[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[sdpd] Refine aromatic ring with Fullprof
- To: sdpd...@yahoogroups.com
- Subject: [sdpd] Refine aromatic ring with Fullprof
- From: Filipe Almeida Paz <filipe.paz...@ua.pt>
- Date: Thu, 24 Feb 2011 15:04:50 +0000
- Delivered-to: armel.le_bail...@univ-lemans.fr
- Delivered-to: mailing list sdpd...@yahoogroups.com
- Dkim-signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=yahoogroups.com; s=lima; t=1298559894; bh=BSHE4dzaBM3m67k/SCFTjmJ0UzDu8XQ7ZkpY9iNwIK0=; h=Received:Received:X-Yahoo-Newman-Id:X-Sender:X-Apparently-To:X-Received:X-Received:X-Received:X-Received:X-Priority:To:Message-Id:X-Mailer:X-Originating-IP:X-eGroups-Msg-Info:From:X-Yahoo-Profile:Sender:MIME-Version:Mailing-List:Delivered-To:List-Id:Precedence:List-Unsubscribe:Date:Subject:Reply-To:X-Yahoo-Newman-Property:Content-Type; b=heQKj/xIK1cGjcrEfudJzFimaN75L52HOaVpXp5QBFWHA40+RfORUB39e48CWwHon7tFgVnY9GrnTGVuAlVD5cjhVCS4V/E2AUwYLJ2aNG6s7d3TmB8OMNbJ5XNXlog1
- Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=lima; d=yahoogroups.com; b=TEm+lemY5z3xOkvz3YbU0wynW4BQRo7y4cDqZjJF1nqYmY/RpRqM/BnkWPzmFFmjYnmiEvgC/GY8PKBZpniyi0jxZpRxvVk2p0Ws5/wLA91VO5DS/pSqBvM76q9FJAS6;
- List-id: <sdpd.yahoogroups.com>
- List-unsubscribe: <mailto:sdpd-unsubscribe...@yahoogroups.com>
- Mailing-list: list sdpd...@yahoogroups.com; contact sdpd-owner...@yahoogroups.com
- Reply-to: sdpd...@yahoogroups.com
- Sender: sdpd...@yahoogroups.com
<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>Dear All,<br>
<br>
I am trying to refine the carbon atoms of an aromatic ring using Fullprof.<br>
The ring belongs to the organic ligand of a MOF structure. I only have<br>
laboratory powder X-ray data for this structure...<br>
<br>
Is there any "trick" how to maintain planarity without using the normal<br>
C...C distances restraints usually set at the end of the .PCR file? I have<br>
tried this but I cannot reach the desired planarity.<br>
<br>
Many thanks in advance for your help.<br>
<br>
Regards<br>
Filipe<br>
<br>
</p>
</div>
<!--~-|**|PrettyHtmlStart|**|-~-->
<div style="color: #fff; height: 0;">__._,_.___</div>
<div id="ygrp-actbar" style="clear: both; margin-bottom: 10px; white-space: nowrap; color: #666; padding-top: 15px;">
<div>
<a href="mailto:filipe.paz...@ua.pt?subject=Re%3A%20Refine%20aromatic%20ring%20with%20Fullprof" style="margin-right: 0; padding-right: 0;">
Reply to <span style="font-weight: 700;">sender</span></a> |
<a href="mailto:sdpd...@yahoogroups.com?subject=Re%3A%20Refine%20aromatic%20ring%20with%20Fullprof">
Reply to <span style="font-weight: 700;">group</span></a> |
<a href="http://groups.yahoo.com/group/sdpd/post;_ylc=X3oDMTJwNzNuNHNyBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzI2MjgEc2VjA2Z0cgRzbGsDcnBseQRzdGltZQMxMjk4NTU5ODk0?act=reply&messageNum=2628">Reply <span style="font-weight: 700;">via web post</span></a> |
<a href="http://groups.yahoo.com/group/sdpd/post;_ylc=X3oDMTJldm1kaDRhBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA250cGMEc3RpbWUDMTI5ODU1OTg5NA--" style="font-weight: 700;">Start a New Topic</a>
</div>
<a href="http://groups.yahoo.com/group/sdpd/message/2628;_ylc=X3oDMTM0ZWxocmw0BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzI2MjgEc2VjA2Z0cgRzbGsDdnRwYwRzdGltZQMxMjk4NTU5ODk0BHRwY0lkAzI2Mjg-">Messages in this topic</a>
(<span style="font-weight: 700;">1</span>)
</div>
<!------- Start Nav Bar ------>
<!-- |**|begin egp html banner|**| -->
<!-- |**|end egp html banner|**| -->
<!-- |**|begin egp html banner|**| -->
<div id="ygrp-vital" style="background-color: #e0ecee; 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=X3oDMTJlaWhqcGprBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwN2dGwEc2xrA3ZnaHAEc3RpbWUDMTI5ODU1OTg5NA--" style="text-decoration: none;">Visit Your Group</a>
