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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="./at2691.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2691sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2691sup1&Qmime=cif">
- <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2691Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2691sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2691checkcif.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=(pentacarbonyl%20and%20chlorido%20and%20cl)%20or%20cyclopentadienyl%20or%20oxidoethylene%20or%20chromium%20or%20zirconium&from=at2691">
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- <div class="bibline">
- <p><i>Acta Cryst.</i> (2009). E<b>65</b>,
- m125 [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808042621">doi:10.1107/S1600536808042621</a>
- ]</p>
- </div>
- <h3>Pentacarbonyl-2<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="sup"><sup>5</sup></span><span class="it"><i>C</i></span>-chlorido-1<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>Cl</i></span>-bis[1(<img alt="[eta]" border="0" src="/logos/entities/eta_rmgif.gif"/><span class="sup"><sup>5</sup></span>)-cyclopentadienyl](<img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-1-oxidoethylene-1:2<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="sup"><sup>2</sup></span><span class="it"><i>O</i></span>:<span class="it"><i>C</i></span>)chromium(0)zirconium(IV)</h3>
- <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Esterhuysen,%20C.">
- C. Esterhuysen</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Retief,%20L.">
- L. Retief</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Kruger,%20G.J.">
- G. J. Kruger</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Cronje,%20S.">
- S. Cronje</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Raubenheimer,%20H.G.">
- H. G. Raubenheimer</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, [CrZr(C<span class="inf"><sub>5</sub></span>H<span class="inf"><sub>5</sub></span>)<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>2</sub></span>H<span class="inf"><sub>3</sub></span>O)Cl(CO)<span class="inf"><sub>5</sub></span>], consists of two metal centres,
- with a (pentacarbonylchromium)oxymethylcarbene group coordinating
- as a monodentate ligand to the zirconocene chloride. <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/>-Delocalization through the
- Zr-O-C=Cr unit is indicated by a short Zr-O distance
- [2.041 (3) Å] and a nearly linear Zr-O-C angle
- [170.5 (3)°]. Molecules are aligned with their molecular
- planes (through Zr, Cl, carbene and Cr) parallel to the <span class="it"><i>ab</i></span> plane. C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl interactions result in
- zigzag chains of molecules propagating parallel to the <span class="it"><i>b</i></span> axis.</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">Pentacarbonyl-2<span style="font-family:Times">?</span><sup>5</sup>C-chlorido-1<span style="font-family:Times">?</span>Cl-bis[1(<span style="font-family:Times">?</span><sup>5</sup>)-cyclopentadienyl](µ-1-
- oxidoethylene-1:2<span style="font-family:Times">?</span><sup>2</sup>O:C)chromiumzirconium</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="ligeomshort"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</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>Since Cp<sub>2</sub>TiCl<sub>2</sub> was shown to polymerize
- ethylene when activated by methylaluminoxane, MAO (Sinn <i>et
- al.</i>, 1980), derivatives of this compound have been synthesized
- where a Cl ligand was replaced by a monodentate anionic
- Fischer-type carbene ligand (Barluenga and Fañanás,
- 2000). We have shown that zirconocene equivalents of this family of
- homogeneous catalysts,
- Cp<sub>2</sub>Zr(Cl)OC(<i>R</i>)<i>M</i>(CO)<sub>5</sub> (where
- <i>M</i> = W or Cr), catalyze the oligomerization of 1-pentene, as
- well as the copolymerization of ethene and 1-pentene, in the
- presence of MAO (Luruli <i>et al.</i>, 2004; Luruli <i>et al.</i>,
- 2006). Herein we report the crystal structure of the title
- zirconocene complex, (I).</p>
- <p>In the molecular structure the Zr-O and O-C distances are
- similar to those found in the equivalent tungsten pentacarbonyl
- complex (Esterhuysen, Nel & Cronje, 2008). The Zr-O-C angle, on
- the other hand, is less linear than the previously published
- tungsten structure [177.4 (7)°], but similar to the
- hafnocene complex
- W(CO)<sub>5</sub>C(C<sub>6</sub>H<sub>5</sub>)OHf(C<sub>5</sub>H<sub>
- 5</sub>)<sub>2</sub>Cl (Esterhuysen, Neveling <i>et al.</i>, 2008),
- where the Hf-O-C angle deviates slightly more from linearity
- [171.4 (3)°]. These results are indicative of <span style="font-family:Times">?</span> delocalization through the
- Zr-O-C = W unit.</p>
- <p>Molecules are linked by C-H···Cl interactions
- into zigzag chains along the <i>b</i> axis. All molecules in a
- chain point in the same direction, with their molecular planes
- parallel. Neighbouring chains in the a-direction have the same
- orientation, thus forming a layer parallel to the <i>ab</i>-plane.
