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Re: [sdpd] Re: Are restraints as good as observations ?
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<p>>All Rietvelders (included me) are certainly trying<br>
> a completely free refinement before to decide or<br>
> not to use selected restraints. <br>
<br>
About "All" I certainly doubt.<br>
<br>
>Am I especially scrutinized? I feel more and more<br>
>uncomfortable about such verifications of everything I do:<br>
<br>
I believe that one should be happy about such an interest to his works ;-)<br>
<br>
>Leonid, I suggest you to try K4P2O7 - synchrotron data...<br>
<br>
If you send me the data I may try.<br>
<br>
Regarding the fears, the colleagues etc.: geometric and other parameters can not be regarded as wrong or right irrespectively of their uncertainties. If distances deviate from their expectations or DFTized values within 3 e.s.u. they are not wrong - they are REAL (if e.s.u. are real).<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: Armel Le Bail <<a href="mailto:xtal%40noos.fr">xtal...@noos.fr</a>><br>
To: <a href="mailto:rietveld_l%40ill.fr">rietveld_l...@ill.fr</a> <br>
Cc: <a href="mailto:sdpd%40yahoogroups.com">sdpd...@yahoogroups.com</a> <br>
Sent: Wednesday, July 31, 2013 11:48 PM<br>
Subject: Re: [sdpd] Re: Are restraints as good as observations ?<br>
<br>
<br>
>The problem of having jammed<br>
the wrong molecule<br>
>> into a unit cell can be identified by restraints which<br>
>> are violated. With rigid bodies it is more difficult to<br>
>> find out what the data are trying to tell you. Is this <br>
>>wrong molecule issue the problem you fear?<br>
><br>
>I prefer resolving such problems by unrestrained refinement with minimal<br>
rigid constraints on unambiguous parts which can't be<br>
refined.<br>
All Rietvelders (included me) are certainly trying a completely free<br>
refinement before to decide or not to use selected restraints. I tried,<br>
and finally preferred to use some soft restraints (the fear of being<br>
DFTized because of some interatomic distances obviously out of their<br>
usual range). Some of my old SDPDs without restraints were DFTized, the<br>
DFTizers were claiming that powder results are good for some dustbin...<br>
Now I am guilty according to Leonid (guilty to not use DDM working so<br>
much better than Fullprof in such cases; dur to the so clever background<br>
treatment)... But the paper was accepted ;-). A few days after I received<br>
a DFTization... Am I especially scrutinized ? I feel more and more<br>
uncomfortable about such verifications of everything I do (Leonid, I<br>
suggest you to try K4P2O7 - synchrotron data, space group P61 - for which<br>
I had to put distance restraints on the three P2O7 independent groups -<br>
Powder Diffraction, 28, 2-12, 2013) !<br>
<br>
Are all my results so bad ? Below is the COMPSTRU Bilbao software output<br>
of the comparison of the calcium glycinate trihydrate as published in<br>
Acta C and as from the Leonid DDMization with contraints "only"<br>
on H atoms (a lot of constraints BTW, there are 14 independent H<br>
atoms...). The measure of similarity is 0.027. We will have to wait for<br>
the single crystal results (if any some day) before to conclude to the<br>
best way to proceed in that case. Anyway, if the molecule is wrong, it is<br>
wrong in both powder refinements.<br>
<br>
Armel<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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