</div>
</div>
<div id="ygrp-mkp" style="border: 1px solid #d8d8d8; clear: both; float: left; font-family: Arial; margin: 5px 0 10px 0; padding: 0 10px;">
<div id="hd" style="color: #628c2a; font-size: 85%; font-weight: 700; line-height: 122%; margin: 10px 0;">MARKETPLACE</div>
<div id="ads" style="margin-bottom: 10px;">
<div class="ad" style="color: #628C2A; font-family: Arial; font-weight: 700; padding: 0 0;">
<p><a href="http://global.ard.yahoo.com/SIG=15o7o2pfh/M=493064.14543977.14365476.10835568/D=groups/S=1705083412:MKP1/Y=YAHOO/EXP=1298567094/L=6fd61f24-4027-11e0-b782-f3129cdc15ed/B=YYbZQ0oGYqo-/J=1298559894537360/K=IVLXgjj5iCQYqdrrCtUvdw/A=6260316/R=0/SIG=11bc8n8gt/*http://custom.yahoo.com/fibromyalgiazone/">Find useful articles and helpful tips on living with Fibromyalgia. Visit the Fibromyalgia Zone today!</a></p><script language=javascript>
if(window.yzq_d==null)window.yzq_d=new Object();
window.yzq_d['YYbZQ0oGYqo-']='&U=13cnuj499%2fN%3dYYbZQ0oGYqo-%2fC%3d493064.14543977.14365476.10835568%2fD%3dMKP1%2fB%3d6260316%2fV%3d1';
</script><noscript><img width=1 height=1 alt="" src="http://us.bc.yahoo.com/b?P=6fd61f24-4027-11e0-b782-f3129cdc15ed&T=1dg6h57gv%2fX%3d1298559894%2fE%3d1705083412%2fR%3dgroups%2fK%3d5%2fV%3d2.1%2fW%3dH%2fY%3dYAHOO%2fF%3d872634990%2fH%3dY29udGVudD0iUG9kY2FzdHM7R3JvdXBzO0ZsaWNrcjtHZW9jaXRpZXM7TWVzc2FnZV9Cb2FyZHM7S25vd2xlZGdlX1NlYXJjaDtCcmllZmNhc2U7QXV0b3MtQ3VzdG9tO0ZpbmFuY2U7Qm9va21hcms7IiBkaXNhYmxlc2h1ZmZsaW5nPSIxIiBzZXJ2ZUlkPSI2ZmQ2MWYyNC00MDI3LTExZTAtYjc4Mi1mMzEyOWNkYzE1ZWQiIHNpdGVJZD0iNDQ1MjU1MSIgdFN0bXA9IjEyOTg1NTk4OTQ1MzI0NTEiIA--%2fQ%3d-1%2fS%3d1%2fJ%3d28228962&U=13cnuj499%2fN%3dYYbZQ0oGYqo-%2fC%3d493064.14543977.14365476.10835568%2fD%3dMKP1%2fB%3d6260316%2fV%3d1"></noscript> </div>
<div class="ad" style="color: #628C2A; font-family: Arial; font-weight: 700; padding: 0 0;">
<hr style="border: 1px solid #d8d8d8;">
<p><a href="http://global.ard.yahoo.com/SIG=15ocqh6d8/M=493064.14543979.14365478.13298430/D=groups/S=1705083412:MKP1/Y=YAHOO/EXP=1298567094/L=6fd61f24-4027-11e0-b782-f3129cdc15ed/B=YIbZQ0oGYqo-/J=1298559894537360/K=IVLXgjj5iCQYqdrrCtUvdw/A=6060255/R=0/SIG=1194m4keh/*http://us.toolbar.yahoo.com/?.cpdl=grpj">Stay on top of your group activity without leaving the page you're on - Get the Yahoo! Toolbar now.</a></p> <script language=javascript>
if(window.yzq_d==null)window.yzq_d=new Object();
window.yzq_d['YIbZQ0oGYqo-']='&U=13cjj20aj%2fN%3dYIbZQ0oGYqo-%2fC%3d493064.14543979.14365478.13298430%2fD%3dMKP1%2fB%3d6060255%2fV%3d1';
</script><noscript><img width=1 height=1 alt="" src="http://us.bc.yahoo.com/b?P=6fd61f24-4027-11e0-b782-f3129cdc15ed&T=1dhb5e0q6%2fX%3d1298559894%2fE%3d1705083412%2fR%3dgroups%2fK%3d5%2fV%3d2.1%2fW%3dH%2fY%3dYAHOO%2fF%3d1497513446%2fH%3dY29udGVudD0iUG9kY2FzdHM7R3JvdXBzO0ZsaWNrcjtHZW9jaXRpZXM7TWVzc2FnZV9Cb2FyZHM7S25vd2xlZGdlX1NlYXJjaDtCcmllZmNhc2U7QXV0b3MtQ3VzdG9tO0ZpbmFuY2U7Qm9va21hcms7IiBkaXNhYmxlc2h1ZmZsaW5nPSIxIiBzZXJ2ZUlkPSI2ZmQ2MWYyNC00MDI3LTExZTAtYjc4Mi1mMzEyOWNkYzE1ZWQiIHNpdGVJZD0iNDQ1MjU1MSIgdFN0bXA9IjEyOTg1NTk4OTQ1MzI0NTEiIA--%2fQ%3d-1%2fS%3d1%2fJ%3d28228962&U=13cjj20aj%2fN%3dYIbZQ0oGYqo-%2fC%3d493064.14543979.14365478.13298430%2fD%3dMKP1%2fB%3d6060255%2fV%3d1"></noscript> </div>
</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=X3oDMTJkNWNqZDg2BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2dmcARzdGltZQMxMjk4NTU5ODk0" 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></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=2628/stime=1298559894/nc1=5741392/nc2=4507179/nc3=5028924" 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;
}
a {
color: #1e66ae;
}
#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-mlmsg a {
color: #1E66AE;
}
#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>