- Molecules in neighbouring layers in the c-direction have
- alternating orientations.</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 literature regarding catalytic data of the title
- compound, see: Sinn <i>et al.</i> (1980); Luruli <i>et al.</i>
- (2004, 2006). For other cases of anionic Fischer-type carbenes
- being used as monodentate ligands, see: Barluenga &
- Fañanás (2000). For comparable structures, see:
- Esterhuysen, Nel & Cronje (2008); Esterhuysen, Neveling <i>et
- al.</i> (2008).</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>A solution of LiCH<sub>3</sub> (11 ml, 1.5<i>M</i> in
- diethylether, 16.5 mmol) in 10 ml diethylether was added to a well
- stirred suspension of Cr(CO)<sub>6</sub> (3.30 g, 15.0 mmol) in 100
- ml of diethylether over the period of 1.5 h. The mixture was
- stripped of solvent <i>in vacuo</i>. The residue was dried for 3 h,
- extracted with cold (273 K), degassed water (1 × 40 ml, 2
- × 20 ml) and the formed solution filtered. The aqueous
- solution was treated with a solution of [NEt<sub>4</sub>]Cl (2.49
- g, 15 mmol) in cold, degassed water (4 ml) and the formed
- precipitate was isolated and dried overnight <i>in vacuo</i>. The
- precipitate was dissolved in warm CH<sub>2</sub>Cl<sub>2</sub> (5
- ml) layered with penatne and cooled to 258 K to yield yellow
- crystals of (CO)<sub>5</sub>Cr{=C(Me)O}[NEt<sub>4</sub>]. A
- solution of 0.61 g (2.0 mmol) of the product in 30 ml of
- CH<sub>2</sub>Cl<sub>2</sub> was added to a solution of
- Cp<sub>2</sub>ZrCl<sub>2</sub> (0.58 g, 2.0 mmol) in 70 ml of
- diethylether at 233 K over a period of 40 min. AgBF<sub>4</sub>
- (0.39 g, 2.0 mmol) was then added to the mixture and stirred for an
- hour at 233 K. After reaching room temperature the solvent was
- removed in vacuo and the residue extracted in 5 portions of 10 ml
- of toluene. The extract was filtered, and the filtrate dried over
- anhydrous MgSO<sub>4</sub>. The solution was layered with pentane
- and kept at 258 K to yield orange crystals suitable for X-ray
- diffraction analysis.</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 were positioned geometrically, with C-H = 0.95 Å
- and 0.98 Å, and constrained to ride on their parent atoms,
- with <i>U</i><sub>iso</sub>(H) = 1.2 or
- 1.5<i>U</i><sub>eq</sub>(C). Large anisotropy on atoms C16 and C17
- suggests the presence of disorder in the C13-C17 Cp ring, however
- this could not be modeled. Highest peak: 1.03 Å from Zr1;
- deepest hole: 1.04 Å from Zr1.</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: PWPC (Gomm, 1998); cell refinement: PWPC (Gomm,
- 1998); data reduction: <i>Xtal3</i>.4 (Hall <i>et al.</i>, 1995);
- 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>X-SEED</i> (Barbour,
- 2001; Atwood & Barbour, 2003); software used to prepare
- material for publication: publCIF (Westrip, 2009).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes"><a href="./at2691scheme1.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="./at2691fig1.html"><img width="100" src="./at2691fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 1. The molecular structure
- of (I) showing the atomic labelling scheme and displacement
- ellipsoids drawn at the 50% probability level. </td>
- </tr>
- <tr>
- <td class="nodecs" align="center" width="110"><a href="./at2691fig2.html"><img width="100" src="./at2691fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 2. A portion of the packing
- diagram showing zigzag chains of molecules forming a layer
- perpendicular to the <i>c</i> axis. </td>
- </tr>
- </table>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Pentacarbonyl-2<span style="font-family:Times">?</span><sup>5</sup>C-chlorido-1<span style="font-family:Times">?</span>Cl-bis[1(<span style="font-family:Times">?</span><sup>5</sup>)-cyclopentadienyl](µ-1-
- oxidoethylene-1:2<span style="font-family:Times">?</span><sup>2</sup>O:C)chromiumzirconium
- <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">
- [CrZr(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O)Cl(CO)<sub>
- 5</sub>]</td>
- <td width="50%" class="tabledata"><i>F</i>(000) = 976</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 491.94</td>
- <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.686 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 48
- reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 12.7395 (7)
- Å</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2-17°</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 12.1117 (6)
- Å</td>
- <td width="50%" class="tabledata">µ = 1.27 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 12.7859 (7)
- Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 173 K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.826 (5)°</td>
- <td width="50%" class="tabledata">Plate, orange</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>V</i> = 1937.71 (18)
- Å<sup>3</sup></td>
- <td width="50%" class="tabledata">0.30 × 0.28 × 0.08
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>Z</i> = 4</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">Philips PW1100<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">2332 reflections with <i>I</i>
- > 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Radiation source: fine-focus
- sealed tube</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.000</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">graphite</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> = 25.0°,
- <span style="font-family:Times">?</span><sub>min</sub> =
- 2.3°</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span>-2<span style="font-family:Times">?</span> scans</td>
- <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>15<span style="font-family:Times">?</span>14</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
- (North <i>et al.</i>, 1968)</td>
- <td width="50%" class="tabledata"><i>k</i> = 0<span style="font-family:Times">?</span>14</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.68,
- <i>T</i><sub>max</sub> = 0.88</td>
- <td width="50%" class="tabledata"><i>l</i> = 0<span style="font-family:Times">?</span>15</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">3423 measured reflections</td>
- <td width="50%" class="tabledata">3 standard reflections every 50
- reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">3423 independent reflections</td>
- <td width="50%" class="tabledata">intensity decay: none</td>
- </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">Primary atom site location:
- structure-invariant direct methods</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Least-squares matrix: full</td>
