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Re: [sdpd] Unrestrained SDPD future
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<p>As some people from the PRC reported that they can't see the files at Google due to Govern-Mental restrictions I put them into the SDPD-group folder:<br>
<a href="http://tech.groups.yahoo.com/group/sdpd/files/vn2075-DDM.cif";>http://tech.groups.yahoo.com/group/sdpd/files/vn2075-DDM.cif</a><br>
<a href="http://tech.groups.yahoo.com/group/sdpd/files/vn2075-DDM.png";>http://tech.groups.yahoo.com/group/sdpd/files/vn2075-DDM.png</a><br>
<br>
Restraints are everywhere!-) <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: Leonid Solovyov <<a href="mailto:l_solovyov%40yahoo.com";>l_solovyov...@yahoo.com</a>><br>
To: "<a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>" <<a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>> <br>
Cc: "<a href="mailto:rietveld_l%40ill.fr";>rietveld_l...@ill.fr</a>" <<a href="mailto:rietveld_l%40ill.fr";>rietveld_l...@ill.fr</a>> <br>
Sent: Friday, August 9, 2013 2:22 PM<br>
Subject: [sdpd] Unrestrained SDPD future<br>
<br>
<br>
 <br>
Dear colleagues,<br>
<br>
Since the restrained SDPD future has been announced in the respective list without a chance to go back:<br>
<a href="http://tech.groups.yahoo.com/group/sdpd/message/3016";>http://tech.groups.yahoo.com/group/sdpd/message/3016</a><br>
It's my turn to put forward an alternative unrestrained variant that seems a bit more interesting and not so hopeless, IMHO.<br>
This variant consists in a more accurate approach to the experiment and the modeling instead of compensating the inaccuracy by restraints.<br>
<br>
In the discussion of the restrained Rietveld:<br>
<a href="http://dx.doi.org/10.1107/S1600536813017522";>http://dx.doi.org/10.1107/S1600536813017522</a><br>
proposed as an instance of the SDPD future trend, I presented an unrestrained variant of the refinement:<br>
<a href="http://tech.groups.yahoo.com/group/sdpd/message/3023";>http://tech.groups.yahoo.com/group/sdpd/message/3023</a><br>
and noted that Future improvements are possible if one exerts further efforts to the sample preparation, measurements and the refinement model adjustment.<br>
Spending an extra couple of hours for the data analysis, an additional micro-admixture has been identified whose inclusion into the model resulted in further notable improvements of the structure geometry:<br>
<a href="http://sites.google.com/site/ddmsuite/home/vn2075-DDM.cif";>http://sites.google.com/site/ddmsuite/home/vn2075-DDM.cif</a><br>
<a href="http://sites.google.com/site/ddmsuite/home/vn2075-DDM.png";>http://sites.google.com/site/ddmsuite/home/vn2075-DDM.png</a><br>
Characteristic distances and their expectations:<br>
Pos. Â Â Dist. Â Exp.<br>
Co-O1 Â 1.92(2) Â 1.91<br>
Co-O2 Â 1.94(2) Â 1.91<br>
Co-N1 Â 1.98(1) Â 1.96<br>
Co-N2 Â 1.95(2) Â 1.96<br>
Co-N3 Â 1.92(2) Â 1.96<br>
Co-N4 Â 1.99(1) Â 1.96<br>
C1-O1 Â 1.31(4) Â 1.32<br>
C1-O2 Â 1.34(4) Â 1.32<br>
C1-O3 Â 1.25(3) Â 1.23<br>
N5-O4 Â 1.27(3) Â 1.24<br>
N5-O5 Â 1.23(3) Â 1.24<br>
N5-O6 Â 1.25(3) Â 1.24<br>
All distances and intramolecular angles are in agreement with the expected values within their uncertainties. Future improvements are still possible, being determined mostly by the sample preparation and measurements now.<br>
<br>
Of course, in REALLY complex and HOPELESS cases a minimal number of constraints may be imposed if the refinement convergence of atomic positions is REALLY impossible without them. In the above example, rigid constraints were imposed on H-atoms, which is, though, not always necessary.<br>
<br>
The use of soft restraints should be avoided as much as possible since a generally acceptable methodology of their safe application has not been developed yet.<br>
<br>
Best unrestrained regards,<br>
Leonid<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>
[Non-text portions of this message have been removed]<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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