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[sdpd] Re: DDM program update 1.92

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      <p>&gt;1- suppose (but there is some heresy in the question, sorry, I will <br>
&gt;burn in hell for sure) that H (or other light) atoms are not &quot;seen&quot; <br>
&gt;at all, should the paper be never submitted ? Or can we submit a <br>
&gt;paper without them since the 1st Commandment is &quot;restrain you shall not use&quot;?<br>
<br>
A paper may be published without atoms at all. The lattice parameters and space group may be enough for some publications depending on the subject of research. <br>
<br>
&gt;2- what if the H (or other light) atoms are seen on a Fourier <br>
&gt;difference map but do not stay at positions corresponding to <br>
&gt;reasonable interatomic distances (well, I know that the dogma is that <br>
&gt;this cannot occur at all, but...).<br>
<br>
If you see peaks on a difference map, but the refinement displaces atoms from these positions, it means either that you see noise or that some features of the model (defects, preferred orientation etc.) are neglected and the light atoms compensate the model deficiency. If the model can't be improved then data with better resolution or/and counting statistics or/and a weighting scheme adjustment may help. <br>
The Martian substance Mg(ClO4)2(H2O)4 from [Acta Cryst. B (2010) 579] is a good example. Charge flipping and bond-restrained Rietveld resulted in a wrong space group and enormous Obs-Calc difference, but the H-atoms were &quot;located&quot; on the difference map and then fixed. Compare it with the unrestrained DDM refinement for the same dataset [DDM192\EXAMPLES\H-atoms\Mg(ClO4)2(H2O)4.ddm] where all nonhydrogen atoms are refined anisotropically and the H-positions and Biso are refined without restraints.<br>
<br>
&gt;3- what if the data/parameter ratio is so small that none of the <br>
&gt;interaomic distances appear to be reasonable (well, I am dead...) ?<br>
<br>
Want me to teach YOU how to increase the data/parameter and signal/noise ratio??????<br>
<br>
&gt;Can you clarify O Lord of the powder crystallographers ?<br>
<br>
For susceptive adepts, a bit smoother variant of my message:<br>
Don't restrain without dire need, strive to be free!<br>
<br>
P.S. but always be prepared to burn in hell<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>
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