- <td width="50%" class="tabledata">Secondary atom site location:
- difference Fourier map</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>)] =
- 0.039</td>
- <td width="50%" class="tabledata">Hydrogen site location: inferred
- from neighbouring sites</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.109</td>
- <td width="50%" class="tabledata">H-atom parameters
- constrained</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>S</i> = 1.06</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>) + (0.053<i>P</i>)<sup>2</sup>]<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">3423 reflections</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">235 parameters</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.55 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">0 restraints</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.58 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </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">
- [CrZr(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O)Cl(CO)<sub>
- 5</sub>]</td>
- <td width="50%" class="tabledata"><i>V</i> = 1937.71 (18)
- Å<sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 491.94</td>
- <td width="50%" class="tabledata"><i>Z</i> = 4</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</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 12.7395 (7)
- Å</td>
- <td width="50%" class="tabledata">µ = 1.27 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 12.1117 (6)
- Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 173 K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 12.7859 (7)
- Å</td>
- <td width="50%" class="tabledata">0.30 × 0.28 × 0.08
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.826 (5)°</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">Philips PW1100<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">2332 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/>
- (North <i>et al.</i>, 1968)</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.000</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.68,
- <i>T</i><sub>max</sub> = 0.88</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
- 25.0°</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">3423 measured reflections</td>
- <td width="50%" class="tabledata">3 standard reflections every 50
- reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">3423 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>)] =
- 0.039</td>
- <td width="50%" class="tabledata">0 restraints</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.109</td>
- <td width="50%" class="tabledata">H-atom parameters
- constrained</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.55 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">3423 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.58 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">235 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">Zr1</td>
- <td class="tabledata">0.67690 (3)</td>
- <td class="tabledata">0.45977 (3)</td>
- <td class="tabledata">0.79870 (3)</td>
- <td class="tabledata">0.03838 (16)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Cr2</td>
- <td class="tabledata">0.82371 (6)</td>
- <td class="tabledata">0.82936 (6)</td>
- <td class="tabledata">0.79664 (6)</td>
- <td class="tabledata">0.0441 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Cl1</td>
- <td class="tabledata">0.51592 (14)</td>
- <td class="tabledata">0.56328 (16)</td>
- <td class="tabledata">0.80604 (18)</td>
- <td class="tabledata">0.1054 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.6062 (3)</td>
- <td class="tabledata">0.7896 (4)</td>
- <td class="tabledata">0.6561 (3)</td>
- <td class="tabledata">0.0785 (12)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.7878 (4)</td>
- <td class="tabledata">1.0760 (3)</td>
- <td class="tabledata">0.7936 (4)</td>
- <td class="tabledata">0.1005 (16)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.7167 (4)</td>
- <td class="tabledata">0.7914 (4)</td>
- <td class="tabledata">0.9852 (4)</td>
- <td class="tabledata">0.1065 (17)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.9358 (4)</td>
- <td class="tabledata">0.8437 (4)</td>
- <td class="tabledata">0.6086 (4)</td>
- <td class="tabledata">0.0886 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O5</td>
- <td class="tabledata">1.0309 (4)</td>
- <td class="tabledata">0.8682 (5)</td>
- <td class="tabledata">0.9517 (4)</td>
- <td class="tabledata">0.1162 (19)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O6</td>
- <td class="tabledata">0.7769 (3)</td>
- <td class="tabledata">0.5916 (3)</td>
- <td class="tabledata">0.8006 (3)</td>
- <td class="tabledata">0.0532 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.6880 (4)</td>
- <td class="tabledata">0.8052 (4)</td>
- <td class="tabledata">0.7069 (4)</td>
- <td class="tabledata">0.0492 (12)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.8007 (5)</td>
- <td class="tabledata">0.9823 (5)</td>
- <td class="tabledata">0.7944 (4)</td>
- <td class="tabledata">0.0631 (15)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.7572 (5)</td>
- <td class="tabledata">0.8072 (5)</td>
- <td class="tabledata">0.9152 (5)</td>
- <td class="tabledata">0.0627 (15)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.8933 (4)</td>
- <td class="tabledata">0.8394 (4)</td>
- <td class="tabledata">0.6786 (5)</td>
- <td class="tabledata">0.0566 (13)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.9534 (5)</td>
- <td class="tabledata">0.8515 (5)</td>
- <td class="tabledata">0.8931 (5)</td>
- <td class="tabledata">0.0689 (16)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.8496 (4)</td>
- <td class="tabledata">0.6625 (4)</td>
- <td class="tabledata">0.7962 (4)</td>
- <td class="tabledata">0.0449 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.9547 (4)</td>
- <td class="tabledata">0.6101 (5)</td>
- <td class="tabledata">0.7899 (6)</td>
- <td class="tabledata">0.086 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7A</td>
- <td class="tabledata">1.0080</td>
- <td class="tabledata">0.6678</td>
- <td class="tabledata">0.7871</td>
- <td class="tabledata">0.129*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7B</td>
- <td class="tabledata">0.9469</td>
- <td class="tabledata">0.5645</td>
- <td class="tabledata">0.7256</td>
- <td class="tabledata">0.129*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7C</td>
- <td class="tabledata">0.9780</td>
- <td class="tabledata">0.5639</td>
- <td class="tabledata">0.8528</td>
- <td class="tabledata">0.129*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.8066 (5)</td>
- <td class="tabledata">0.4232 (6)</td>
- <td class="tabledata">0.9667 (5)</td>
