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- <h1 class="suptitle">supplementary materials</h1>
- <br/>
- <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./bi2304.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2304sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2304sup1&Qmime=cif">
- <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./bi2304Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./bi2304sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./bi2304checkcif.html"><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=methylenedicyclohexylaminium%20or%20benzene%20or%20dicarboxylato%20or%20trichloridozinc&from=bi2304">
- <img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
- <p class="scheme"><img src="./bi2304contents.gif" alt="bi2304 scheme"/></p>
- <div class="bibline">
- <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
- m1412 [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808033011">doi:10.1107/S1600536808033011</a>
- ]</p>
- </div>
- <h3>Bis(4,4'-methylenedicyclohexylaminium) <img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
- tetrahydrate</h3>
- <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Hsu,%20C.-Y.">
- C.-Y. Hsu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Yeh,%20C.-W.">
- C.-W. Yeh</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wu,%20C.-P.">
- C.-P. Wu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Lin,%20C.-H.">
- C.-H. Lin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Chen,%20J.-D.">
- J.-D. Chen</a></h3>
- <div class="abstract"><a id="abstract" name="abstract"/>
- <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>The title compound, (C<span class="inf"><sub>13</sub></span>H<span class="inf"><sub>28</sub></span>N<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>2</sub></span>[Zn<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>4</sub></span>)Cl<span class="inf"><sub>6</sub></span>]·4H<span class="inf"><sub>2</sub></span>O, was prepared by the reaction of
- ZnCl<span class="inf"><sub>2</sub></span>·6H<span class="inf"><sub>2</sub></span>O, benzene-1,4-dicarboxylic acid and
- 4,4'-diaminodicyclohexylmethane in methanol. The [Zn<span class="inf"><sub>2</sub></span>Cl<span class="inf"><sub>6</sub></span>(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>4</sub></span>)]<span class="sup"><sup>4-</sup></span> anions lie on centres of inversion
- and comprise two ZnCl<span class="inf"><sub>3</sub></span> groups
- bridged by benzene-1,4-dicarboxylate. In addition to N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl and
- N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds between
- the cations and anions, solvent water molecules form O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and
- O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl hydrogen bonds to give a
- three-dimensional network.</p>
- </div>
- <!-- endabstractdiv -->
- <div class="contentslist">
- <ul>
- <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
- <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
- <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
- <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
- <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
- <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
- <li><a title="(I)" href="#chemicalname1">Bis(4,4'-methylenedicyclohexylaminium)
- µ-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
- tetrahydrate</a>
- <ul>
- <li><a title="Crystal data" href="#crystaldata1">Crystal
- data</a></li>
- <li><a title="Data collection" href="#datacollection1">Data
- collection</a></li>
- <li><a title="Refinement data" href="#refinementdata1">Refinement
- data</a></li>
- <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
- <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
- coordinates</a></li>
- <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
- <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
- <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- </ul>
- </li>
- <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
- <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
- </ul>
- </div>
- <!-- endcontentslistdiv -->
- <div class="comment"><a id="comment" name="comment"/>
- <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>The dianion of benzene-1,4-dicarboxylic acid is an important
- linker to bridge metal atoms which show significant chemical and
- physical properties (Clausen <i>et al.</i>, 2005; Thirumurugan
- & Rao, 2005; Li <i>et al.</i>, 1998, 1999). Since the anions
- contain four O atoms which are good hydrogen-bond acceptors,
- co-crystallization with organic cations would be expected to result
- in extensive hydrogen-bond networks. The title compound (Fig. 1)
- contains N-H···Cl and N-H···O
- hydrogen bonds between the cations and the anions, as well as
- O-H···O and O-H···Cl interactions
- formed by the lattice water molecules.</p>
- </div>
- <!-- endcommentdiv -->
- <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/>
- <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>For related structures, see: Clausen <i>et al.</i> (2005);
- Thirumurugan & Rao (2005); Li <i>et al.</i> (1998, 1999).</p>
- </div>
- <!-- endrelatedliteraturediv -->
- <div class="experimental"><a id="experimental" name="experimental"/>
- <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>ZnCl<sub>2</sub>.6H<sub>2</sub>O (0.49 g, 2.00 mmol) was added
- to a solution of 4,4'-diaminodicyclohexylmethane (0.21 g,1.00
- mmol) and benzene-1,4-dicarboxylic acid (0.17 g, 1.00 mmol) in 30
- ml MeOH. The mixture was refluxed for 24 h to yield a colorless
- solution with some white solid. The solution was filtered and then
- diethyl ether was added to induce precipitation. The precipitate
- was filtered and washed by ether (3 × 10 ml), then dried under
- reduced pressure to give a white powder. Colourless crystals were
- obtained by slow diffusion of ether into a methanol solution of the
- white powder over several weeks.</p>
- </div>
- <!-- endexperimentaldiv -->
- <div class="refinement"><a id="refinement" name="refinement"/>
- <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>H atoms bound to C and N atoms were placed in idealized
- positions and constrained to ride on their parent atoms, with C-H =
- 0.93-0.98 Å and N-H = 0.89 Å, and with
- <i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub>(C/N).
