<link rel="stylesheet" type="text/css" href="../../../display/eprints.css" title="screen stylesheet" media="screen"/> <link rel="Top" href="http://wwmm.ch.cam.ac.uk"/> <script src="../../../Jmol.js" type="text/javascript"/> <script src="../../../summary.js" type="text/javascript"/> <script type="text/javascript">var structureId="kd5008sup1_CuL2.complete.cml.xml";</script> <link rel="meta" href="http://www.cmlcomp.org/golem/demo/cedescribe/http%3A//wwmm.ch.cam.ac.uk/crystaleye/summary/acta/b/2007/03-00/data/kd5008/kd5008sup1_CuL2/kd5008sup1_CuL2.complete.cml.xml"/> </head> <body topmargin="0" rightmargin="0" leftmargin="0" height="100%" id="page_abstract" bgcolor="#ffffff" marginheight="0" marginwidth="0" text="#000000"> <script type="text/javascript">jmolInitialize("../../../");</script> <table align="center" border="0" cellpadding="0" cellspacing="0" height="100%" width="800"> <tbody> <tr> <td align="left"> <h1 class="pagetitle"> <span class="field_title" style="font-size: 18px; text-align: center; display:block;"/> </h1> <div style="width: 395px; float: left; margin-right: 5px;">  <a href="http://okd.okfn.org/"> <img alt="This material is Open Knowlege" border="0" src="http://m.okfn.org/images/ok_buttons/od_80x15_red_green.png"/> </a> <br/> <br/>  <a href="../../../index.html"><< Table of Contents</a> <br/> <br/> <strong>Publisher: </strong>Acta Crystallographica <br/> <strong>Journal: </strong>Section B <br/> <strong>Year/Issue: </strong>2007/03-00 <br/> <br/> <strong>Article (via DOI): </strong> <span style="font-size: 0.9em;"> <a href="http://dx.doi.org/10.1107/S0108768107003898">10.1107/S0108768107003898</a> </span> <br/> <strong>Compound Class:</strong>organometallic <br/> <strong>Date Recorded:</strong>2006-07-12 <br/> <p> <strong>Contact Author: </strong>Dr. Vladimir V. Chernyshev <br/> <strong>e-mail: </strong> <a href="mailto:vladimir@struct.chem.msu.ru">vladimir@struct.chem.msu.ru</a> </p> <table border="0" cellpadding="3"> <tbody> <tr> <td colspan="2"> <h3>Data collection parameters</h3> </td> </tr> <tr> <td bgcolor="#d0d0d0">Chemical formula sum</td> <td bgcolor="#d0d0d0"> <span class="formula"> <span class="formula">C <sub>56</sub>H <sub>62</sub>CuN <sub>4</sub>O <sub>14</sub>S <sub>2</sub> </span> </span> </td> </tr> <tr> <td bgcolor="#d0d0d0">Chemical formula moiety</td> <td bgcolor="#d0d0d0"> <span class="formula">C <sub>56</sub>H <sub>62</sub>CuN <sub>4</sub>O <sub>14</sub>S <sub>2</sub> </span> </td> </tr> <tr> <td bgcolor="#d0d0d0">Crystal system</td> <td bgcolor="#d0d0d0">monoclinic</td> </tr> <tr> <td bgcolor="#d0d0d0">Space group H-M</td> <td bgcolor="#d0d0d0">P 21/c</td> </tr> <tr> <td bgcolor="#d0d0d0">Space group Hall</td> <td bgcolor="#d0d0d0"/> </tr> <tr> <td bgcolor="#d0d0d0">Data collection temperature</td> <td bgcolor="#d0d0d0">295.0</td> </tr> <tr> <td colspan="2"> <h3>Refinement results</h3> </td> </tr> <tr> <td bgcolor="#d0d0d0">R Factor (Obs)</td> <td bgcolor="#d0d0d0"/> </tr> <tr> <td bgcolor="#d0d0d0">R Factor (All)</td> <td bgcolor="#d0d0d0"/> </tr> <tr> <td bgcolor="#d0d0d0">Weighted R Factor (Obs)</td> <td bgcolor="#d0d0d0"/> </tr> <tr> <td bgcolor="#d0d0d0">Weighted R Factor (All)</td> <td bgcolor="#d0d0d0"/> </tr> <tr> <td colspan="2"> <h2>Available Resources</h2> </td> </tr> <tr> <td colspan="2"> <h3>Crystal Components</h3> </td> </tr> <tr> <td colspan="2" bgcolor="#99ddff"> <a href="./kd5008sup1_CuL2.moieties.toc.html">Moieties</a> </td> </tr> <tr> <td colspan="2"> <h3>Result files</h3> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0"> <a href="./kd5008sup1_CuL2.raw.cml.xml">Raw