- <td class="tabledata">0.0733 (18)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H8</td>
- <td class="tabledata">0.8737</td>
- <td class="tabledata">0.4599</td>
- <td class="tabledata">0.9772</td>
- <td class="tabledata">0.088*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.7144 (6)</td>
- <td class="tabledata">0.4611 (5)</td>
- <td class="tabledata">0.9977 (4)</td>
- <td class="tabledata">0.0769 (19)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H9</td>
- <td class="tabledata">0.7065</td>
- <td class="tabledata">0.5287</td>
- <td class="tabledata">1.0332</td>
- <td class="tabledata">0.092*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.6349 (5)</td>
- <td class="tabledata">0.3814 (6)</td>
- <td class="tabledata">0.9672 (4)</td>
- <td class="tabledata">0.0758 (18)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H10</td>
- <td class="tabledata">0.5635</td>
- <td class="tabledata">0.3850</td>
- <td class="tabledata">0.9787</td>
- <td class="tabledata">0.091*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata">0.6779 (6)</td>
- <td class="tabledata">0.2982 (5)</td>
- <td class="tabledata">0.9184 (5)</td>
- <td class="tabledata">0.0762 (19)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11</td>
- <td class="tabledata">0.6414</td>
- <td class="tabledata">0.2335</td>
- <td class="tabledata">0.8893</td>
- <td class="tabledata">0.091*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata">0.7831 (6)</td>
- <td class="tabledata">0.3228 (5)</td>
- <td class="tabledata">0.9179 (5)</td>
- <td class="tabledata">0.0711 (17)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H12</td>
- <td class="tabledata">0.8315</td>
- <td class="tabledata">0.2779</td>
- <td class="tabledata">0.8887</td>
- <td class="tabledata">0.085*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.7269 (6)</td>
- <td class="tabledata">0.4442 (6)</td>
- <td class="tabledata">0.6179 (5)</td>
- <td class="tabledata">0.081 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H13</td>
- <td class="tabledata">0.7843</td>
- <td class="tabledata">0.4867</td>
- <td class="tabledata">0.6012</td>
- <td class="tabledata">0.097*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.6228 (6)</td>
- <td class="tabledata">0.4758 (6)</td>
- <td class="tabledata">0.6006 (5)</td>
- <td class="tabledata">0.084 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H14</td>
- <td class="tabledata">0.5943</td>
- <td class="tabledata">0.5445</td>
- <td class="tabledata">0.5727</td>
- <td class="tabledata">0.100*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.5653 (7)</td>
- <td class="tabledata">0.3857 (10)</td>
- <td class="tabledata">0.6326 (6)</td>
- <td class="tabledata">0.119 (3)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H15</td>
- <td class="tabledata">0.4901</td>
- <td class="tabledata">0.3814</td>
- <td class="tabledata">0.6282</td>
- <td class="tabledata">0.142*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C16</td>
- <td class="tabledata">0.6386 (11)</td>
- <td class="tabledata">0.3060 (7)</td>
- <td class="tabledata">0.6711 (6)</td>
- <td class="tabledata">0.124 (4)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H16</td>
- <td class="tabledata">0.6228</td>
- <td class="tabledata">0.2365</td>
- <td class="tabledata">0.6989</td>
- <td class="tabledata">0.149*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.7361 (9)</td>
- <td class="tabledata">0.3420 (7)</td>
- <td class="tabledata">0.6632 (5)</td>
- <td class="tabledata">0.106 (3)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H17</td>
- <td class="tabledata">0.8011</td>
- <td class="tabledata">0.3027</td>
- <td class="tabledata">0.6854</td>
- <td class="tabledata">0.127*</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">Zr1</td>
- <td class="tabledata">0.0412 (3)</td>
- <td class="tabledata">0.0306 (2)</td>
- <td class="tabledata">0.0410 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (2)</td>
- <td class="tabledata">0.00175 (18)</td>
- <td class="tabledata">0.0023 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">Cr2</td>
- <td class="tabledata">0.0464 (5)</td>
- <td class="tabledata">0.0299 (4)</td>
- <td class="tabledata">0.0544 (5)</td>
- <td class="tabledata">0.0011 (3)</td>
- <td class="tabledata">0.0054 (4)</td>
- <td class="tabledata">0.0004 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">Cl1</td>
- <td class="tabledata">0.0717 (11)</td>
- <td class="tabledata">0.0871 (13)</td>
- <td class="tabledata">0.1666 (19)</td>
- <td class="tabledata">0.0361 (10)</td>
- <td class="tabledata">0.0464 (12)</td>
- <td class="tabledata">0.0408 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.048 (2)</td>
- <td class="tabledata">0.097 (3)</td>
- <td class="tabledata">0.084 (3)</td>
- <td class="tabledata">0.002 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
- <td class="tabledata">0.002 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.121 (4)</td>
- <td class="tabledata">0.035 (2)</td>
- <td class="tabledata">0.140 (4)</td>
- <td class="tabledata">0.013 (2)</td>
- <td class="tabledata">0.013 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.134 (5)</td>
- <td class="tabledata">0.122 (4)</td>
- <td class="tabledata">0.076 (3)</td>
- <td class="tabledata">0.023 (4)</td>
- <td class="tabledata">0.053 (3)</td>
- <td class="tabledata">0.009 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.086 (3)</td>
- <td class="tabledata">0.096 (3)</td>
- <td class="tabledata">0.094 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.016 (3)</td>
- <td class="tabledata">0.042 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">O5</td>
- <td class="tabledata">0.077 (3)</td>
- <td class="tabledata">0.118 (4)</td>
- <td class="tabledata">0.132 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.015 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.033 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.002 (4)</td>
- </tr>
- <tr>
- <td class="tabledata">O6</td>
- <td class="tabledata">0.052 (2)</td>
- <td class="tabledata">0.0333 (18)</td>
- <td class="tabledata">0.073 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (16)</td>
- <td class="tabledata">0.0079 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.058 (3)</td>
- <td class="tabledata">0.039 (3)</td>
- <td class="tabledata">0.054 (3)</td>
- <td class="tabledata">0.008 (2)</td>
- <td class="tabledata">0.018 (3)</td>
- <td class="tabledata">0.005 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.074 (4)</td>
- <td class="tabledata">0.041 (3)</td>
- <td class="tabledata">0.071 (4)</td>
- <td class="tabledata">0.004 (3)</td>
