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  38<h1 class="suptitle">supplementary materials</h1>
  39
  40<br/>
  41<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&amp;Qmime=cif">
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  44
  45<div class="bibline">
  46<p><i>Acta Cryst.</i> (2009). E<b>65</b>,
  47m125����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808042621">doi:10.1107/S1600536808042621</a>
  48]</p>
  49</div>
  50
  51<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>
  52
  53<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Esterhuysen,%20C.">
  54C. Esterhuysen</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Retief,%20L.">
  55L. Retief</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kruger,%20G.J.">
  56G. J. Kruger</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Cronje,%20S.">
  57S. Cronje</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Raubenheimer,%20H.G.">
  58H. G. Raubenheimer</a></h3>
  59
  60<div class="abstract"><a id="abstract" name="abstract"/> 
  61
  62<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  63</div>
  64
  65<!-- endheading2div -->
  66<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,
  67with a (pentacarbonylchromium)oxymethylcarbene group coordinating
  68as a monodentate ligand to the zirconocene chloride. <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/>-Delocalization through the
  69Zr-O-C=Cr unit is indicated by a short Zr-O distance
  70[2.041�(3)��] and a nearly linear Zr-O-C angle
  71[170.5�(3)�]. Molecules are aligned with their molecular
  72planes (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
  73zigzag chains of molecules propagating parallel to the <span class="it"><i>b</i></span> axis.</p>
  74</div>
  75
  76<!-- endabstractdiv -->
  77<div class="contentslist">
  78<ul>
  79<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  80
  81<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  82
  83<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  84
  85<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  86
  87<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  88
  89<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  90
  91<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](�-1-
  92oxidoethylene-1:2<span style="font-family:Times">?</span><sup>2</sup>O:C)chromiumzirconium</a>
  93
  94
  95<ul>
  96<li><a title="Crystal data" href="#crystaldata1">Crystal
  97data</a></li>
  98
  99<li><a title="Data collection" href="#datacollection1">Data
 100collection</a></li>
 101
 102<li><a title="Refinement data" href="#refinementdata1">Refinement
 103data</a></li>
 104
 105<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 106
 107<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 108coordinates</a></li>
 109
 110<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 111
 112<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 113
 114<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 115
 116<li class="ligeomshort"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 117
 118<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 119</ul>
 120</li>
 121
 122<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 123
 124<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 125</ul>
 126</div>
 127
 128<!-- endcontentslistdiv -->
 129<div class="comment"><a id="comment" name="comment"/> 
 130
 131<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 132</div>
 133
 134<!-- endheading2div -->
 135<p>Since Cp<sub>2</sub>TiCl<sub>2</sub> was shown to polymerize
 136ethylene when activated by methylaluminoxane, MAO (Sinn <i>et
 137al.</i>, 1980), derivatives of this compound have been synthesized
 138where a Cl ligand was replaced by a monodentate anionic
 139Fischer-type carbene ligand (Barluenga and Fa�an�s,
 1402000). We have shown that zirconocene equivalents of this family of
 141homogeneous catalysts,
 142Cp<sub>2</sub>Zr(Cl)OC(<i>R</i>)<i>M</i>(CO)<sub>5</sub> (where
 143<i>M</i> = W or Cr), catalyze the oligomerization of 1-pentene, as
 144well as the copolymerization of ethene and 1-pentene, in the
 145presence of MAO (Luruli <i>et al.</i>, 2004; Luruli <i>et al.</i>,
 1462006). Herein we report the crystal structure of the title
 147zirconocene complex, (I).</p>
 148
 149<p>In the molecular structure the Zr-O and O-C distances are
 150similar to those found in the equivalent tungsten pentacarbonyl
 151complex (Esterhuysen, Nel &amp; Cronje, 2008). The Zr-O-C angle, on
 152the other hand, is less linear than the previously published
 153tungsten structure [177.4�(7)�], but similar to the
 154hafnocene complex
 155W(CO)<sub>5</sub>C(C<sub>6</sub>H<sub>5</sub>)OHf(C<sub>5</sub>H<sub>
 1565</sub>)<sub>2</sub>Cl (Esterhuysen, Neveling <i>et al.</i>, 2008),
 157where the Hf-O-C angle deviates slightly more from linearity
 158[171.4�(3)�]. These results are indicative of <span style="font-family:Times">?</span> delocalization through the
 159Zr-O-C = W unit.</p>
 160
 161<p>Molecules are linked by C-H���Cl interactions
 162into zigzag chains along the <i>b</i> axis. All molecules in a
 163chain point in the same direction, with their molecular planes
 164parallel. Neighbouring chains in the a-direction have the same
 165orientation, thus forming a layer parallel to the <i>ab</i>-plane.