- The H atoms of the water molecules were located in difference
- Fourier maps, then constrained to ride on their parent O atom with
- <i>U</i><sub>iso</sub>(H) = 1.5<i>U</i><sub>eq</sub>(O). The C8-C11
- and C11-C12 bond distances were restrained to be identical with a
- standard uncertainty of 0.02 Å.</p>
- </div>
- <!-- endrefinementdiv -->
- <div class="computingdetails"><a id="computingdetails" name="computingdetails"/>
- <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>Data collection: <i>XSCANS</i> (Siemens, 1995); cell refinement:
- <i>XSCANS</i> (Siemens, 1995); data reduction: <i>SHELXTL</i>
- (Sheldrick, 2008); program(s) used to solve structure:
- <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine
- structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
- <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
- for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes"><a href="./bi2304scheme1.gif"/></div>
- <!-- endschemesdiv -->
- <div class="figures"><a id="figures" name="figures"/>
- <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <table style="table-layout:fixed" width="100%" class="nodecs">
- <colgroup span="2">
- <col width="110"/>
- <col/></colgroup>
- <tr>
- <td class="nodecs" align="center" width="110"><a href="./bi2304fig1.html"><img width="100" src="./bi2304fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 1. Molecular structure of
- the title compound with displacement ellipsoids drawn at the 30%
- probability level for non-H atoms. The
- [Zn<sub>2</sub>Cl<sub>6</sub>(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)]<sup>
- 4-</sup> anion lies on a centre of inversion. Symmetry code:
- -<i>x</i>, 1 - <i>y</i>, -<i>z</i>. </td>
- </tr>
- </table>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Bis(4,4'-methylenedicyclohexylaminium)
- µ-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
- tetrahydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"/>
- <col width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">
- (C<sub>13</sub>H<sub>28</sub>N<sub>2</sub>)<sub>2</sub>[Zn<sub>2</sub>(C<sub>
- 8</sub>H<sub>4</sub>O<sub>4</sub>)Cl<sub>6</sub>]·4H<sub>2</sub>O</td>
- <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
- 1052</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 1004.36</td>
- <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.430 Mg
- m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Monoclinic,
- <i>P</i>2<sub>1</sub>/<i>c</i></td>
- <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <span style="font-family:Times">?</span> = 0.71073 Å</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
- <td width="50%" class="tabledata">Cell parameters from 33
- reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 14.264 (3) Å</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 5.7-12.5º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 14.202 (2) Å</td>
- <td width="50%" class="tabledata">µ = 1.42 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 11.712 (2) Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 295 K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.498 (16)º</td>
- <td width="50%" class="tabledata">Plate, colourless</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>V</i> = 2333.0 (7)
- Å<sup>3</sup></td>
- <td width="50%" class="tabledata">0.70 × 0.40 × 0.10
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>Z</i> = 2</td>
- <td width="50%" class="tabledata"/>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewrapcrystaldatalongdiv -->
- <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
- collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"/>
- <col width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">Bruker P4<br/>
- diffractometer</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.027</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Radiation source: fine-focus
- sealed tube</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
- 25.0º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Monochromator: graphite</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
- 2.0º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i> = 295 K</td>
- <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>16?16</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> scans</td>
- <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>1?16</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
- (XSCANS; Siemens, 1995)</td>
- <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>1?13</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.694,
- <i>T</i><sub>max</sub> = 0.868</td>
- <td width="50%" class="tabledata">3 standard reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">5093 measured reflections</td>
- <td width="50%" class="tabledata">every 97 reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">4071 independent reflections</td>
- <td width="50%" class="tabledata">intensity decay: none</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">3405 reflections with <i>I</i>
- > 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
- <td width="50%" class="tabledata"/>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewrapdatacollectionlongdiv -->
- <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"/>
- <col width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">Refinement on
- <i>F</i><sup>2</sup></td>
- <td width="50%" class="tabledata">Secondary atom site location:
- difference Fourier map</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Least-squares matrix: full</td>
- <td width="50%" class="tabledata">Hydrogen site location: inferred
- from neighbouring sites</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
- > 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
- 0.057</td>
- <td width="50%" class="tabledata">H-atom parameters
- constrained</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.132</td>
- <td width="50%" class="tabledata"> <i>w</i> = 1/[<span style="font-family:Times">?</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>
- 2</sup>) + (0.0344<i>P</i>)<sup>2</sup> + 8.1458<i>P</i>]<br/>
- where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
- 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
- <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> <
- 0.001</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">4071 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.10 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">244 parameters</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.83 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">2 restraints</td>
- <td width="50%" class="tabledata">Extinction correction: none</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Primary atom site location:
- structure-invariant direct methods</td>
- <td width="50%" class="tabledata"/>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewraprefinementdatalongdiv -->
- <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"/>
- <col width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">
- (C<sub>13</sub>H<sub>28</sub>N<sub>2</sub>)<sub>2</sub>[Zn<sub>2</sub>(C<sub>
- 8</sub>H<sub>4</sub>O<sub>4</sub>)Cl<sub>6</sub>]·4H<sub>2</sub>O</td>
- <td width="50%" class="tabledata"><i>V</i> = 2333.0 (7)
- Å<sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 1004.36</td>
- <td width="50%" class="tabledata"><i>Z</i> = 2</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Monoclinic,
- <i>P</i>2<sub>1</sub>/<i>c</i></td>
- <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 14.264 (3) Å</td>
- <td width="50%" class="tabledata">µ = 1.42 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 14.202 (2) Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 295 K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 11.712 (2) Å</td>
- <td width="50%" class="tabledata">0.70 × 0.40 × 0.10
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.498 (16)º</td>
- <td width="50%" class="tabledata"/>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewrapcrystaldatashortdiv -->
- <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
- collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"/>
- <col width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">Bruker P4<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">3405 reflections with <i>I</i>
- > 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
- (XSCANS; Siemens, 1995)</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.027</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.694,
- <i>T</i><sub>max</sub> = 0.868</td>
- <td width="50%" class="tabledata">3 standard reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">5093 measured reflections</td>
- <td width="50%" class="tabledata">every 97 reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">4071 independent reflections</td>
- <td width="50%" class="tabledata">intensity decay: none</td>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewrapdatacollectionshortdiv -->
- <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"/>
- <col width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
- > 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
- 0.057</td>
- <td width="50%" class="tabledata">2 restraints</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.132</td>
- <td width="50%" class="tabledata">H-atom parameters
- constrained</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.10 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">4071 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.83 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">244 parameters</td>
- <td width="50%" class="tabledata"/>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewraprefinementdatashortdiv -->
- <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
- details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" class="tabledata">
- <tr>
- <td class="tabledata">
- <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
- dihedral angle between two l.s. planes) are estimated using the
- full covariance matrix. The cell e.s.d.'s are taken into
- account individually in the estimation of e.s.d.'s in
- distances, angles and torsion angles; correlations between
- e.s.d.'s in cell parameters are only used when they are defined
- by crystal symmetry. An approximate (isotropic) treatment of cell
- e.s.d.'s is used for estimating e.s.d.'s involving l.s.
- planes.</p>
- </td>
- </tr>
- <tr>
- <td class="tabledata">
- <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
- ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
- goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
- conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
- <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
- threshold expression of <i>F</i><sup>2</sup> > <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
- used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
- not relevant to the choice of reflections for refinement.
