarsk, Russia<br>
<a href="http://sites.google.com/site/solovyovleonid";>http://sites.google.com/site/solovyovleonid</a><br>
*******************************************************<br>
<br>
________________________________<br>
 From: Peter Y. Zavalij &lt;<a href="mailto:pzavalij%40umd.edu";>pzavalij...@umd.edu</a>&gt;<br>
To: Leonid Solovyov &lt;<a href="mailto:l_solovyov%40yahoo.com";>l_solovyov...@yahoo.com</a>&gt;; &quot;<a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>&quot; &lt;<a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>&gt; <br>
Cc: &quot;<a href="mailto:rietveld_l%40ill.fr";>rietveld_l...@ill.fr</a>&quot; &lt;<a href="mailto:rietveld_l%40ill.fr";>rietveld_l...@ill.fr</a>&gt; <br>
Sent: Friday, August 2, 2013 6:59 AM<br>
Subject: RE: [sdpd] Re: Are restraints as good as observations ?<br>
 <br>
<br>
At the end it is all wrong as we donâ??t refine individual electrons but restrained groups that are called â??atomsâ?? which are extrapolated with some average function calculated for free, unbounded atom.<br>
 <br>
Peter Zavalij<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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