[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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

<x-html>



<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01//EN" "http://www.w3.org/TR/html4/strict.dtd";>
<html>
<head>
</head>







<body style="background-color: #fff;">
<span style="display:none">&nbsp;</span>

<!--~-|**|PrettyHtmlStartT|**|-~-->
<div id="ygrp-mlmsg" style="position:relative;">
  <div id="ygrp-msg" style="z-index: 1;">
<!--~-|**|PrettyHtmlEndT|**|-~-->

    <div id="ygrp-text" >
      
      
      <p><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div class="MsoNormal"><span lang="EN-US"><span style="font-family: Georgia;font-size: 13px;">&gt;Funny enough, the structure awaited 2013 to be determined by a</span><br style="font-family: Georgia;font-size: 13px;"><span style="font-family: Georgia;font-size: 13px;">&gt;combination of Le Bail method, direct space structure solution and</span><br style="font-family: Georgia;font-size: 13px;"><span style="font-family: Georgia;font-size: 13px;">&gt;DFT, using the Pawley original neutron data:</span><br style="font-family: Georgia;font-size: 13px;">&gt;</span><span style="font-family: Georgia;font-size: 13px;">http://dx.doi.org/10.1107/S2052519213013365</span></div><div class="MsoNormal" style="color: rgb(0, 0, 0);font-size: 13px;font-family: Georgia;background-color: transparent;font-style: normal;"><span style="font-family: Georgia;font-size: 13px;"><br></span></
 div><div class="MsoNormal" style="color: rgb(0, 0, 0);font-size: 16px;font-family: 'times new roman', 'new york', times, serif;background-color: transparent;font-style: normal;"><span lang="EN-US">Rather eccentric
choice of data in the form of a simulated pattern. It seems that in the future
structures will be solved without experiment.<o></o></span></div><div class="MsoNormal"><span lang="EN-US">A
comparison of the real powder pattern with a calculated one based on the solved
structure model gives a horrible fit:<o></o></span></div><div class="MsoNormal"><span lang="EN-US"><a href="http://sites.google.com/site/ddmsuite/home/C6F10-LeBail-DFT.png";>http://sites.google.com/site/ddmsuite/home/C6F10-LeBail-DFT.png</a><o></o></span></div><div class="MsoNormal"><span lang="EN-US">&nbsp;</span></div><div><span>







</span></div><div class="MsoNormal"><span lang="EN-US">Something
is apparently wrong in the proposed structure model (or in the data).<o></o></span></div><div></div><div>&nbsp;</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 size="2" face="Arial"> <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> Thursday,
 September 19, 2013 7:04 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> [sdpd] C6F10 : a 32 years story involving Pawley and Le Bail methods  + DFT<br> </font> </div> <div class="y_msg_container"><br><div id="yiv2682932989">













<div>
<span>&nbsp;</span>



    <div id="yiv2682932989ygrp-text">
      
      
      <div>Hi,<br>
<br>
C6F10 was chosen long ago as the test case for demonstrating the<br>
abilities of a new method suggested by Pawley (1981) for accurate<br>
extraction of peak positions and intensities from powder diffraction<br>
scans.  http://dx.doi.org/10.1107/S0021889881009618<br>
<br>
Funny enough, the structure awaited 2013 to be determined by a<br>
combination of Le Bail method, direct space structure solution and<br>
DFT, using the Pawley original neutron data :<br>
     http://dx.doi.org/10.1107/S2052519213013365<br>
<br>
No doubt that improvement is still possible.<br>
<br>
Best wishes,<br>
<br>
Armel<br>
<br>
</div>

    </div>
     



</div>





</div><br><br></div> </div> </div>  </div></p>

    </div>
     

    <!--~-|**|PrettyHtmlStart|**|-~-->
    <div style="color: #fff; height: 0;">__._,_.___</div>

          
  