- <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
- about twice as large as those based on <i>F</i>, and <i>R</i>-
- factors based on ALL data will be even larger.</p>
- </td>
- </tr>
- </table>
- </div>
- <!-- endspecialdetailsdiv -->
- <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
- equivalent isotropic displacement parameters
- (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
- <!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <tr>
- <td class="tabledata"/>
- <td class="tabledata"><i>x</i></td>
- <td class="tabledata"><i>y</i></td>
- <td class="tabledata"><i>z</i></td>
- <td class="tabledata">
- <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Zn</td>
- <td class="tabledata">0.37495 (3)</td>
- <td class="tabledata">0.50908 (4)</td>
- <td class="tabledata">0.23918 (5)</td>
- <td class="tabledata">0.04083 (17)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Cl1</td>
- <td class="tabledata">0.48147 (11)</td>
- <td class="tabledata">0.41661 (13)</td>
- <td class="tabledata">0.17455 (16)</td>
- <td class="tabledata">0.0807 (5)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Cl2</td>
- <td class="tabledata">0.41895 (9)</td>
- <td class="tabledata">0.66231 (9)</td>
- <td class="tabledata">0.22022 (11)</td>
- <td class="tabledata">0.0522 (3)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Cl3</td>
- <td class="tabledata">0.37246 (11)</td>
- <td class="tabledata">0.48512 (10)</td>
- <td class="tabledata">0.42863 (12)</td>
- <td class="tabledata">0.0611 (4)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.2401 (2)</td>
- <td class="tabledata">0.4944 (3)</td>
- <td class="tabledata">0.1703 (3)</td>
- <td class="tabledata">0.0528 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.2553 (2)</td>
- <td class="tabledata">0.4968 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0161 (3)</td>
- <td class="tabledata">0.0515 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.3060 (3)</td>
- <td class="tabledata">0.6499 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1424 (4)</td>
- <td class="tabledata">0.0829 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H3B</td>
- <td class="tabledata">0.2830</td>
- <td class="tabledata">0.5919</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1077</td>
- <td class="tabledata">0.124*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H3C</td>
- <td class="tabledata">0.3735</td>
- <td class="tabledata">0.6415</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1668</td>
- <td class="tabledata">0.124*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.4724 (3)</td>
- <td class="tabledata">0.2921 (3)</td>
- <td class="tabledata">0.5161 (3)</td>
- <td class="tabledata">0.0663 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H4B</td>
- <td class="tabledata">0.4531</td>
- <td class="tabledata">0.3555</td>
- <td class="tabledata">0.4871</td>
- <td class="tabledata">0.099*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H4C</td>
- <td class="tabledata">0.4917</td>
- <td class="tabledata">0.2894</td>
- <td class="tabledata">0.5972</td>
- <td class="tabledata">0.099*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.3214 (3)</td>
- <td class="tabledata">0.6947 (3)</td>
- <td class="tabledata">0.5109 (4)</td>
- <td class="tabledata">0.0624 (12)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H1A</td>
- <td class="tabledata">0.3470</td>
- <td class="tabledata">0.6458</td>
- <td class="tabledata">0.4802</td>
- <td class="tabledata">0.094*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H1B</td>
- <td class="tabledata">0.3575</td>
- <td class="tabledata">0.7097</td>
- <td class="tabledata">0.5787</td>
- <td class="tabledata">0.094*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H1C</td>
- <td class="tabledata">0.3179</td>
- <td class="tabledata">0.7437</td>
- <td class="tabledata">0.4629</td>
- <td class="tabledata">0.094*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3906 (3)</td>
- <td class="tabledata">0.6298 (3)</td>
- <td class="tabledata">0.0987 (4)</td>
- <td class="tabledata">0.0495 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H2A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.4399</td>
- <td class="tabledata">0.6000</td>
- <td class="tabledata">0.1193</td>
- <td class="tabledata">0.074*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H2B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3577</td>
- <td class="tabledata">0.5897</td>
- <td class="tabledata">0.0629</td>
- <td class="tabledata">0.074*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H2C</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.4119</td>
- <td class="tabledata">0.6769</td>
- <td class="tabledata">0.0508</td>
- <td class="tabledata">0.074*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.2069 (3)</td>
- <td class="tabledata">0.4959 (3)</td>
- <td class="tabledata">0.0619 (4)</td>
- <td class="tabledata">0.0392 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.0992 (3)</td>
- <td class="tabledata">0.4974 (3)</td>
- <td class="tabledata">0.0298 (4)</td>
- <td class="tabledata">0.0365 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.0434 (3)</td>
- <td class="tabledata">0.4915 (4)</td>
- <td class="tabledata">0.1146 (4)</td>
- <td class="tabledata">0.0447 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H3A</td>
- <td class="tabledata">0.0724</td>
- <td class="tabledata">0.4857</td>
- <td class="tabledata">0.1922</td>
- <td class="tabledata">0.054*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0549 (3)</td>
- <td class="tabledata">0.4940 (3)</td>
- <td class="tabledata">0.0853 (4)</td>
- <td class="tabledata">0.0425 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H4A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0915</td>
- <td class="tabledata">0.4900</td>
- <td class="tabledata">0.1432</td>
- <td class="tabledata">0.051*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.2238 (3)</td>
- <td class="tabledata">0.6694 (4)</td>
- <td class="tabledata">0.5292 (5)</td>
- <td class="tabledata">0.0494 (12)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5A</td>
- <td class="tabledata">0.2286</td>
- <td class="tabledata">0.6161</td>
- <td class="tabledata">0.5831</td>
- <td class="tabledata">0.059*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.1788 (4)</td>
- <td class="tabledata">0.7515 (4)</td>
- <td class="tabledata">0.5812 (5)</td>
- <td class="tabledata">0.0599 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H6A</td>
- <td class="tabledata">0.2171</td>
- <td class="tabledata">0.7677</td>
- <td class="tabledata">0.6558</td>
- <td class="tabledata">0.072*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H6B</td>
- <td class="tabledata">0.1766</td>
- <td class="tabledata">0.8058</td>
- <td class="tabledata">0.5306</td>
- <td class="tabledata">0.072*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.0792 (4)</td>
- <td class="tabledata">0.7268 (6)</td>
- <td class="tabledata">0.5970 (6)</td>
- <td class="tabledata">0.087 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7A</td>
- <td class="tabledata">0.0504</td>
- <td class="tabledata">0.7796</td>
- <td class="tabledata">0.6301</td>
- <td class="tabledata">0.104*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7B</td>
- <td class="tabledata">0.0806</td>
- <td class="tabledata">0.6733</td>
- <td class="tabledata">0.6487</td>
- <td class="tabledata">0.104*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.0217 (4)</td>
- <td class="tabledata">0.7026 (8)</td>
- <td class="tabledata">0.4758 (9)</td>
- <td class="tabledata">0.153 (5)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H8A</td>
- <td class="tabledata">0.0323</td>
- <td class="tabledata">0.7544</td>
- <td class="tabledata">0.4244</td>
- <td class="tabledata">0.183*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.0658 (4)</td>
