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Re: [sdpd] C6F10 : a 32 years story involving Pawley and Le Bail methods + DFT

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      <p><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;">&gt;long search for the original data<br>
&gt;failed, so that the Pawley extracted intensities were used.<div><span><br></span></div><div>The original pattern is readily available in the data-file of the Pawley's program ALLHKL:<br>http://www.ccp14.ac.uk/solution/pawley/allhkl/inifile.txt<br><br>
&gt;But I wanted to give you another chance to apply <br>
&gt;your vision of structures refined<br>
<br>Before the refinement one needs to find a valid structure model. So, in the future, probably...<br><br></div><div><span class="Apple-style-span" style="font-family:monospace;font-size:14px;">*******************************************************<br style="outline-style:none;outline-color:initial;">Leonid A. Solovyov<br style="outline-style:none;outline-color:initial;">Institute of Chemistry and Chemical Technology<br style="outline-style:none;outline-color:initial;">660049, K. Marx 42,&nbsp;<span class="yshortcuts" id="lw_1317612808_2" style="outline-style:none;outline-color:initial;border-bottom-style:dotted;border-bottom-width:2px;border-bottom-color:rgb(54, 99, 136);cursor:pointer;">Krasnoyarsk, Russia</span><br style="outline-style:none;outline-color:initial;"><a rel="nofollow" target="_blank" href="http://sites.google.com/site/solovyovleonid"; style="text-decoration:underline;color:rgb(0, 51, 153);outline-style:none;outline-color:initial;"><span class="yshortcuts" id="lw_1317612808_3" style="outline-style:none;outline-color:initial;">http://sites.google.com/site/solovyovleonid</span></a><br style="outline-style:none;outline-color:initial;">*******************************************************</span><br></div>  <div style="font-family: times new roman, new york, times, serif;font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif;font-size: 12pt;"> <div dir="ltr"> <hr size="1">  <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Armel Le Bail &lt;armel.le_bail...@univ-lemans.fr&gt;<br> <b><span style="font-weight: bold;">To:</span></b> sdpd...@yahoogroups.com <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, September
 24, 2013 6:44 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [sdpd] C6F10 : a 32 years story involving Pawley and Le  Bail methods  + DFT<br> </font> </div> <div class="y_msg_container"><br>
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&gt;Something is apparently wrong in the proposed <br>
&gt;structure model (or in the data).<br>
<br>
Yes. Some ice maybe ? I don't know. It was not sure that the 2-theta max was<br>
really ~54° (wavelength ~1.9 A, neutron, D1A), a <br>
long search for the original data<br>
failed, so that the Pawley extracted intensities were used.<br>
<br>
But I wanted to give you another chance to apply <br>
your vision of structures refined<br>
without restraints. In that case, 64 x,y,z <br>
coordinates and ~90 largely overlapping<br>
peaks. Is that your limit ? No model improvement that time ? I must say that it<br>
was even my limit for refinement with soft <br>
restraints ;-), hence the DFT approach,<br>
but the solution stage could even be realized routinely by DASH (etc).<br>
<br>
Possibly someone there in the world is currently making again the experiment<br>
in order to obtain better data... Wait &amp; see. We already waited 32 years...<br>
<br>
Best,<br>
Armel<br>
<br>
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