 166Molecules in neighbouring layers in the c-direction have
 167alternating orientations.</p>
 168</div>
 169
 170<!-- endcommentdiv -->
 171<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 172
 173<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 174</div>
 175
 176<!-- endheading2div -->
 177<p>For related literature regarding catalytic data of the title
 178compound, see: Sinn <i>et al.</i> (1980); Luruli <i>et al.</i>
 179(2004, 2006). For other cases of anionic Fischer-type carbenes
 180being used as monodentate ligands, see: Barluenga &amp;
 181Fa�an�s (2000). For comparable structures, see:
 182Esterhuysen, Nel &amp; Cronje (2008); Esterhuysen, Neveling <i>et
 183al.</i> (2008).</p>
 184</div>
 185
 186<!-- endrelatedliteraturediv -->
 187<div class="experimental"><a id="experimental" name="experimental"/> 
 188
 189<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 190</div>
 191
 192<!-- endheading2div -->
 193<p>A solution of LiCH<sub>3</sub> (11 ml, 1.5<i>M</i> in
 194diethylether, 16.5 mmol) in 10 ml diethylether was added to a well
 195stirred suspension of Cr(CO)<sub>6</sub> (3.30 g, 15.0 mmol) in 100
 196ml of diethylether over the period of 1.5 h. The mixture was
 197stripped of solvent <i>in vacuo</i>. The residue was dried for 3 h,
 198extracted with cold (273 K), degassed water (1 � 40 ml, 2
 199� 20 ml) and the formed solution filtered. The aqueous
 200solution was treated with a solution of [NEt<sub>4</sub>]Cl (2.49
 201g, 15 mmol) in cold, degassed water (4 ml) and the formed
 202precipitate was isolated and dried overnight <i>in vacuo</i>. The
 203precipitate was dissolved in warm CH<sub>2</sub>Cl<sub>2</sub> (5
 204ml) layered with penatne and cooled to 258 K to yield yellow
 205crystals of (CO)<sub>5</sub>Cr{=C(Me)O}[NEt<sub>4</sub>]. A
 206solution of 0.61 g (2.0 mmol) of the product in 30 ml of
 207CH<sub>2</sub>Cl<sub>2</sub> was added to a solution of
 208Cp<sub>2</sub>ZrCl<sub>2</sub> (0.58 g, 2.0 mmol) in 70 ml of
 209diethylether at 233 K over a period of 40 min. AgBF<sub>4</sub>
 210(0.39 g, 2.0 mmol) was then added to the mixture and stirred for an
 211hour at 233 K. After reaching room temperature the solvent was
 212removed in vacuo and the residue extracted in 5 portions of 10 ml
 213of toluene. The extract was filtered, and the filtrate dried over
 214anhydrous MgSO<sub>4</sub>. The solution was layered with pentane
 215and kept at 258 K to yield orange crystals suitable for X-ray
 216diffraction analysis.</p>
 217</div>
 218
 219<!-- endexperimentaldiv -->
 220<div class="refinement"><a id="refinement" name="refinement"/> 
 221
 222<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 223</div>
 224
 225<!-- endheading2div -->
 226<p>H atoms were positioned geometrically, with C-H = 0.95 �
 227and 0.98 �, and constrained to ride on their parent atoms,
 228with <i>U</i><sub>iso</sub>(H) = 1.2 or
 2291.5<i>U</i><sub>eq</sub>(C). Large anisotropy on atoms C16 and C17
 230suggests the presence of disorder in the C13-C17 Cp ring, however
 231this could not be modeled. Highest peak: 1.03 � from Zr1;
 232deepest hole: 1.04 � from Zr1.</p>
 233</div>
 234
 235<!-- endrefinementdiv -->
 236<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 237
 238<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 239</div>
 240
 241<!-- endheading2div -->
 242<p>Data collection: PWPC (Gomm, 1998); cell refinement: PWPC (Gomm,
 2431998); data reduction: <i>Xtal3</i>.4 (Hall <i>et al.</i>, 1995);
 244program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick,
 2452008); program(s) used to refine structure: <i>SHELXL97</i>
 246(Sheldrick, 2008); molecular graphics: <i>X-SEED</i> (Barbour,
 2472001; Atwood &amp; Barbour, 2003); software used to prepare
 248material for publication: publCIF (Westrip, 2009).</p>
 249</div>
 250
 251<!-- endcomputingdetailsdiv -->
 252<div class="schemes"><a href="./at2691scheme1.gif"/></div>
 253
 254<!-- endschemesdiv -->
 255<div class="figures"><a id="figures" name="figures"/> 
 256
 257<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 258</div>
 259
 260<!-- endheading2div -->
 261<table style="table-layout:fixed" width="100%" class="nodecs">
 262<colgroup span="2">
 263<col width="110"/>
 264<col/></colgroup>
 265
 266<tr>