    
    <table cellspacing=4px style="margin-top: 20px; margin-bottom: 10px;">
      <tbody>
        <tr>
          <td style="font-size: 12px; font-family: arial; font-weight: bold; padding: 7px 5px 5px; color: #FFF; background-color: #F2F2F2; border: 1px solid #EAEAEA "  >
                          <a style="text-decoration: none; color: #2D50FD" href="http://groups.yahoo.com/group/sdpd/post;_ylc=X3oDMTJwbGE0dXM3BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzMwNjYEc2VjA2Z0cgRzbGsDcnBseQRzdGltZQMxMzgwMDE5MDc4?act=reply&messageNum=3066";>Reply via web post</a>
                      </td>
          <td style="font-size: 12px; font-family: arial; padding: 7px 5px 5px; color: #FFF; background-color: #F2F2F2; border: 1px solid #EAEAEA; " >
            <a href="mailto:l_solovyov...@yahoo.com?subject=Re%3A%20%5Bsdpd%5D%20C6F10%20%3A%20a%2032%20years%20story%20involving%20Pawley%20and%20Le%20Bail%20methods%20%20%2B%20DFT"; style="text-decoration: none; color: #2D50FD;">
              Reply to sender            </a> 
          </td>
          <td style="font-size: 12px; font-family: arial; padding: 7px 5px 5px; color: #FFF; background-color: #F2F2F2; border: 1px solid #EAEAEA; ">
            <a href="mailto:sdpd...@yahoogroups.com?subject=Re%3A%20%5Bsdpd%5D%20C6F10%20%3A%20a%2032%20years%20story%20involving%20Pawley%20and%20Le%20Bail%20methods%20%20%2B%20DFT"; style="text-decoration: none; color: #2D50FD">
              Reply to group            </a> 
          </td>
          <td style="font-size: 12px; font-family: arial; padding: 7px 5px 5px; color: #FFF; background-color: #F2F2F2; border: 1px solid #EAEAEA; " >
            <a href="http://groups.yahoo.com/group/sdpd/post;_ylc=X3oDMTJlNmZyMnU2BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA250cGMEc3RpbWUDMTM4MDAxOTA3OA--"; style="text-decoration: none; color: #2D50FD">Start a New Topic</a>
          </td>
          <td style="font-size: 12px; font-family: arial; padding: 7px 5px 5px; color: #2D50FD; background-color: #F2F2F2; border: 1px solid #EAEAEA; " >
                            <a href="http://groups.yahoo.com/group/sdpd/message/3062;_ylc=X3oDMTM0NG9oYWtpBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzMwNjYEc2VjA2Z0cgRzbGsDdnRwYwRzdGltZQMxMzgwMDE5MDc4BHRwY0lkAzMwNjI-"; style="text-decoration: none; color: #2D50FD;">Messages in this topic</a>
                (2)
                      </td>
        </tr>
      </tbody>
    </table>

        
<!------- Start Nav Bar ------>
<!-- |**|begin egp html banner|**| -->
<!-- |**|end egp html banner|**| -->

<!-- |**|begin egp html banner|**| -->
<div id="ygrp-vital" style="background-color: #f2f2f2; font-family: Verdana; font-size: 10px; margin-bottom: 10px; padding: 10px;">
      <span id="vithd" style="font-weight: bold; color: #333; text-transform: uppercase; ">Recent Activity:</span>

    <ul style="list-style-type: none; margin: 0; padding: 0; display: inline;">
                                                    </ul>
    
  <div style="clear: both; padding-top: 2px; color: #1e66ae;">
    <a href="http://groups.yahoo.com/group/sdpd;_ylc=X3oDMTJlbnV2bmh2BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwN2dGwEc2xrA3ZnaHAEc3RpbWUDMTM4MDAxOTA3OA--"; style="text-decoration: none;">Visit Your Group</a>
  </div>
</div>