- <td class="tabledata">0.007 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.076 (4)</td>
- <td class="tabledata">0.055 (3)</td>
- <td class="tabledata">0.057 (3)</td>
- <td class="tabledata">0.008 (3)</td>
- <td class="tabledata">0.010 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.005 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.054 (3)</td>
- <td class="tabledata">0.045 (3)</td>
- <td class="tabledata">0.071 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.008 (3)</td>
- <td class="tabledata">0.014 (3)</td>
- <td class="tabledata">0.000 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.061 (4)</td>
- <td class="tabledata">0.052 (3)</td>
- <td class="tabledata">0.088 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.002 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.044 (3)</td>
- <td class="tabledata">0.036 (3)</td>
- <td class="tabledata">0.052 (3)</td>
- <td class="tabledata">0.000 (2)</td>
- <td class="tabledata">0.003 (2)</td>
- <td class="tabledata">0.002 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.048 (3)</td>
- <td class="tabledata">0.049 (3)</td>
- <td class="tabledata">0.160 (7)</td>
- <td class="tabledata">0.008 (3)</td>
- <td class="tabledata">0.016 (4)</td>
- <td class="tabledata">0.004 (4)</td>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.073 (4)</td>
- <td class="tabledata">0.076 (4)</td>
- <td class="tabledata">0.058 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.007 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.020 (3)</td>
- <td class="tabledata">0.016 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.115 (6)</td>
- <td class="tabledata">0.071 (4)</td>
- <td class="tabledata">0.041 (3)</td>
- <td class="tabledata">0.015 (4)</td>
- <td class="tabledata">0.004 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.083 (5)</td>
- <td class="tabledata">0.099 (5)</td>
- <td class="tabledata">0.047 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.006 (4)</td>
- <td class="tabledata">0.019 (3)</td>
- <td class="tabledata">0.015 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata">0.124 (6)</td>
- <td class="tabledata">0.049 (3)</td>
- <td class="tabledata">0.050 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.013 (4)</td>
- <td class="tabledata">0.002 (4)</td>
- <td class="tabledata">0.014 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata">0.084 (5)</td>
- <td class="tabledata">0.065 (4)</td>
- <td class="tabledata">0.061 (4)</td>
- <td class="tabledata">0.026 (4)</td>
- <td class="tabledata">0.005 (3)</td>
- <td class="tabledata">0.020 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.104 (6)</td>
- <td class="tabledata">0.093 (5)</td>
- <td class="tabledata">0.048 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
- <td class="tabledata">0.019 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.100 (5)</td>
- <td class="tabledata">0.094 (5)</td>
- <td class="tabledata">0.048 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.010 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
- <td class="tabledata">0.023 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.104 (6)</td>
- <td class="tabledata">0.185 (10)</td>
- <td class="tabledata">0.053 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.072 (7)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.008 (5)</td>
- </tr>
- <tr>
- <td class="tabledata">C16</td>
- <td class="tabledata">0.232 (12)</td>
- <td class="tabledata">0.088 (6)</td>
- <td class="tabledata">0.047 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.088 (8)</td>
- <td class="tabledata">0.009 (6)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.022 (4)</td>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.188 (10)</td>
- <td class="tabledata">0.076 (5)</td>
- <td class="tabledata">0.058 (4)</td>
- <td class="tabledata">0.042 (6)</td>
- <td class="tabledata">0.032 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.012 (4)</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">Zr1-O6</td>
- <td width="20%" class="tabledata">2.041 (3)</td>
- <td width="30%" class="tabledata">C6-C7</td>
- <td width="20%" class="tabledata">1.498 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-Cl1</td>
- <td width="20%" class="tabledata">2.4205 (16)</td>
- <td width="30%" class="tabledata">C7-H7A</td>
- <td width="20%" class="tabledata">0.9800</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C16</td>
- <td width="20%" class="tabledata">2.463 (7)</td>
- <td width="30%" class="tabledata">C7-H7B</td>
- <td width="20%" class="tabledata">0.9800</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C17</td>
- <td width="20%" class="tabledata">2.470 (6)</td>
- <td width="30%" class="tabledata">C7-H7C</td>
- <td width="20%" class="tabledata">0.9800</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C12</td>
- <td width="20%" class="tabledata">2.476 (5)</td>
- <td width="30%" class="tabledata">C8-C12</td>
- <td width="20%" class="tabledata">1.373 (8)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C11</td>
- <td width="20%" class="tabledata">2.483 (5)</td>
- <td width="30%" class="tabledata">C8-C9</td>
- <td width="20%" class="tabledata">1.387 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C15</td>
- <td width="20%" class="tabledata">2.490 (6)</td>
- <td width="30%" class="tabledata">C8-H8</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C8</td>
- <td width="20%" class="tabledata">2.492 (5)</td>
- <td width="30%" class="tabledata">C9-C10</td>
- <td width="20%" class="tabledata">1.400 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C9</td>
- <td width="20%" class="tabledata">2.500 (5)</td>
- <td width="30%" class="tabledata">C9-H9</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C10</td>
- <td width="20%" class="tabledata">2.503 (5)</td>
- <td width="30%" class="tabledata">C10-C11</td>
- <td width="20%" class="tabledata">1.354 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C14</td>
- <td width="20%" class="tabledata">2.504 (6)</td>
- <td width="30%" class="tabledata">C10-H10</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Zr1-C13</td>
- <td width="20%" class="tabledata">2.517 (6)</td>
- <td width="30%" class="tabledata">C11-C12</td>
- <td width="20%" class="tabledata">1.374 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cr2-C2</td>
- <td width="20%" class="tabledata">1.875 (6)</td>
- <td width="30%" class="tabledata">C11-H11</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cr2-C5</td>
- <td width="20%" class="tabledata">1.885 (6)</td>
- <td width="30%" class="tabledata">C12-H12</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cr2-C3</td>
- <td width="20%" class="tabledata">1.889 (6)</td>