 267<td class="nodecs" align="center" width="110"><a href="./at2691fig1.html"><img width="100" src="./at2691fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 268<td class="nodecs" valign="middle">Fig. 1. The molecular structure
 269of (I) showing the atomic labelling scheme and displacement
 270ellipsoids drawn at the 50% probability level. </td>
 271</tr>
 272
 273<tr>
 274<td class="nodecs" align="center" width="110"><a href="./at2691fig2.html"><img width="100" src="./at2691fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
 275<td class="nodecs" valign="middle">Fig. 2. A portion of the packing
 276diagram showing zigzag chains of molecules forming a layer
 277perpendicular to the <i>c</i> axis. </td>
 278</tr>
 279</table>
 280</div>
 281
 282<!-- endfiguresdiv -->
 283<div class="datablock1">
 284<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](�-1-
 285oxidoethylene-1:2<span style="font-family:Times">?</span><sup>2</sup>O:C)chromiumzirconium
 286<span class="toplink"><a class="buttons" href="#top">top</a></span>
 287<!-- endtoplinkspan -->
 288</div>
 289
 290<!-- endheading2div -->
 291<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 292<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 293<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 294<colgroup span="2">
 295<col width="50%"/>
 296<col width="50%"/></colgroup>
 297
 298<tr>
 299<td width="50%" class="tabledata">
 300[CrZr(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O)Cl(CO)<sub>
 3015</sub>]</td>
 302<td width="50%" class="tabledata"><i>F</i>(000) = 976</td>
 303</tr>
 304
 305<tr>
 306<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 307491.94</td>
 308<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.686 Mg
 309m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 310</tr>
 311
 312<tr>
 313<td width="50%" class="tabledata">Monoclinic,
 314<i>P</i>2<sub>1</sub>/<i>c</i></td>
 315<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <span style="font-family:Times">?</span> = 0.71073 �</td>
 316</tr>
 317
 318<tr>
 319<td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
 320<td width="50%" class="tabledata">Cell parameters from 48
 321reflections</td>
 322</tr>
 323
 324<tr>
 325<td width="50%" class="tabledata"><i>a</i> = 12.7395 (7)
 326</td>
 327<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2-17�</td>
 328</tr>
 329
 330<tr>
 331<td width="50%" class="tabledata"><i>b</i> = 12.1117 (6)
 332</td>
 333<td width="50%" class="tabledata">� = 1.27 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 334</tr>
 335
 336<tr>
 337<td width="50%" class="tabledata"><i>c</i> = 12.7859 (7)
 338</td>
 339<td width="50%" class="tabledata"><i>T</i> = 173 K</td>
 340</tr>
 341
 342<tr>
 343<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.826 (5)�</td>
 344<td width="50%" class="tabledata">Plate, orange</td>
 345</tr>
 346
 347<tr>
 348<td width="50%" class="tabledata"><i>V</i> = 1937.71 (18)
 349<sup>3</sup></td>
 350<td width="50%" class="tabledata">0.30 � 0.28 � 0.08
 351mm</td>
 352</tr>
 353
 354<tr>
 355<td width="50%" class="tabledata"><i>Z</i> = 4</td>
 356<td width="50%" class="tabledata"/>
 357</tr>
 358</table>
 359
 360<!-- endtabledatatable -->
 361</div>
 362
 363<!-- endtablewrapcrystaldatalongdiv -->
 364<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 365collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 366<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 367<colgroup span="2">
 368<col width="50%"/>
 369<col width="50%"/></colgroup>
 370
 371<tr>
 372<td width="50%" class="tabledata">Philips PW1100<br/>
 373diffractometer</td>
 374<td width="50%" class="tabledata">2332 reflections with <i>I</i>
 375&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 376</tr>
 377
 378<tr>
 379<td width="50%" class="tabledata">Radiation source: fine-focus
 380sealed tube</td>
 381<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3820.000</td>
 383</tr>
 384
 385<tr>
 386<td width="50%" class="tabledata">graphite</td>
 387<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> = 25.0�,
 388<span style="font-family:Times">?</span><sub>min</sub> =
 3892.3�</td>
 390</tr>
 391
 392<tr>
 393<td width="50%" class="tabledata"><span style="font-family:Times">?</span>-2<span style="font-family:Times">?</span> scans</td>
 394<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>15<span style="font-family:Times">?</span>14</td>
