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[sdpd] Restraints and so on
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<p><br>
<br>
> >People are inclined to see what they want to see. Restraints <br>
> obscure the accuracy and validity of the refined parameters.<br>
><br>
>It is a double-edge sword:-) I got it.<br>
<br>
To be a powder diffractionist is more and more difficult, especially when<br>
the data/parameters ratio (d/p) becomes small. With d/p >20, this is<br>
generally comfortable though not ensuring always to locate so well the<br>
light atoms. With d/p < 3 this is dramatic. And between 3 and 20 this is<br>
very frequently problematic ;-). We face such problems because of<br>
the high performance of structure solution in direct space : we can solve<br>
structures much more complex than those we can refine without<br>
restraints. Approximate limits were proposed :<br>
<a href="http://www.cristal.org/iniref/aca97/t18.gif";>http://www.cristal.org/iniref/aca97/t18.gif</a><br>
<a href="http://www.cristal.org/iniref/aca97/aca97.html";>http://www.cristal.org/iniref/aca97/aca97.html</a><br>
<br>
If referees admitted arguments like "well, interatomic distances and<br>
angles look out of expected values, but this is powder diffraction you know,"<br>
then you would not have to use restraints, constraints, rigid body, if not<br>
quantum chemical optimization. But they do not admit the argument.<br>
If you wish, you may give the results with and without the restraints (etc),<br>
so that everybody is happy (well, sometimes, without restraints it may go<br>
completely crazy...). After all, many journals propose the storage<br>
for supplementary material.<br>
<br>
Best,<br>
<br>
Armel<br>
<br>
PS -<br>
d = number of reflections reduced by some overlaping weight depending<br>
on the FWHM<br>
p = number of independent atomic coordinates<br>
<br>
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