- <td width="30%" class="tabledata">C13-C14</td>
- <td width="20%" class="tabledata">1.358 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cr2-C4</td>
- <td width="20%" class="tabledata">1.892 (6)</td>
- <td width="30%" class="tabledata">C13-C17</td>
- <td width="20%" class="tabledata">1.362 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cr2-C1</td>
- <td width="20%" class="tabledata">1.910 (6)</td>
- <td width="30%" class="tabledata">C13-H13</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cr2-C6</td>
- <td width="20%" class="tabledata">2.048 (5)</td>
- <td width="30%" class="tabledata">C14-C15</td>
- <td width="20%" class="tabledata">1.417 (10)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-C1</td>
- <td width="20%" class="tabledata">1.135 (6)</td>
- <td width="30%" class="tabledata">C14-H14</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2-C2</td>
- <td width="20%" class="tabledata">1.146 (6)</td>
- <td width="30%" class="tabledata">C15-C16</td>
- <td width="20%" class="tabledata">1.368 (13)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C3</td>
- <td width="20%" class="tabledata">1.130 (6)</td>
- <td width="30%" class="tabledata">C15-H15</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C4</td>
- <td width="20%" class="tabledata">1.131 (6)</td>
- <td width="30%" class="tabledata">C16-C17</td>
- <td width="20%" class="tabledata">1.338 (12)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5-C5</td>
- <td width="20%" class="tabledata">1.141 (7)</td>
- <td width="30%" class="tabledata">C16-H16</td>
- <td width="20%" class="tabledata">0.9500</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-C6</td>
- <td width="20%" class="tabledata">1.271 (5)</td>
- <td width="30%" class="tabledata">C17-H17</td>
- <td width="20%" class="tabledata">0.9500</td>
- </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">O6-Zr1-Cl1</td>
- <td width="20%" class="tabledata">97.24 (10)</td>
- <td width="30%" class="tabledata">C3-Cr2-C6</td>
- <td width="20%" class="tabledata">87.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C16</td>
- <td width="20%" class="tabledata">130.2 (3)</td>
- <td width="30%" class="tabledata">C4-Cr2-C6</td>
- <td width="20%" class="tabledata">87.8 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C16</td>
- <td width="20%" class="tabledata">110.7 (3)</td>
- <td width="30%" class="tabledata">C1-Cr2-C6</td>
- <td width="20%" class="tabledata">88.58 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C17</td>
- <td width="20%" class="tabledata">100.8 (3)</td>
- <td width="30%" class="tabledata">C6-O6-Zr1</td>
- <td width="20%" class="tabledata">170.5 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C17</td>
- <td width="20%" class="tabledata">134.4 (2)</td>
- <td width="30%" class="tabledata">O1-C1-Cr2</td>
- <td width="20%" class="tabledata">178.0 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C17</td>
- <td width="20%" class="tabledata">31.5 (3)</td>
- <td width="30%" class="tabledata">O2-C2-Cr2</td>
- <td width="20%" class="tabledata">179.2 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C12</td>
- <td width="20%" class="tabledata">104.4 (2)</td>
- <td width="30%" class="tabledata">O3-C3-Cr2</td>
- <td width="20%" class="tabledata">178.3 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C12</td>
- <td width="20%" class="tabledata">133.79 (17)</td>
- <td width="30%" class="tabledata">O4-C4-Cr2</td>
- <td width="20%" class="tabledata">178.7 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C12</td>
- <td width="20%" class="tabledata">85.4 (3)</td>
- <td width="30%" class="tabledata">O5-C5-Cr2</td>
- <td width="20%" class="tabledata">177.9 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-Zr1-C12</td>
- <td width="20%" class="tabledata">80.9 (2)</td>
- <td width="30%" class="tabledata">O6-C6-C7</td>
- <td width="20%" class="tabledata">112.5 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C11</td>
- <td width="20%" class="tabledata">132.73 (19)</td>
- <td width="30%" class="tabledata">O6-C6-Cr2</td>
- <td width="20%" class="tabledata">123.2 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C11</td>
- <td width="20%" class="tabledata">106.9 (2)</td>
- <td width="30%" class="tabledata">C7-C6-Cr2</td>
- <td width="20%" class="tabledata">124.3 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C11</td>
- <td width="20%" class="tabledata">77.9 (3)</td>
- <td width="30%" class="tabledata">C6-C7-H7A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-Zr1-C11</td>
- <td width="20%" class="tabledata">90.6 (3)</td>
- <td width="30%" class="tabledata">C6-C7-H7B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-Zr1-C11</td>
- <td width="20%" class="tabledata">32.2 (2)</td>
- <td width="30%" class="tabledata">H7A-C7-H7B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C15</td>
- <td width="20%" class="tabledata">123.2 (2)</td>
- <td width="30%" class="tabledata">C6-C7-H7C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C15</td>
- <td width="20%" class="tabledata">82.4 (3)</td>
- <td width="30%" class="tabledata">H7A-C7-H7C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C15</td>
- <td width="20%" class="tabledata">32.1 (3)</td>
- <td width="30%" class="tabledata">H7B-C7-H7C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-Zr1-C15</td>
- <td width="20%" class="tabledata">52.7 (3)</td>
- <td width="30%" class="tabledata">C12-C8-C9</td>
- <td width="20%" class="tabledata">107.3 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-Zr1-C15</td>
- <td width="20%" class="tabledata">116.3 (3)</td>
- <td width="30%" class="tabledata">C12-C8-Zr1</td>
- <td width="20%" class="tabledata">73.3 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-Zr1-C15</td>
- <td width="20%" class="tabledata">100.2 (3)</td>
- <td width="30%" class="tabledata">C9-C8-Zr1</td>
- <td width="20%" class="tabledata">74.2 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C8</td>
- <td width="20%" class="tabledata">79.46 (18)</td>
- <td width="30%" class="tabledata">C12-C8-H8</td>
- <td width="20%" class="tabledata">126.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C8</td>
- <td width="20%" class="tabledata">119.22 (18)</td>
- <td width="30%" class="tabledata">C9-C8-H8</td>
- <td width="20%" class="tabledata">126.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C8</td>
- <td width="20%" class="tabledata">117.0 (3)</td>
- <td width="30%" class="tabledata">Zr1-C8-H8</td>
- <td width="20%" class="tabledata">118.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-Zr1-C8</td>
- <td width="20%" class="tabledata">105.2 (3)</td>
- <td width="30%" class="tabledata">C8-C9-C10</td>