 395</tr>
 396
 397<tr>
 398<td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
 399(North <i>et al.</i>, 1968)</td>
 400<td width="50%" class="tabledata"><i>k</i> = 0<span style="font-family:Times">?</span>14</td>
 401</tr>
 402
 403<tr>
 404<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.68,
 405<i>T</i><sub>max</sub> = 0.88</td>
 406<td width="50%" class="tabledata"><i>l</i> = 0<span style="font-family:Times">?</span>15</td>
 407</tr>
 408
 409<tr>
 410<td width="50%" class="tabledata">3423 measured reflections</td>
 411<td width="50%" class="tabledata">3 standard reflections every 50
 412reflections</td>
 413</tr>
 414
 415<tr>
 416<td width="50%" class="tabledata">3423 independent reflections</td>
 417<td width="50%" class="tabledata">intensity decay: none</td>
 418</tr>
 419</table>
 420
 421<!-- endtabledatatable -->
 422</div>
 423
 424<!-- endtablewrapdatacollectionlongdiv -->
 425<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 426<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 427<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 428<colgroup span="2">
 429<col width="50%"/>
 430<col width="50%"/></colgroup>
 431
 432<tr>
 433<td width="50%" class="tabledata">Refinement on
 434<i>F</i><sup>2</sup></td>
 435<td width="50%" class="tabledata">Primary atom site location:
 436structure-invariant direct methods</td>
 437</tr>
 438
 439<tr>
 440<td width="50%" class="tabledata">Least-squares matrix: full</td>
 441<td width="50%" class="tabledata">Secondary atom site location:
 442difference Fourier map</td>
 443</tr>
 444
 445<tr>
 446<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 447&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4480.039</td>
 449<td width="50%" class="tabledata">Hydrogen site location: inferred
 450from neighbouring sites</td>
 451</tr>
 452
 453<tr>
 454<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 4550.109</td>
 456<td width="50%" class="tabledata">H-atom parameters
 457constrained</td>
 458</tr>
 459
 460<tr>
 461<td width="50%" class="tabledata"><i>S</i> = 1.06</td>
 462<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>
 4632</sup>) + (0.053<i>P</i>)<sup>2</sup>]<br/>
 464where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4652<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 466</tr>
 467
 468<tr>
 469<td width="50%" class="tabledata">3423 reflections</td>
 470<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
 4710.001</td>
 472</tr>
 473
 474<tr>
 475<td width="50%" class="tabledata">235 parameters</td>
 476<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.55 e
 477<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 478</tr>
 479
 480<tr>
 481<td width="50%" class="tabledata">0 restraints</td>
 482<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.58 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 483</tr>
 484</table>
 485
 486<!-- endtabledatatable -->
 487</div>
 488
 489<!-- endtablewraprefinementdatalongdiv -->
 490<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 491<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 492<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 493<colgroup span="2">
 494<col width="50%"/>
 495<col width="50%"/></colgroup>
 496
 497<tr>
 498<td width="50%" class="tabledata">
 499[CrZr(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O)Cl(CO)<sub>
 5005</sub>]</td>
 501<td width="50%" class="tabledata"><i>V</i> = 1937.71 (18)
 502<sup>3</sup></td>
 503</tr>
 504
 505<tr>
 506<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 507491.94</td>
 508<td width="50%" class="tabledata"><i>Z</i> = 4</td>
 509</tr>
 510
 511<tr>
 512<td width="50%" class="tabledata">Monoclinic,
 513<i>P</i>2<sub>1</sub>/<i>c</i></td>
 514<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation</td>
 515</tr>
 516
 517<tr>
 518<td width="50%" class="tabledata"><i>a</i> = 12.7395 (7)
 519</td>
 520<td width="50%" class="tabledata">� = 1.27 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 521</tr>
 522
 523<tr>
 524<td width="50%" class="tabledata"><i>b</i> = 12.1117 (6)
 525</td>
 526<td width="50%" class="tabledata"><i>T</i> = 173 K</td>
 527</tr>
 528
 529<tr>
 530<td width="50%" class="tabledata"><i>c</i> = 12.7859 (7)
 531</td>
 532<td width="50%" class="tabledata">0.30 � 0.28 � 0.08
 533mm</td>
 534</tr>
 535
 536<tr>
