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[sdpd] Re: Restrained SDPD future
- To: sdpd...@yahoogroups.com
- Subject: [sdpd] Re: Restrained SDPD future
- From: "L_Solovyov" <l_solovyov...@yahoo.com>
- Date: Fri, 23 Aug 2013 07:55:43 -0000
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<p>>So, even with DDM, when Leonid proposes seriously P-O = 1.72(3)<br>
>for K4P2O7 as being an "information", I see 1.72(9), and this is not<br>
>an information of interest to me:<br>
<br>
Rapid-fire conclusions again, again and again...<br>
<br>
The procedure of uncertainty estimation in DDM differs from that adopted in the Rietveld programs. It provides more realistic values and you may be easily convinced that in 1.72(3) the e.s.u. (3) is reliable by checking the dispersion of the 24 P-O distances from their expectations:<br>
P1-O1 1.530(30) P2-O2 1.548(32) P3-O7 1.536(29) <br>
P1-O3 1.499(26) P2-O4 1.502(23) P3-O9 1.481(31) <br>
P1-O5 1.580(28) P2-O6 1.521(36) P3-O11 1.542(24) <br>
P1-O13 1.614(30) P2-O14 1.576(32) P3-O14 1.719(30) <br>
<br>
P4-O8 1.552(37) P5-O15 1.518(24) P6-O18 1.551(31)<br>
P4-O10 1.482(22) P5-O16 1.553(37) P6-O19 1.536(23)<br>
P4-O12 1.540(34) P5-O17 1.498(32) P6-O20 1.486(37)<br>
P4-O13 1.689(32) P5-O21 1.600(28) P6-O21 1.674(29)<br>
<br>
All deviations from expected values (1.514 and 1.634) are within 3 e.s.u. that is around 0.03 A in average.<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>
--- In <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>, Armel Le Bail <armel.le_bail...@...> wrote:<br>
><br>
> <br>
> >Rapid-fire conclusions and emotions instead of careful analysis again...<br>
> <br>
> For the paper acceptation, I had first (among other queries) to convince the<br>
> referee that I could really extract 20 peak positions from the <br>
> pattern for indexing.<br>
> It is true that it is difficult to obtain more than 20 such good peak <br>
> positions due<br>
> to the presence of the hemihydrate. The evidence is there :<br>
> <a href="http://www.cristal.org/sdpd/co.jpg";>http://www.cristal.org/sdpd/co.jpg</a><br>
> Convincing ? Would have you even tried to index ?<br>
> <br>
> Indeed, this case is exactly the example of what should not be done :<br>
> - 20% impurity : so prepare another sample...<br>
> - large preferred orientation : make a new pattern free of it...<br>
> - laboratory diffractometer : ask for synchrotron time...<br>
> - etc (+ careless analysis : be more careful ;-))<br>
> Anyway, the data were sleeping unsolved in my drawers since 1998 and I<br>
> have currently no time to waste in improving them (why, since the SDPD was<br>
> successfull finally - I am emptying my drawers before retirement). And see<br>
> what you can do with those ~20 peaks (once I provided you with the <br>
> solution...).<br>
> <br>
> About the Alan comment at the Rietveld mailing list :<br>
> >It is truly a "tour de force" to quote N-H bonds determined to 3<br>
> >significant figures from a heavy atom compound with one axis as long<br>
> >as 17.5 Angstroms - by x-ray powder diffraction !<br>
> <br>
> That "tour de force" is due to the Rietveld software, to which it is said to<br>
> restrain the N-H distances to 0.96(1), so it is then just logical that the 12<br>
> N-H distances are all between 0.946(10) and 0.969(10). If there is a "tour<br>
> de force" here, it was to index the powder data, and then to obtain a<br>
> starting structure model for the refinement, thanks.<br>
> <br>
> About ESDs and the Rietveld method, the "Rietveld refinement guidelines"<br>
> refer to old papers which established more or less that it would be better<br>
> to multiply the Rietveld ESDs by a factor 3 at least, since they were so<br>
> largely underestimated (you know, overlapping...). If all experts recognized<br>
> this fact, no Rietveld software programmer changed his ESDs output. So,<br>
> even with DDM, when Leonid proposes seriously P-O = 1.72(3) for K4P2O7<br>
> as being an "information", I see 1.72(9), and this is not an information of<br>
> interest to me (can be included in the book of most horrible P-O distances<br>
> ever obtained) - hence the need for restraints ;-) (and, in this case, the data<br>
> were from ID31, ESRF, hard to improve anything).<br>
> <br>
> The future of SDPD is in restraints, restraints and more restraints, sadly.<br>
> <br>
> Or in DFT ?<br>
> <br>
> But DFT is only possible once the indexing and structure solution<br>
> "tours de force" are done. In all my own cases where a DFT was realized<br>
> in order to improve the poor Rietveld refinement results, the DFT started<br>
> from the poor Rietveld refinement results - generally with restraints ;-).<br>
> <br>
> Best,<br>
> Armel<br>
><br>
<br>
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