- <td width="20%" class="tabledata">107.4 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-Zr1-C8</td>
- <td width="20%" class="tabledata">32.1 (2)</td>
- <td width="30%" class="tabledata">C8-C9-Zr1</td>
- <td width="20%" class="tabledata">73.5 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-Zr1-C8</td>
- <td width="20%" class="tabledata">53.3 (2)</td>
- <td width="30%" class="tabledata">C10-C9-Zr1</td>
- <td width="20%" class="tabledata">73.9 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-Zr1-C8</td>
- <td width="20%" class="tabledata">148.3 (3)</td>
- <td width="30%" class="tabledata">C8-C9-H9</td>
- <td width="20%" class="tabledata">126.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C9</td>
- <td width="20%" class="tabledata">89.1 (2)</td>
- <td width="30%" class="tabledata">C10-C9-H9</td>
- <td width="20%" class="tabledata">126.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C9</td>
- <td width="20%" class="tabledata">87.62 (17)</td>
- <td width="30%" class="tabledata">Zr1-C9-H9</td>
- <td width="20%" class="tabledata">118.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C9</td>
- <td width="20%" class="tabledata">130.9 (3)</td>
- <td width="30%" class="tabledata">C11-C10-C9</td>
- <td width="20%" class="tabledata">107.9 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-Zr1-C9</td>
- <td width="20%" class="tabledata">133.9 (2)</td>
- <td width="30%" class="tabledata">C11-C10-Zr1</td>
- <td width="20%" class="tabledata">73.4 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-Zr1-C9</td>
- <td width="20%" class="tabledata">53.1 (2)</td>
- <td width="30%" class="tabledata">C9-C10-Zr1</td>
- <td width="20%" class="tabledata">73.6 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-Zr1-C9</td>
- <td width="20%" class="tabledata">53.1 (2)</td>
- <td width="30%" class="tabledata">C11-C10-H10</td>
- <td width="20%" class="tabledata">126.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-Zr1-C9</td>
- <td width="20%" class="tabledata">147.1 (3)</td>
- <td width="30%" class="tabledata">C9-C10-H10</td>
- <td width="20%" class="tabledata">126.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-Zr1-C9</td>
- <td width="20%" class="tabledata">32.3 (2)</td>
- <td width="30%" class="tabledata">Zr1-C10-H10</td>
- <td width="20%" class="tabledata">118.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C10</td>
- <td width="20%" class="tabledata">121.38 (19)</td>
- <td width="30%" class="tabledata">C10-C11-C12</td>
- <td width="20%" class="tabledata">108.6 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C10</td>
- <td width="20%" class="tabledata">81.00 (17)</td>
- <td width="30%" class="tabledata">C10-C11-Zr1</td>
- <td width="20%" class="tabledata">75.1 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C10</td>
- <td width="20%" class="tabledata">103.6 (3)</td>
- <td width="30%" class="tabledata">C12-C11-Zr1</td>
- <td width="20%" class="tabledata">73.6 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-Zr1-C10</td>
- <td width="20%" class="tabledata">121.9 (3)</td>
- <td width="30%" class="tabledata">C10-C11-H11</td>
- <td width="20%" class="tabledata">125.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-Zr1-C10</td>
- <td width="20%" class="tabledata">52.9 (2)</td>
- <td width="30%" class="tabledata">C12-C11-H11</td>
- <td width="20%" class="tabledata">125.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-Zr1-C10</td>
- <td width="20%" class="tabledata">31.5 (2)</td>
- <td width="30%" class="tabledata">Zr1-C11-H11</td>
- <td width="20%" class="tabledata">117.6</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-Zr1-C10</td>
- <td width="20%" class="tabledata">114.7 (3)</td>
- <td width="30%" class="tabledata">C8-C12-C11</td>
- <td width="20%" class="tabledata">108.7 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-Zr1-C10</td>
- <td width="20%" class="tabledata">53.5 (2)</td>
- <td width="30%" class="tabledata">C8-C12-Zr1</td>
- <td width="20%" class="tabledata">74.6 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-Zr1-C10</td>
- <td width="20%" class="tabledata">32.5 (2)</td>
- <td width="30%" class="tabledata">C11-C12-Zr1</td>
- <td width="20%" class="tabledata">74.2 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C14</td>
- <td width="20%" class="tabledata">90.23 (19)</td>
- <td width="30%" class="tabledata">C8-C12-H12</td>
- <td width="20%" class="tabledata">125.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C14</td>
- <td width="20%" class="tabledata">85.7 (2)</td>
- <td width="30%" class="tabledata">C11-C12-H12</td>
- <td width="20%" class="tabledata">125.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C14</td>
- <td width="20%" class="tabledata">53.6 (3)</td>
- <td width="30%" class="tabledata">Zr1-C12-H12</td>
- <td width="20%" class="tabledata">117.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-Zr1-C14</td>
- <td width="20%" class="tabledata">52.9 (3)</td>
- <td width="30%" class="tabledata">C14-C13-C17</td>
- <td width="20%" class="tabledata">109.2 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-Zr1-C14</td>
- <td width="20%" class="tabledata">133.6 (2)</td>
- <td width="30%" class="tabledata">C14-C13-Zr1</td>
- <td width="20%" class="tabledata">73.8 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-Zr1-C14</td>
- <td width="20%" class="tabledata">130.8 (2)</td>
- <td width="30%" class="tabledata">C17-C13-Zr1</td>
- <td width="20%" class="tabledata">72.2 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-Zr1-C14</td>
- <td width="20%" class="tabledata">33.0 (2)</td>
- <td width="30%" class="tabledata">C14-C13-H13</td>
- <td width="20%" class="tabledata">125.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-Zr1-C14</td>
- <td width="20%" class="tabledata">153.9 (3)</td>
- <td width="30%" class="tabledata">C17-C13-H13</td>
- <td width="20%" class="tabledata">125.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-Zr1-C14</td>
- <td width="20%" class="tabledata">173.1 (2)</td>
- <td width="30%" class="tabledata">Zr1-C13-H13</td>
- <td width="20%" class="tabledata">120.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C10-Zr1-C14</td>
- <td width="20%" class="tabledata">146.9 (2)</td>
- <td width="30%" class="tabledata">C13-C14-C15</td>
- <td width="20%" class="tabledata">106.2 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-Zr1-C13</td>
- <td width="20%" class="tabledata">78.71 (18)</td>
- <td width="30%" class="tabledata">C13-C14-Zr1</td>
- <td width="20%" class="tabledata">74.9 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cl1-Zr1-C13</td>
- <td width="20%" class="tabledata">115.91 (19)</td>