- <td class="tabledata">0.6144 (7)</td>
- <td class="tabledata">0.4308 (9)</td>
- <td class="tabledata">0.144 (5)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H9A</td>
- <td class="tabledata">0.0680</td>
- <td class="tabledata">0.5633</td>
- <td class="tabledata">0.4862</td>
- <td class="tabledata">0.173*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H9B</td>
- <td class="tabledata">0.0278</td>
- <td class="tabledata">0.5943</td>
- <td class="tabledata">0.3576</td>
- <td class="tabledata">0.173*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.1653 (4)</td>
- <td class="tabledata">0.6397 (5)</td>
- <td class="tabledata">0.4146 (6)</td>
- <td class="tabledata">0.084 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H10A</td>
- <td class="tabledata">0.1949</td>
- <td class="tabledata">0.5858</td>
- <td class="tabledata">0.3845</td>
- <td class="tabledata">0.101*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H10B</td>
- <td class="tabledata">0.1626</td>
- <td class="tabledata">0.6907</td>
- <td class="tabledata">0.3590</td>
- <td class="tabledata">0.101*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0777 (4)</td>
- <td class="tabledata">0.6972 (7)</td>
- <td class="tabledata">0.4707 (7)</td>
- <td class="tabledata">0.129 (4)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0985</td>
- <td class="tabledata">0.7584</td>
- <td class="tabledata">0.4932</td>
- <td class="tabledata">0.154*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0886</td>
- <td class="tabledata">0.6529</td>
- <td class="tabledata">0.5299</td>
- <td class="tabledata">0.154*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1428 (5)</td>
- <td class="tabledata">0.6698 (5)</td>
- <td class="tabledata">0.3598 (5)</td>
- <td class="tabledata">0.082 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H12A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1106</td>
- <td class="tabledata">0.6224</td>
- <td class="tabledata">0.3200</td>
- <td class="tabledata">0.099*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2310 (6)</td>
- <td class="tabledata">0.6253 (5)</td>
- <td class="tabledata">0.3937 (6)</td>
- <td class="tabledata">0.086 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H13A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2119</td>
- <td class="tabledata">0.5736</td>
- <td class="tabledata">0.4470</td>
- <td class="tabledata">0.104*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H13B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2637</td>
- <td class="tabledata">0.6716</td>
- <td class="tabledata">0.4331</td>
- <td class="tabledata">0.104*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2979 (5)</td>
- <td class="tabledata">0.5892 (4)</td>
- <td class="tabledata">0.2885 (5)</td>
- <td class="tabledata">0.0648 (16)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H14A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2665</td>
- <td class="tabledata">0.5405</td>
- <td class="tabledata">0.2512</td>
- <td class="tabledata">0.078*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H14B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3538</td>
- <td class="tabledata">0.5619</td>
- <td class="tabledata">0.3119</td>
- <td class="tabledata">0.078*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3274 (3)</td>
- <td class="tabledata">0.6681 (3)</td>
- <td class="tabledata">0.2049 (4)</td>
- <td class="tabledata">0.0448 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H15A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3640</td>
- <td class="tabledata">0.7138</td>
- <td class="tabledata">0.2416</td>
- <td class="tabledata">0.054*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C16</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2440 (4)</td>
- <td class="tabledata">0.7187 (4)</td>
- <td class="tabledata">0.1693 (5)</td>
- <td class="tabledata">0.0568 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H16A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2669</td>
- <td class="tabledata">0.7726</td>
- <td class="tabledata">0.1214</td>
- <td class="tabledata">0.068*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H16B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2118</td>
- <td class="tabledata">0.6767</td>
- <td class="tabledata">0.1237</td>
- <td class="tabledata">0.068*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1739 (4)</td>
- <td class="tabledata">0.7515 (4)</td>
- <td class="tabledata">0.2759 (5)</td>
- <td class="tabledata">0.0657 (16)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H17A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2035</td>
- <td class="tabledata">0.8001</td>
- <td class="tabledata">0.3155</td>
- <td class="tabledata">0.079*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H17B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1182</td>
- <td class="tabledata">0.7786</td>
- <td class="tabledata">0.2516</td>
- <td class="tabledata">0.079*</td>
- <td class="tabledata"/>
- </tr>
- </table>
- </div>
- <!-- endtablewrapcoordsdiv -->
- <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
- displacement parameters (Å<sup>2</sup>)</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <tr>
- <td class="tabledata"/>
- <td class="tabledata"><i>U</i><sup>11</sup></td>
- <td class="tabledata"><i>U</i><sup>22</sup></td>
- <td class="tabledata"><i>U</i><sup>33</sup></td>
- <td class="tabledata"><i>U</i><sup>12</sup></td>
- <td class="tabledata"><i>U</i><sup>13</sup></td>
- <td class="tabledata"><i>U</i><sup>23</sup></td>
- </tr>
- <tr>
- <td class="tabledata">Zn</td>
- <td class="tabledata">0.0279 (3)</td>
- <td class="tabledata">0.0487 (3)</td>
- <td class="tabledata">0.0448 (3)</td>
- <td class="tabledata">0.0002 (2)</td>
- <td class="tabledata">0.0038 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">Cl1</td>
- <td class="tabledata">0.0513 (8)</td>
- <td class="tabledata">0.0921 (12)</td>
- <td class="tabledata">0.0964 (12)</td>
- <td class="tabledata">0.0202 (8)</td>
- <td class="tabledata">0.0077 (8)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0412 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">Cl2</td>
- <td class="tabledata">0.0443 (6)</td>
- <td class="tabledata">0.0524 (7)</td>
- <td class="tabledata">0.0572 (7)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0055 (5)</td>
- <td class="tabledata">0.0023 (5)</td>
- <td class="tabledata">0.0085 (6)</td>
- </tr>
- <tr>
- <td class="tabledata">Cl3</td>
- <td class="tabledata">0.0727 (9)</td>
- <td class="tabledata">0.0612 (8)</td>
- <td class="tabledata">0.0493 (7)</td>
- <td class="tabledata">0.0159 (7)</td>
- <td class="tabledata">0.0108 (6)</td>
- <td class="tabledata">0.0109 (6)</td>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.0318 (16)</td>
- <td class="tabledata">0.074 (2)</td>
- <td class="tabledata">0.050 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0063 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0007 (18)</td>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.0348 (17)</td>
- <td class="tabledata">0.063 (2)</td>
- <td class="tabledata">0.060 (2)</td>
- <td class="tabledata">0.0050 (16)</td>
- <td class="tabledata">0.0154 (15)</td>
- <td class="tabledata">0.0004 (17)</td>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.086 (3)</td>
- <td class="tabledata">0.063 (3)</td>
- <td class="tabledata">0.112 (4)</td>
- <td class="tabledata">0.007 (2)</td>
- <td class="tabledata">0.051 (3)</td>
- <td class="tabledata">0.012 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.074 (3)</td>
- <td class="tabledata">0.052 (2)</td>
- <td class="tabledata">0.065 (2)</td>
- <td class="tabledata">0.0020 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td>
- <td class="tabledata">0.0026 (18)</td>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.059 (3)</td>