CML</a> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0"> <a href="./kd5008sup1_CuL2.complete.cml.xml">Complete CML</a> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0">CIF ( <a href="./kd5008sup1_CuL2.cif">cached</a> / <a href="http://scripts.iucr.org/cgi-bin/sendcif?kd5008sup1">original</a>) </td> </tr> <tr> <td colspan="2"> <h3>Validation</h3> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0"> <a href="./kd5008sup1_CuL2.calculated.checkcif.html">CheckCIF</a> </td> </tr> <tr> <td colspan="2"> <h3>Images</h3> </td> </tr> <tr> <td colspan="2" bgcolor="#c0ffc0"> <a href="./kd5008sup1_CuL2.platon.jpeg">Ellipsoid</a> </td> </tr> </tbody> </table> </div> <div style="width: 395px; float: right;"> <p> <script type="text/javascript">jmolApplet(395,"load./kd5008sup1_CuL2.complete.cml.xml; set forceAutoBond true; ");</script> <form action="javascript:showUnitCells()"> <p style="margin-bottom:5px;">Show no. of unit cells along axis:</p> <p style="display: inline; font-family: courier;">a: </p> <input style="width: 25px;" type="text" id="aAxis" value="1"/> <br/> <p style="display: inline; font-family: courier;">b: </p> <input style="width: 25px;" type="text" id="bAxis" value="1"/> <br/> <p style="display: inline; font-family: courier;">c: </p> <input style="width: 25px;" type="text" id="cAxis" value="1"/> <br/> <button type="submit" name="enter" style="margin-top:5px;">enter</button> </form> <form action="javascript:showcmd()"> <p style="margin-bottom:5px;">Enter Jmol script:</p> <textarea autocomplete="off" id="textArea" cols="40 " rows="4" wrap="off">load./kd5008sup1_CuL2.complete.cml.xml</textarea> <button type="submit" name="enter" style="margin-top:5px;">enter</button> </form> <button onclick="javascript:loadInJmol('load./kd5008sup1_CuL2.complete.cml.xml');">reset</button> </p> </div> <br/> </td> </tr> <tr> <td> <table id="identifiers" style="margin-top: 20px;"> <tr> <td> <p class="title">InChI:</p> </td> <td> <p>InChI=1/2C28H31N2O7S.Cu/c2*1- <wbr/>22- <wbr/>6- <wbr/>9- <wbr/>25(10- <wbr/>7- <wbr/>22)38(31,32)30- <wbr/>26- <wbr/>5- <wbr/>3- <wbr/>2- <wbr/>4- <wbr/>23(26)21- <wbr/>29- <wbr/>24- <wbr/>8- <wbr/>11- <wbr/>27- <wbr/>28(20- <wbr/>24)37- <wbr/>19- <wbr/>17- <wbr/>35- <wbr/>15- <wbr/>13- <wbr/>33- <wbr/>12- <wbr/>14- <wbr/>34- <wbr/>16- <wbr/>18- <wbr/>36- <wbr/>27;/h2*2- <wbr/>11,20- <wbr/>21H,12- <wbr/>19H2,1H3;/q2*- <wbr/>1;/b29- <wbr/>21+;23- <wbr/>21- <wbr/>,30- <wbr/>26+; </p> </td> </tr> <tr> <td> <p class="title">SMILES:</p> </td> <td> <p>[H]C=1C([H]) <wbr/>=C([H]) <wbr/>C=9C(C=1([H]) <wbr/>) <wbr/>=C([H]) <wbr/>[N-](C=2C([H]) <wbr/>=C([H]) <wbr/>C=3OC([H]) <wbr/>([H]) <wbr/>C([H]) <wbr/>([H]) <wbr/>OC([H]) <wbr/>([H]) <wbr/>C([H]) <wbr/>([H]) <wbr/>OC([H]) <wbr/>([H]) <wbr/>C([H]) <wbr/>([H]) <wbr/>OC([H]) <wbr/>([H]) <wbr/>C([H]) <wbr/>([H]) <wbr/>OC=3(C=2([H]) <wbr/>) <wbr/>) <wbr/>[Cu]6(N(=C([H]) <wbr/>C=4C([H]) <wbr/>=C([H]) <wbr/>C([H]) <wbr/>=C([H]) <wbr/>C=4[N-]6(S(=O) <wbr/>(=O) <wbr/>C=5C([H]) <wbr/>=C([H]) <wbr/>C(=C([H]) <wbr/>C=5([H]) <wbr/>) <wbr/>C([H]) <wbr/>([H]) <wbr/>[H]) <wbr/>) <wbr/>C=7C([H]) <wbr/>=C([H]) <wbr/>C=8OC([H]) <wbr/>([H]) <wbr/>C([H]) <wbr/>([H]) <wbr/>OC([H]) <wbr/>([H]) <wbr/>C([H]) <wbr/>([H]) <wbr/>OC([H]) <wbr/>([H]) <wbr/>C([H]) <wbr/>([H]) <wbr/>OC([H]) <wbr/>([H]) <wbr/>C([H]) <wbr/>([H]) <wbr/>OC=8(C=7([H]) <wbr/>) <wbr/>) <wbr/>(N=9S(=O) <wbr/>(=O) <wbr/>C10=C([H]) <wbr/>C([H]) <wbr/>=C(C([H]) <wbr/>=C10([H]) <wbr/>) <wbr/>C([H]) <wbr/>([H]) <wbr/>[H]) <wbr/> </p> </td> </tr> </table> </td> </tr> </tbody> </table> </body> </html>