- <td width="30%" class="tabledata">C15-C14-Zr1</td>
- <td width="20%" class="tabledata">73.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-Zr1-C13</td>
- <td width="20%" class="tabledata">52.3 (3)</td>
- <td width="30%" class="tabledata">C13-C14-H14</td>
- <td width="20%" class="tabledata">126.9</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-Zr1-C13</td>
- <td width="20%" class="tabledata">31.7 (2)</td>
- <td width="30%" class="tabledata">C15-C14-H14</td>
- <td width="20%" class="tabledata">126.9</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-Zr1-C13</td>
- <td width="20%" class="tabledata">108.2 (2)</td>
- <td width="30%" class="tabledata">Zr1-C14-H14</td>
- <td width="20%" class="tabledata">117.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-Zr1-C13</td>
- <td width="20%" class="tabledata">122.3 (2)</td>
- <td width="30%" class="tabledata">C16-C15-C14</td>
- <td width="20%" class="tabledata">107.0 (8)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-Zr1-C13</td>
- <td width="20%" class="tabledata">52.6 (3)</td>
- <td width="30%" class="tabledata">C16-C15-Zr1</td>
- <td width="20%" class="tabledata">72.9 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-Zr1-C13</td>
- <td width="20%" class="tabledata">122.5 (3)</td>
- <td width="30%" class="tabledata">C14-C15-Zr1</td>
- <td width="20%" class="tabledata">74.1 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-Zr1-C13</td>
- <td width="20%" class="tabledata">154.5 (3)</td>
- <td width="30%" class="tabledata">C16-C15-H15</td>
- <td width="20%" class="tabledata">126.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C10-Zr1-C13</td>
- <td width="20%" class="tabledata">153.4 (2)</td>
- <td width="30%" class="tabledata">C14-C15-H15</td>
- <td width="20%" class="tabledata">126.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C14-Zr1-C13</td>
- <td width="20%" class="tabledata">31.4 (2)</td>
- <td width="30%" class="tabledata">Zr1-C15-H15</td>
- <td width="20%" class="tabledata">118.6</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-Cr2-C5</td>
- <td width="20%" class="tabledata">89.1 (2)</td>
- <td width="30%" class="tabledata">C17-C16-C15</td>
- <td width="20%" class="tabledata">108.9 (8)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-Cr2-C3</td>
- <td width="20%" class="tabledata">93.4 (2)</td>
- <td width="30%" class="tabledata">C17-C16-Zr1</td>
- <td width="20%" class="tabledata">74.5 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-Cr2-C3</td>
- <td width="20%" class="tabledata">88.0 (3)</td>
- <td width="30%" class="tabledata">C15-C16-Zr1</td>
- <td width="20%" class="tabledata">75.0 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-Cr2-C4</td>
- <td width="20%" class="tabledata">91.1 (2)</td>
- <td width="30%" class="tabledata">C17-C16-H16</td>
- <td width="20%" class="tabledata">125.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-Cr2-C4</td>
- <td width="20%" class="tabledata">91.6 (3)</td>
- <td width="30%" class="tabledata">C15-C16-H16</td>
- <td width="20%" class="tabledata">125.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-Cr2-C4</td>
- <td width="20%" class="tabledata">175.4 (2)</td>
- <td width="30%" class="tabledata">Zr1-C16-H16</td>
- <td width="20%" class="tabledata">116.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-Cr2-C1</td>
- <td width="20%" class="tabledata">91.2 (2)</td>
- <td width="30%" class="tabledata">C16-C17-C13</td>
- <td width="20%" class="tabledata">108.7 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-Cr2-C1</td>
- <td width="20%" class="tabledata">176.2 (2)</td>
- <td width="30%" class="tabledata">C16-C17-Zr1</td>
- <td width="20%" class="tabledata">74.0 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-Cr2-C1</td>
- <td width="20%" class="tabledata">88.2 (2)</td>
- <td width="30%" class="tabledata">C13-C17-Zr1</td>
- <td width="20%" class="tabledata">76.1 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-Cr2-C1</td>
- <td width="20%" class="tabledata">92.2 (2)</td>
- <td width="30%" class="tabledata">C16-C17-H17</td>
- <td width="20%" class="tabledata">125.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-Cr2-C6</td>
- <td width="20%" class="tabledata">178.9 (2)</td>
- <td width="30%" class="tabledata">C13-C17-H17</td>
- <td width="20%" class="tabledata">125.6</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-Cr2-C6</td>
- <td width="20%" class="tabledata">91.2 (2)</td>
- <td width="30%" class="tabledata">Zr1-C17-H17</td>
- <td width="20%" class="tabledata">116.3</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">
- C16-H16···Cl1<sup>i</sup></td>
- <td width="15%" class="tabledata">0.95</td>
- <td width="15%" class="tabledata">2.74</td>
- <td width="15%" class="tabledata">3.581 (8)</td>
- <td width="15%" class="tabledata">149.</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
- <i>y</i>?1/2, ?<i>z</i>+3/2.</td>
- </tr>
- </table>
- </div>
- <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
- <div class="tablewrapgeomshort"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
- Selected 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">
- <tr>
- <td width="30%" class="tabledata">Zr1-O6</td>
- <td width="20%" class="tabledata">2.041 (3)</td>
- <td width="30%" class="tabledata">O6-C6</td>
- <td width="20%" class="tabledata">1.271 (5)</td>
- </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">C6-O6-Zr1</td>
- <td width="20%" class="tabledata">170.5 (3)</td>
- <td width="30%" class="tabledata"/>
- <td width="20%" class="tabledata"/>
- </tr>
- </table>
- </div>
- <!-- endtablewrapgeomshortdiv -->
- <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 2</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">
- C16-H16···Cl1<sup>i</sup></td>
- <td width="15%" class="tabledata">0.95</td>
- <td width="15%" class="tabledata">2.74</td>
- <td width="15%" class="tabledata">3.581 (8)</td>
- <td width="15%" class="tabledata">149.</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
- <i>y</i>?1/2, ?<i>z</i>+3/2.</td>
- </tr>
- </table>
- </div>
- <!-- endtablewraphbondsshortdiv -->
- </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>We thank the NRF, the University of Stellenbosch and the
- University of Johannesburg for financial support.</p>
- </div>
- <!-- endacknowledgementsdiv -->
- <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2691bdy.html#References">references</a></div>
- <!-- endreferencesdiv -->
- <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 -->
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- Westrip, S. P. (2009). <i>publCIF</i>. In preparation.<br/>
- <br/>
- </p>
- </div>
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