- <td class="tabledata">0.057 (3)</td>
- <td class="tabledata">0.074 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.014 (2)</td>
- <td class="tabledata">0.020 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.018 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.034 (2)</td>
- <td class="tabledata">0.059 (3)</td>
- <td class="tabledata">0.056 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0009 (19)</td>
- <td class="tabledata">0.0076 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.004 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.032 (2)</td>
- <td class="tabledata">0.030 (2)</td>
- <td class="tabledata">0.055 (3)</td>
- <td class="tabledata">0.0004 (18)</td>
- <td class="tabledata">0.006 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.028 (2)</td>
- <td class="tabledata">0.035 (2)</td>
- <td class="tabledata">0.046 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (18)</td>
- <td class="tabledata">0.0072 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0064 (19)</td>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.036 (2)</td>
- <td class="tabledata">0.059 (3)</td>
- <td class="tabledata">0.038 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.001 (2)</td>
- <td class="tabledata">0.0023 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.002 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.035 (2)</td>
- <td class="tabledata">0.054 (3)</td>
- <td class="tabledata">0.040 (2)</td>
- <td class="tabledata">0.000 (2)</td>
- <td class="tabledata">0.0110 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.003 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.041 (3)</td>
- <td class="tabledata">0.044 (3)</td>
- <td class="tabledata">0.060 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.001 (2)</td>
- <td class="tabledata">0.001 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.006 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.057 (3)</td>
- <td class="tabledata">0.064 (3)</td>
- <td class="tabledata">0.056 (3)</td>
- <td class="tabledata">0.001 (3)</td>
- <td class="tabledata">0.003 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.022 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.042 (3)</td>
- <td class="tabledata">0.116 (6)</td>
- <td class="tabledata">0.097 (5)</td>
- <td class="tabledata">0.002 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.063 (5)</td>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.044 (4)</td>
- <td class="tabledata">0.219 (11)</td>
- <td class="tabledata">0.181 (9)</td>
- <td class="tabledata">0.025 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.015 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.162 (9)</td>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.038 (3)</td>
- <td class="tabledata">0.181 (9)</td>
- <td class="tabledata">0.198 (10)</td>
- <td class="tabledata">0.017 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.018 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.149 (8)</td>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.065 (4)</td>
- <td class="tabledata">0.097 (5)</td>
- <td class="tabledata">0.081 (4)</td>
- <td class="tabledata">0.030 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.013 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.049 (4)</td>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata">0.084 (5)</td>
- <td class="tabledata">0.167 (9)</td>
- <td class="tabledata">0.113 (6)</td>
- <td class="tabledata">0.057 (6)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.042 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.090 (6)</td>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata">0.077 (4)</td>
- <td class="tabledata">0.090 (5)</td>
- <td class="tabledata">0.066 (4)</td>
- <td class="tabledata">0.044 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.024 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.038 (4)</td>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.120 (6)</td>
- <td class="tabledata">0.074 (4)</td>
- <td class="tabledata">0.054 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.001 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.013 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.089 (4)</td>
- <td class="tabledata">0.052 (3)</td>
- <td class="tabledata">0.049 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.010 (3)</td>
- <td class="tabledata">0.003 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.040 (2)</td>
- <td class="tabledata">0.048 (3)</td>
- <td class="tabledata">0.047 (3)</td>
- <td class="tabledata">0.000 (2)</td>
- <td class="tabledata">0.011 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.004 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C16</td>
- <td class="tabledata">0.046 (3)</td>
- <td class="tabledata">0.063 (3)</td>
- <td class="tabledata">0.059 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
- <td class="tabledata">0.005 (2)</td>
- <td class="tabledata">0.012 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.046 (3)</td>
- <td class="tabledata">0.071 (4)</td>
- <td class="tabledata">0.079 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
- <td class="tabledata">0.009 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
- </tr>
- </table>
- </div>
- <!-- endtablewrapadpsdiv -->
- <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
- parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
- <!-- endtoplinkspan --><!-- startgeom -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="4">
- <col width="30%"/>
- <col width="20%"/>
- <col width="30%"/>
- <col width="20%"/></colgroup>
- <tr>
- <td width="30%" class="tabledata">Zn-O1</td>
- <td width="20%" class="tabledata">1.956 (3)</td>
- <td width="30%" class="tabledata">C7-C8</td>
- <td width="20%" class="tabledata">1.543 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zn-Cl1</td>
- <td width="20%" class="tabledata">2.2418 (15)</td>
- <td width="30%" class="tabledata">C7-H7A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zn-Cl3</td>
- <td width="20%" class="tabledata">2.2514 (15)</td>
- <td width="30%" class="tabledata">C7-H7B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zn-Cl2</td>
- <td width="20%" class="tabledata">2.2869 (14)</td>
- <td width="30%" class="tabledata">C8-C11</td>
- <td width="20%" class="tabledata">1.410 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-C1</td>
- <td width="20%" class="tabledata">1.272 (6)</td>
- <td width="30%" class="tabledata">C8-C9</td>
- <td width="20%" class="tabledata">1.537 (10)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2-C1</td>
- <td width="20%" class="tabledata">1.243 (6)</td>
- <td width="30%" class="tabledata">C8-H8A</td>
- <td width="20%" class="tabledata">0.98</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-H3B</td>
- <td width="20%" class="tabledata">1.00</td>
- <td width="30%" class="tabledata">C9-C10</td>
- <td width="20%" class="tabledata">1.510 (11)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-H3C</td>
- <td width="20%" class="tabledata">1.06</td>
- <td width="30%" class="tabledata">C9-H9A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-H4B</td>
- <td width="20%" class="tabledata">0.98</td>
- <td width="30%" class="tabledata">C9-H9B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-H4C</td>
- <td width="20%" class="tabledata">0.94</td>
- <td width="30%" class="tabledata">C10-H10A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C5</td>
- <td width="20%" class="tabledata">1.491 (6)</td>
- <td width="30%" class="tabledata">C10-H10B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-H1A</td>
- <td width="20%" class="tabledata">0.89</td>
- <td width="30%" class="tabledata">C11-C12</td>
- <td width="20%" class="tabledata">1.503 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-H1B</td>