  
<div id="ft" style="font-family: Arial; font-size: 11px; margin-top: 5px; padding: 0 2px 0 0; clear: both;">
  <a href="http://groups.yahoo.com/;_ylc=X3oDMTJkajBkdXI4BF9TAzk3NDc2NTkwBGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2dmcARzdGltZQMxMzgwMDE5MDc4"; style="float: left;"><img src="http://l.yimg.com/a/i/us/yg/logo/us.gif"; height="15" width="137" alt="Yahoo! Groups" style="border: 0;"/></a>
  <div style="color: #747575; float: right;">Switch to: <a href="mailto:sdpd-traditional...@yahoogroups.com?subject=Change Delivery Format: Traditional" style="text-decoration: none;">Text-Only</a>, <a href="mailto:sdpd-digest...@yahoogroups.com?subject=Email Delivery: Digest" class="margin-rt" style="text-decoration: none;">Daily Digest</a> &bull; <a href="mailto:sdpd-unsubscribe...@yahoogroups.com?subject=Unsubscribe"; style="text-decoration: none;">Unsubscribe</a> &bull; <a href="http://info.yahoo.com/legal/us/yahoo/utos/terms/"; style="text-decoration: none;">Terms of Use</a> &bull; <a href="mailto:ygroupsnotifications...@yahoogroups.com?subject=Feedback on the redesigned individual mail v1" style="text-decoration: none;">Send us Feedback </a></div>
</div>

<!-- |**|end egp html banner|**| -->

  </div> <!-- ygrp-msg -->

  <!-- Sponsor -->
  <!-- |**|begin egp html banner|**| -->
  <div id="ygrp-sponsor" style="width:160px; float:right; clear:none; margin:0 0 25px 0; background: #fff;">

<!-- Start Recommendations -->
<div id="ygrp-reco">
     </div>
<!-- End Recommendations -->



  </div>   <!-- |**|end egp html banner|**| -->

  <div style="clear:both; color: #FFF; font-size:1px;">.</div>
</div>

  <img src="http://geo.yahoo.com/serv?s=97359714/grpId=1052548/grpspId=1705083412/msgId=3066/stime=1380019078"; width="1" height="1"> <br>

<div style="color: #fff; height: 0;">__,_._,___</div>
<!--~-|**|PrettyHtmlEnd|**|-~-->

</body>

<!--~-|**|PrettyHtmlStart|**|-~-->
<head>
  <style type="text/css">
  <!--
  #ygrp-mkp {
  border: 1px solid #d8d8d8;
  font-family: Arial;
  margin: 10px 0;
  padding: 0 10px;
}

#ygrp-mkp hr {
  border: 1px solid #d8d8d8;
}

#ygrp-mkp #hd {
  color: #628c2a;
  font-size: 85%;
  font-weight: 700;
  line-height: 122%;
  margin: 10px 0;
}

#ygrp-mkp #ads {
  margin-bottom: 10px;
}

#ygrp-mkp .ad {
  padding: 0 0;
}

#ygrp-mkp .ad p {
  margin: 0;
}

#ygrp-mkp .ad a {
  color: #0000ff;
  text-decoration: none;
}
  #ygrp-sponsor #ygrp-lc {
  font-family: Arial;
}

#ygrp-sponsor #ygrp-lc #hd {
  margin: 10px 0px;
  font-weight: 700;
  font-size: 78%;
  line-height: 122%;
}

#ygrp-sponsor #ygrp-lc .ad {
  margin-bottom: 10px;
  padding: 0 0;
}

  #actions {
    font-family: Verdana;
    font-size: 11px;
    padding: 10px 0;
  }

  #activity {
    background-color: #e0ecee;
    float: left;
    font-family: Verdana;
    font-size: 10px;
    padding: 10px;
  }

  #activity span {
    font-weight: 700;
  }

  #activity span:first-child {
    text-transform: uppercase;
  }

  #activity span a {
    color: #5085b6;
    text-decoration: none;
  }

  #activity span span {
    color: #ff7900;
  }

  #activity span .underline {
    text-decoration: underline;
  }

  .attach {
    clear: both;
    display: table;
    font-family: Arial;
    font-size: 12px;
    padding: 10px 0;
    width: 400px;
  }

