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Re: [sdpd] Re: Restraints and so on

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      <p>On 14/09/2011 06:01, L_Solovyov wrote:<br>
&gt;  &gt;we can solve structures much more complex than those we can refine<br>
&gt;  &gt;without restraints.<br>
&gt;<br>
&gt; If a minimum of a cost function is found for a constrained structure<br>
&gt; model in direct space, but the unconstrained refinement is impossible,<br>
&gt; one does not have criteria (e.g. distances, angles, their e.s.u. etc.)<br>
&gt; to assert that the structure is determined or soled. For such cases a<br>
&gt; special term should be proposed instead of structure solution, say,<br>
&gt; structure optimization.<br>
<br>
Perhaps the term you are looking for is &quot;atomic resolution&quot;? The use of <br>
restraints and constraints is quite normal for disordered regions of <br>
very good quality single crystal structures. See, eg:<br>
<br>
<a href="http://shelx.uni-ac.gwdg.de/SHELX/tutorials/small-molecule-disorder/do-solv.htm";>http://shelx.uni-ac.gwdg.de/SHELX/tutorials/small-molecule-disorder/do-solv.htm</a><br>
<br>
You can also have some regions of the unit cell that are well ordered <br>
for diffraction and other parts that are a smeared out mess. If someone <br>
succeeds to untangle such a mess to get a chemically meaningful picture <br>
of what is happening, that seems to worth sharing regardless of whether <br>
it refines without restraints?<br>
<br>
For all powder structures I'm reminded of something Ake Kvick told me: <br>
&quot;crystals would grow bigger if there was not something wrong them&quot; :-)<br>
<br>
Best<br>
<br>
Jon<br>
<br>
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