- <td width="20%" class="tabledata">0.89</td>
- <td width="30%" class="tabledata">C11-H11A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-H1C</td>
- <td width="20%" class="tabledata">0.89</td>
- <td width="30%" class="tabledata">C11-H11B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C15</td>
- <td width="20%" class="tabledata">1.500 (6)</td>
- <td width="30%" class="tabledata">C12-C13</td>
- <td width="20%" class="tabledata">1.524 (11)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-H2A</td>
- <td width="20%" class="tabledata">0.89</td>
- <td width="30%" class="tabledata">C12-C17</td>
- <td width="20%" class="tabledata">1.534 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-H2B</td>
- <td width="20%" class="tabledata">0.89</td>
- <td width="30%" class="tabledata">C12-H12A</td>
- <td width="20%" class="tabledata">0.98</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-H2C</td>
- <td width="20%" class="tabledata">0.89</td>
- <td width="30%" class="tabledata">C13-C14</td>
- <td width="20%" class="tabledata">1.503 (8)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2</td>
- <td width="20%" class="tabledata">1.513 (6)</td>
- <td width="30%" class="tabledata">C13-H13A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C3</td>
- <td width="20%" class="tabledata">1.385 (6)</td>
- <td width="30%" class="tabledata">C13-H13B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C4<sup>i</sup></td>
- <td width="20%" class="tabledata">1.386 (6)</td>
- <td width="30%" class="tabledata">C14-C15</td>
- <td width="20%" class="tabledata">1.497 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4</td>
- <td width="20%" class="tabledata">1.382 (6)</td>
- <td width="30%" class="tabledata">C14-H14A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-H3A</td>
- <td width="20%" class="tabledata">0.93</td>
- <td width="30%" class="tabledata">C14-H14B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C2<sup>i</sup></td>
- <td width="20%" class="tabledata">1.386 (6)</td>
- <td width="30%" class="tabledata">C15-C16</td>
- <td width="20%" class="tabledata">1.512 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-H4A</td>
- <td width="20%" class="tabledata">0.93</td>
- <td width="30%" class="tabledata">C15-H15A</td>
- <td width="20%" class="tabledata">0.98</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-C10</td>
- <td width="20%" class="tabledata">1.505 (7)</td>
- <td width="30%" class="tabledata">C16-C17</td>
- <td width="20%" class="tabledata">1.523 (8)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-C6</td>
- <td width="20%" class="tabledata">1.512 (7)</td>
- <td width="30%" class="tabledata">C16-H16A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-H5A</td>
- <td width="20%" class="tabledata">0.98</td>
- <td width="30%" class="tabledata">C16-H16B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C7</td>
- <td width="20%" class="tabledata">1.506 (8)</td>
- <td width="30%" class="tabledata">C17-H17A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-H6A</td>
- <td width="20%" class="tabledata">0.97</td>
- <td width="30%" class="tabledata">C17-H17B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-H6B</td>
- <td width="20%" class="tabledata">0.97</td>
- <td width="30%" class="tabledata"/>
- <td width="20%" class="tabledata"/>
- </tr>
- <tr>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-Zn-Cl1</td>
- <td width="20%" class="tabledata">118.31 (12)</td>
- <td width="30%" class="tabledata">C7-C8-H8A</td>
- <td width="20%" class="tabledata">106.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-Zn-Cl3</td>
- <td width="20%" class="tabledata">101.50 (11)</td>
- <td width="30%" class="tabledata">C10-C9-C8</td>
- <td width="20%" class="tabledata">107.6 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zn-Cl3</td>
- <td width="20%" class="tabledata">112.19 (7)</td>
- <td width="30%" class="tabledata">C10-C9-H9A</td>
- <td width="20%" class="tabledata">110.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-Zn-Cl2</td>
- <td width="20%" class="tabledata">109.14 (12)</td>
- <td width="30%" class="tabledata">C8-C9-H9A</td>
- <td width="20%" class="tabledata">110.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zn-Cl2</td>
- <td width="20%" class="tabledata">108.05 (7)</td>
- <td width="30%" class="tabledata">C10-C9-H9B</td>
- <td width="20%" class="tabledata">110.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl3-Zn-Cl2</td>
- <td width="20%" class="tabledata">107.06 (6)</td>
- <td width="30%" class="tabledata">C8-C9-H9B</td>
- <td width="20%" class="tabledata">110.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-O1-Zn</td>
- <td width="20%" class="tabledata">124.7 (3)</td>
- <td width="30%" class="tabledata">H9A-C9-H9B</td>
- <td width="20%" class="tabledata">108.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H3B-O3-H3C</td>
- <td width="20%" class="tabledata">113.5</td>
- <td width="30%" class="tabledata">C5-C10-C9</td>
- <td width="20%" class="tabledata">109.6 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H4B-O4-H4C</td>
- <td width="20%" class="tabledata">113.5</td>
- <td width="30%" class="tabledata">C5-C10-H10A</td>
- <td width="20%" class="tabledata">109.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-N1-H1A</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C9-C10-H10A</td>
- <td width="20%" class="tabledata">109.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-N1-H1B</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C5-C10-H10B</td>
- <td width="20%" class="tabledata">109.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H1A-N1-H1B</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C9-C10-H10B</td>
- <td width="20%" class="tabledata">109.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-N1-H1C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">H10A-C10-H10B</td>
- <td width="20%" class="tabledata">108.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H1A-N1-H1C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C8-C11-C12</td>
- <td width="20%" class="tabledata">120.6 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H1B-N1-H1C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C8-C11-H11A</td>
- <td width="20%" class="tabledata">107.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-N2-H2A</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C12-C11-H11A</td>
- <td width="20%" class="tabledata">107.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-N2-H2B</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C8-C11-H11B</td>
- <td width="20%" class="tabledata">107.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H2A-N2-H2B</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C12-C11-H11B</td>
- <td width="20%" class="tabledata">107.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-N2-H2C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">H11A-C11-H11B</td>
- <td width="20%" class="tabledata">106.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H2A-N2-H2C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C11-C12-C13</td>
- <td width="20%" class="tabledata">107.0 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H2B-N2-H2C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C11-C12-C17</td>
- <td width="20%" class="tabledata">114.7 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2-C1-O1</td>
- <td width="20%" class="tabledata">125.4 (4)</td>
- <td width="30%" class="tabledata">C13-C12-C17</td>
- <td width="20%" class="tabledata">109.0 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2-C1-C2</td>
- <td width="20%" class="tabledata">119.5 (4)</td>
- <td width="30%" class="tabledata">C11-C12-H12A</td>
- <td width="20%" class="tabledata">108.6</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-C1-C2</td>
- <td width="20%" class="tabledata">115.2 (4)</td>