  .attach div a {
    text-decoration: none;
  }

  .attach img {
    border: none;
    padding-right: 5px;
  }

  .attach label {
    display: block;
    margin-bottom: 5px;
  }

  .attach label a {
    text-decoration: none;
  }
  
  blockquote {
    margin: 0 0 0 4px;
  }

  .bold {
    font-family: Arial;
    font-size: 13px;
    font-weight: 700;
  }

  .bold a {
    text-decoration: none;
  }

  dd.last p a {
    font-family: Verdana;
    font-weight: 700;
  }

  dd.last p span {
    margin-right: 10px;
    font-family: Verdana;
    font-weight: 700;
  }

  dd.last p span.yshortcuts {
    margin-right: 0;
  }

  div.attach-table div div a {
    text-decoration: none;
  }

  div.attach-table {
    width: 400px;
  }

  div.file-title a, div.file-title a:active, div.file-title a:hover, div.file-title a:visited {
    text-decoration: none;
  }

  div.photo-title a, div.photo-title a:active, div.photo-title a:hover, div.photo-title a:visited {
    text-decoration: none;
  }

  div#ygrp-mlmsg #ygrp-msg p a span.yshortcuts {
    font-family: Verdana;
    font-size: 10px;
    font-weight: normal;
  }

  .green {
    color: #628c2a;
  }

  .MsoNormal {
    margin: 0 0 0 0;
  }

  o {
    font-size: 0;
  }

  #photos div {
    float: left;
    width: 72px;
  }

  #photos div div {
    border: 1px solid #666666;
    height: 62px;
    overflow: hidden;
    width: 62px;
  }

  #photos div label {
    color: #666666;
    font-size: 10px;
    overflow: hidden;
    text-align: center;
    white-space: nowrap;
    width: 64px;
  }

  #reco-category {
    font-size: 77%;
  }

  #reco-desc {
    font-size: 77%;
  }

  .replbq {
    margin: 4px;
  }

  #ygrp-actbar div a:first-child {
   /* border-right: 0px solid #000;*/
    margin-right: 2px;
    padding-right: 5px;
  }

  #ygrp-mlmsg {
    font-size: 13px;
    font-family: Arial, helvetica,clean, sans-serif;
    *font-size: small;
    *font: x-small;
  }

  #ygrp-mlmsg table {
    font-size: inherit;
    font: 100%;
  }

  #ygrp-mlmsg select, input, textarea {
    font: 99% Arial, Helvetica, clean, sans-serif;
  }

  #ygrp-mlmsg pre, code {
    font:115% monospace;
    *font-size:100%;
  }

  #ygrp-mlmsg * {
    line-height: 1.22em;
  }

  #ygrp-mlmsg #logo {
    padding-bottom: 10px;
  }


  #ygrp-msg p a {
    font-family: Verdana;
  }

  #ygrp-msg p#attach-count span {
    color: #1E66AE;
    font-weight: 700;
  }

  #ygrp-reco #reco-head {
    color: #ff7900;
    font-weight: 700;
  }

  #ygrp-reco {
    margin-bottom: 20px;
    padding: 0px;
  }

  #ygrp-sponsor #ov li a {
    font-size: 130%;
    text-decoration: none;
  }

  #ygrp-sponsor #ov li {
    font-size: 77%;
    list-style-type: square;
    padding: 6px 0;
  } 

  #ygrp-sponsor #ov ul {
    margin: 0;
    padding: 0 0 0 8px;
  }

  #ygrp-text {
    font-family: Georgia;
  }

  #ygrp-text p {
    margin: 0 0 1em 0;
  }

  #ygrp-text tt {
    font-size: 120%;
  }

  #ygrp-vital ul li:last-child {
    border-right: none !important; 
  } 
  -->
  </style>
</head>

<!--~-|**|PrettyHtmlEnd|**|-~-->
</html>
<!-- end group email -->


</x-html>