[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: [sdpd] Re: Are restraints as good as observations ?
<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"> </span>
<!--~-|**|PrettyHtmlStartT|**|-~-->
<div id="ygrp-mlmsg" style="position:relative;">
<div id="ygrp-msg" style="z-index: 1;">
<!--~-|**|PrettyHtmlEndT|**|-~-->
<div id="ygrp-text" >
<p>At 03:04 02/08/2013 -0700, Leonid Solovyov wrote:<br>
> >remember the previous discussion at the<br>
> >Rietveld list where he claimed that all H<br>
> >can be seen and refined independently, always.<br>
><br>
>Absurd - never said so.<br>
> From absurdity and crimes we arrived at falsifications?<br>
<br>
Below are the unfalsified words.<br>
<br>
Ugly yours, with pestilence,<br>
<br>
Armel<br>
<br>
PS- rigid brain is the first step before rigid body<br>
<br>
=====================================================<br>
Subject: DDM program update 1.92<br>
Date: Sun, 16 Oct 2011 20:41:12 -0700 (PDT)<br>
From: Leonid Solovyov <<a href="mailto:l_solovyov%40yahoo.com";>l_solovyov...@yahoo.com</a>><br>
To: <a href="mailto:rietveld_l%40ill.fr";>rietveld_l...@ill.fr</a><br>
<br>
Dear Colleagues,<br>
<br>
The DDM program update 1.92 with some minor bugs fixed is available at<br>
<a href="http://sites.google.com/site/ddmsuite/";>http://sites.google.com/site/ddmsuite/</a><br>
and<br>
<a href="http://l-solovyov.narod.ru/ddm.html";>http://l-solovyov.narod.ru/ddm.html</a><br>
<br>
The folder EXAMPLES\H-atoms\ now contains 15 instances of unconstrained <br>
refinement of H-atoms from XRPD data of various quality and complexity.<br>
<br>
A good illustration to the recent SDPD discussion on H-atoms and restraints <br>
is the structure of C7H6ClN3O4S2 that was refined previously by a <br>
restrained Rietveld using a combination of XRD and neutron data [Acta <br>
Cryst. B (2008) 101]. By DDM it is refined from XRD data solely without <br>
restraints including 6 independent H-atoms <br>
[EXAMPLES\H-atoms\C7H6ClN3O4S2.ddm]. In the alternations of C-C and C-N <br>
distances and angles the alternations of singe and double bonds is <br>
correctly reproduced.<br>
Apparently, H-atoms are not a plague and a curse, but the extensive use of <br>
restraints is a real disease of powder diffraction. Beside all other <br>
consequences, this pestilence diminishes the value of the method giving it <br>
a reputation of a speculative technique.<br>
<br>
Don't restrain, be free!<br>
Leonid<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>
</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=X3oDMTJwcXM5Zm1iBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzMwMDQEc2VjA2Z0cgRzbGsDcnBseQRzdGltZQMxMzc1NDM5MTcw?act=reply&messageNum=3004";>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:xtal...@noos.fr?subject=Re%3A%20%5Bsdpd%5D%20Re%3A%20Are%20restraints%20as%20good%20as%20observations%20%3F"; 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%20Re%3A%20Are%20restraints%20as%20good%20as%20observations%20%3F"; 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=X3oDMTJlNWsxaW5oBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA250cGMEc3RpbWUDMTM3NTQzOTE3MA--"; 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/2972;_ylc=X3oDMTM0OTFnNW1uBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzMwMDQEc2VjA2Z0cgRzbGsDdnRwYwRzdGltZQMxMzc1NDM5MTcwBHRwY0lkAzI5NzI-"; style="text-decoration: none; color: #2D50FD;">Messages in this topic</a>
(32)
</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=X3oDMTJlYzZ2bjhzBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwN2dGwEc2xrA3ZnaHAEc3RpbWUDMTM3NTQzOTE3MA--"; 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=X3oDMTJkNmtrYW5oBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2dmcARzdGltZQMxMzc1NDM5MTcw"; 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> • <a href="mailto:sdpd-unsubscribe...@yahoogroups.com?subject=Unsubscribe"; style="text-decoration: none;">Unsubscribe</a> • <a href="http://docs.yahoo.com/info/terms/"; style="text-decoration: none;">Terms of Use</a> • <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=3004/stime=1375439170"; 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>