- <td width="30%" class="tabledata">C13-C12-H12A</td>
- <td width="20%" class="tabledata">108.6</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C2-C4<sup>i</sup></td>
- <td width="20%" class="tabledata">118.9 (4)</td>
- <td width="30%" class="tabledata">C17-C12-H12A</td>
- <td width="20%" class="tabledata">108.6</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C2-C1</td>
- <td width="20%" class="tabledata">120.7 (4)</td>
- <td width="30%" class="tabledata">C14-C13-C12</td>
- <td width="20%" class="tabledata">111.0 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4<sup>i</sup>-C2-C1</td>
- <td width="20%" class="tabledata">120.4 (4)</td>
- <td width="30%" class="tabledata">C14-C13-H13A</td>
- <td width="20%" class="tabledata">109.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C3-C2</td>
- <td width="20%" class="tabledata">120.7 (4)</td>
- <td width="30%" class="tabledata">C12-C13-H13A</td>
- <td width="20%" class="tabledata">109.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C3-H3A</td>
- <td width="20%" class="tabledata">119.7</td>
- <td width="30%" class="tabledata">C14-C13-H13B</td>
- <td width="20%" class="tabledata">109.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C3-H3A</td>
- <td width="20%" class="tabledata">119.7</td>
- <td width="30%" class="tabledata">C12-C13-H13B</td>
- <td width="20%" class="tabledata">109.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4-C2<sup>i</sup></td>
- <td width="20%" class="tabledata">120.4 (4)</td>
- <td width="30%" class="tabledata">H13A-C13-H13B</td>
- <td width="20%" class="tabledata">108.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4-H4A</td>
- <td width="20%" class="tabledata">119.8</td>
- <td width="30%" class="tabledata">C15-C14-C13</td>
- <td width="20%" class="tabledata">110.0 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2<sup>i</sup>-C4-H4A</td>
- <td width="20%" class="tabledata">119.8</td>
- <td width="30%" class="tabledata">C15-C14-H14A</td>
- <td width="20%" class="tabledata">109.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C5-C10</td>
- <td width="20%" class="tabledata">108.6 (5)</td>
- <td width="30%" class="tabledata">C13-C14-H14A</td>
- <td width="20%" class="tabledata">109.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C5-C6</td>
- <td width="20%" class="tabledata">110.4 (4)</td>
- <td width="30%" class="tabledata">C15-C14-H14B</td>
- <td width="20%" class="tabledata">109.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C10-C5-C6</td>
- <td width="20%" class="tabledata">111.6 (4)</td>
- <td width="30%" class="tabledata">C13-C14-H14B</td>
- <td width="20%" class="tabledata">109.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C5-H5A</td>
- <td width="20%" class="tabledata">108.7</td>
- <td width="30%" class="tabledata">H14A-C14-H14B</td>
- <td width="20%" class="tabledata">108.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C10-C5-H5A</td>
- <td width="20%" class="tabledata">108.7</td>
- <td width="30%" class="tabledata">C14-C15-N2</td>
- <td width="20%" class="tabledata">109.0 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C5-H5A</td>
- <td width="20%" class="tabledata">108.7</td>
- <td width="30%" class="tabledata">C14-C15-C16</td>
- <td width="20%" class="tabledata">113.2 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C6-C5</td>
- <td width="20%" class="tabledata">110.4 (5)</td>
- <td width="30%" class="tabledata">N2-C15-C16</td>
- <td width="20%" class="tabledata">109.2 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C6-H6A</td>
- <td width="20%" class="tabledata">109.6</td>
- <td width="30%" class="tabledata">C14-C15-H15A</td>
- <td width="20%" class="tabledata">108.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-C6-H6A</td>
- <td width="20%" class="tabledata">109.6</td>
- <td width="30%" class="tabledata">N2-C15-H15A</td>
- <td width="20%" class="tabledata">108.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C6-H6B</td>
- <td width="20%" class="tabledata">109.6</td>
- <td width="30%" class="tabledata">C16-C15-H15A</td>
- <td width="20%" class="tabledata">108.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-C6-H6B</td>
- <td width="20%" class="tabledata">109.6</td>
- <td width="30%" class="tabledata">C15-C16-C17</td>
- <td width="20%" class="tabledata">110.6 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H6A-C6-H6B</td>
- <td width="20%" class="tabledata">108.1</td>
- <td width="30%" class="tabledata">C15-C16-H16A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C7-C8</td>
- <td width="20%" class="tabledata">107.2 (6)</td>
- <td width="30%" class="tabledata">C17-C16-H16A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C7-H7A</td>
- <td width="20%" class="tabledata">110.3</td>
- <td width="30%" class="tabledata">C15-C16-H16B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C7-H7A</td>
- <td width="20%" class="tabledata">110.3</td>
- <td width="30%" class="tabledata">C17-C16-H16B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C7-H7B</td>
- <td width="20%" class="tabledata">110.3</td>
- <td width="30%" class="tabledata">H16A-C16-H16B</td>
- <td width="20%" class="tabledata">108.1</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C7-H7B</td>
- <td width="20%" class="tabledata">110.3</td>
- <td width="30%" class="tabledata">C16-C17-C12</td>
- <td width="20%" class="tabledata">111.3 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H7A-C7-H7B</td>
- <td width="20%" class="tabledata">108.5</td>
- <td width="30%" class="tabledata">C16-C17-H17A</td>
- <td width="20%" class="tabledata">109.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-C8-C9</td>
- <td width="20%" class="tabledata">114.4 (7)</td>
- <td width="30%" class="tabledata">C12-C17-H17A</td>
- <td width="20%" class="tabledata">109.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-C8-C7</td>
- <td width="20%" class="tabledata">114.4 (7)</td>
- <td width="30%" class="tabledata">C16-C17-H17B</td>
- <td width="20%" class="tabledata">109.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C8-C7</td>
- <td width="20%" class="tabledata">108.3 (7)</td>
- <td width="30%" class="tabledata">C12-C17-H17B</td>
- <td width="20%" class="tabledata">109.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-C8-H8A</td>
- <td width="20%" class="tabledata">106.4</td>
- <td width="30%" class="tabledata">H17A-C17-H17B</td>
- <td width="20%" class="tabledata">108.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C8-H8A</td>
- <td width="20%" class="tabledata">106.4</td>
- <td width="30%" class="tabledata"/>
- <td width="20%" class="tabledata"/>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) ?<i>x</i>,
- ?<i>y</i>+1, ?<i>z</i>.</td>
- </tr>
- </table>
- </div>
- <!-- endtablewrapgeomlongdiv -->
- <div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (Å, °)</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="5">
- <col width="40%"/>
- <col width="15%"/>
- <col width="15%"/>
- <col width="15%"/>
- <col width="15%"/></colgroup>
- <tr>
- <td width="40%" class="tabledata">
- <i>D</i>-H···<i>A</i></td>
- <td width="15%" class="tabledata"><i>D</i>-H</td>
- <td width="15%" class="tabledata">H···<i>A</i></td>
- <td width="15%" class="tabledata">
- <i>D</i>···<i>A</i></td>
- <td width="15%" class="tabledata">
- <i>D</i>-H···<i>A</i></td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">N1-H1A···Cl3</td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.41</td>
- <td width="15%" class="tabledata">3.252 (4)</td>
- <td width="15%" class="tabledata">159</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N1-H1B···Cl2<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.51</td>
- <td width="15%" class="tabledata">3.290 (4)</td>
- <td width="15%" class="tabledata">147</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N1-H1C···O3<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">1.94</td>
- <td width="15%" class="tabledata">2.828 (5)</td>
- <td width="15%" class="tabledata">178</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2A···Cl1<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.95</td>
- <td width="15%" class="tabledata">3.725 (5)</td>
- <td width="15%" class="tabledata">146</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2A···Cl2<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.67</td>
- <td width="15%" class="tabledata">3.321 (4)</td>
- <td width="15%" class="tabledata">131</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2B···O2<sup>i</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.06</td>
- <td width="15%" class="tabledata">2.928 (4)</td>
- <td width="15%" class="tabledata">166</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2C···O4<sup>iv</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">1.95</td>
- <td width="15%" class="tabledata">2.813 (4)</td>
- <td width="15%" class="tabledata">164</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O3-H3B···O2</td>
- <td width="15%" class="tabledata">1.00</td>
- <td width="15%" class="tabledata">1.81</td>
- <td width="15%" class="tabledata">2.798 (4)</td>
- <td width="15%" class="tabledata">167.8</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O3-H3C···Cl1<sup>v</sup></td>
- <td width="15%" class="tabledata">1.06</td>
- <td width="15%" class="tabledata">2.24</td>
- <td width="15%" class="tabledata">3.262 (4)</td>
- <td width="15%" class="tabledata">160.3</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O4-H4B···Cl3</td>
- <td width="15%" class="tabledata">0.98</td>
- <td width="15%" class="tabledata">2.21</td>
- <td width="15%" class="tabledata">3.172 (4)</td>
- <td width="15%" class="tabledata">164.9</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O4-H4C···Cl2<sup>vi</sup></td>
- <td width="15%" class="tabledata">0.94</td>
- <td width="15%" class="tabledata">2.38</td>
- <td width="15%" class="tabledata">3.258 (3)</td>
- <td width="15%" class="tabledata">154.9</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (ii) <i>x</i>,
- ?<i>y</i>+3/2, <i>z</i>+1/2; (iii) <i>x</i>?1,
- <i>y</i>, <i>z</i>; (i) ?<i>x</i>, ?<i>y</i>+1,
- ?<i>z</i>; (iv) ?<i>x</i>, <i>y</i>+1/2,
- ?<i>z</i>+1/2; (v) ?<i>x</i>+1, ?<i>y</i>+1,
- ?<i>z</i>; (vi) ?<i>x</i>+1, ?<i>y</i>+1,
- ?<i>z</i>+1.</td>
- </tr>
- </table>
- </div>
- <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
- <!-- startgeom --><!-- endgeom -->
- <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
- Hydrogen-bond geometry (Å, °)</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="5">
- <col width="40%"/>
- <col width="15%"/>
- <col width="15%"/>
- <col width="15%"/>
- <col width="15%"/></colgroup>
- <tr>
- <td width="40%" class="tabledata">
- <i>D</i>-H···<i>A</i></td>
- <td width="15%" class="tabledata"><i>D</i>-H</td>
- <td width="15%" class="tabledata">H···<i>A</i></td>
- <td width="15%" class="tabledata">
- <i>D</i>···<i>A</i></td>
- <td width="15%" class="tabledata">
- <i>D</i>-H···<i>A</i></td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">N1-H1A···Cl3</td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.41</td>
- <td width="15%" class="tabledata">3.252 (4)</td>
- <td width="15%" class="tabledata">159</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N1-H1B···Cl2<sup>i</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.51</td>
- <td width="15%" class="tabledata">3.290 (4)</td>
- <td width="15%" class="tabledata">147</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N1-H1C···O3<sup>i</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">1.94</td>
- <td width="15%" class="tabledata">2.828 (5)</td>
- <td width="15%" class="tabledata">178</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2A···Cl1<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.95</td>
- <td width="15%" class="tabledata">3.725 (5)</td>
- <td width="15%" class="tabledata">146</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2A···Cl2<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.67</td>
- <td width="15%" class="tabledata">3.321 (4)</td>
- <td width="15%" class="tabledata">131</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2B···O2<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">2.06</td>
- <td width="15%" class="tabledata">2.928 (4)</td>
- <td width="15%" class="tabledata">166</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2C···O4<sup>iv</sup></td>
- <td width="15%" class="tabledata">0.89</td>
- <td width="15%" class="tabledata">1.95</td>
- <td width="15%" class="tabledata">2.813 (4)</td>
- <td width="15%" class="tabledata">164</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O3-H3B···O2</td>
- <td width="15%" class="tabledata">1.00</td>
- <td width="15%" class="tabledata">1.81</td>
- <td width="15%" class="tabledata">2.798 (4)</td>
- <td width="15%" class="tabledata">167.8</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O3-H3C···Cl1<sup>v</sup></td>
- <td width="15%" class="tabledata">1.06</td>
- <td width="15%" class="tabledata">2.24</td>
- <td width="15%" class="tabledata">3.262 (4)</td>
- <td width="15%" class="tabledata">160.3</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O4-H4B···Cl3</td>
- <td width="15%" class="tabledata">0.98</td>
- <td width="15%" class="tabledata">2.21</td>
- <td width="15%" class="tabledata">3.172 (4)</td>
- <td width="15%" class="tabledata">164.9</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O4-H4C···Cl2<sup>vi</sup></td>
- <td width="15%" class="tabledata">0.94</td>
- <td width="15%" class="tabledata">2.38</td>
- <td width="15%" class="tabledata">3.258 (3)</td>
- <td width="15%" class="tabledata">154.9</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) <i>x</i>,
- ?<i>y</i>+3/2, <i>z</i>+1/2; (ii) <i>x</i>?1, <i>y</i>,
- <i>z</i>; (iii) ?<i>x</i>, ?<i>y</i>+1,
- ?<i>z</i>; (iv) ?<i>x</i>, <i>y</i>+1/2,
- ?<i>z</i>+1/2; (v) ?<i>x</i>+1, ?<i>y</i>+1,
- ?<i>z</i>; (vi) ?<i>x</i>+1, ?<i>y</i>+1,
- ?<i>z</i>+1.</td>
- </tr>
- </table>
- </div>
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- </div>
- <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
- <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/>
- <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>The authors are grateful to the National Science Council of the
- People's Republic of China <b>[Should this be the National
- Science Council of Taiwan?]</b> for support. This research was also
- supported by the Project of the Specific Research Fields in Chung
- Yuan Christian University, Taiwan, under grant No.
- CYCU-97-CR-CH.</p>
- </div>
- <!-- endacknowledgementsdiv -->
- <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./bi2304bdy.html#References">references</a></div>
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- <div class="publreferences"><a id="publreferences" name="publreferences"/>
- <div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>Clausen, H. F., Poulsen, R. D., Bond, A. D., Chevallier, M.-A.
- S. & Iversen, B. B. (2005). <i>J. Solid State Chem.</i>
- <b>178</b>, 3342-3351.<br/>
- <br/>
- Li, H., Eddaoudi, M., Groy, T. L. & Yaghi, O. M. (1998). <i>J.
- Am. Chem. Soc.</i> <b>120</b>, 8571-8572.<br/>
- <br/>
- Li, H., Eddaoudi, M., O'Keeffe, M. & Yaghi, O. M. (1999).
- <i>Nature (London)</i>, <b>402</b>, 276-279.<br/>
- <br/>
- Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>,
- 112-122.<br/>
- <br/>
- Siemens (1995). <i>XSCANS</i>. Siemens Analytical X-ray Instruments
- Inc., Madison, Wisconsin, USA.<br/>
- <br/>
- Thirumurugan, A. & Rao, C. N. R. (2005). <i>J. Mater. Chem.</i>
- <b>15</b>, 3852-3858.<br/>
- <br/>
- </p>
- </div>
- <!-- endpublreferencesdiv -->
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