 537<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.826 (5)�</td>
 538<td width="50%" class="tabledata"/>
 539</tr>
 540</table>
 541
 542<!-- endtabledatatable -->
 543</div>
 544
 545<!-- endtablewrapcrystaldatashortdiv -->
 546<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 547collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 548<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 549<colgroup span="2">
 550<col width="50%"/>
 551<col width="50%"/></colgroup>
 552
 553<tr>
 554<td width="50%" class="tabledata">Philips PW1100<br/>
 555diffractometer</td>
 556<td width="50%" class="tabledata">2332 reflections with <i>I</i>
 557&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 558</tr>
 559
 560<tr>
 561<td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
 562(North <i>et al.</i>, 1968)</td>
 563<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5640.000</td>
 565</tr>
 566
 567<tr>
 568<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.68,
 569<i>T</i><sub>max</sub> = 0.88</td>
 570<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 57125.0�</td>
 572</tr>
 573
 574<tr>
 575<td width="50%" class="tabledata">3423 measured reflections</td>
 576<td width="50%" class="tabledata">3 standard reflections every 50
 577reflections</td>
 578</tr>
 579
 580<tr>
 581<td width="50%" class="tabledata">3423 independent reflections</td>
 582<td width="50%" class="tabledata">intensity decay: none</td>
 583</tr>
 584</table>
 585
 586<!-- endtabledatatable -->
 587</div>
 588
 589<!-- endtablewrapdatacollectionshortdiv -->
 590<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 591<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 592<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 593<colgroup span="2">
 594<col width="50%"/>
 595<col width="50%"/></colgroup>
 596
 597<tr>
 598<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 599&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 6000.039</td>
 601<td width="50%" class="tabledata">0 restraints</td>
 602</tr>
 603
 604<tr>
 605<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 6060.109</td>
 607<td width="50%" class="tabledata">H-atom parameters
 608constrained</td>
 609</tr>
 610
 611<tr>
 612<td width="50%" class="tabledata"><i>S</i> = 1.06</td>
 613<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.55 e
 614<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 615</tr>
 616
 617<tr>
 618<td width="50%" class="tabledata">3423 reflections</td>
 619<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.58 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 620</tr>
 621
 622<tr>
 623<td width="50%" class="tabledata">235 parameters</td>
 624<td width="50%" class="tabledata"/>
 625</tr>
 626</table>
 627
 628<!-- endtabledatatable -->
 629</div>
 630
 631<!-- endtablewraprefinementdatashortdiv -->
 632<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 633details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 634<table style="table-layout:fixed" width="100%" class="tabledata">
 635<tr>
 636<td class="tabledata">
 637<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
 638dihedral angle between two l.s. planes) are estimated using the
 639full covariance matrix. The cell e.s.d.'s are taken into
 640account individually in the estimation of e.s.d.'s in
 641distances, angles and torsion angles; correlations between
 642e.s.d.'s in cell parameters are only used when they are defined
 643by crystal symmetry. An approximate (isotropic) treatment of cell
 644e.s.d.'s is used for estimating e.s.d.'s involving l.s.
 645planes.</p>
 646</td>
 647</tr>
 648
 649<tr>
 650<td class="tabledata">
 651<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 652ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 653goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 654conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 655<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 656threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 657used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 658not relevant to the choice of reflections for refinement.
 659<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 660about twice as large as those based on <i>F</i>, and <i>R</i>-
 661factors based on ALL data will be even larger.</p>
 662</td>
 663</tr>
 664</table>
 665</div>
 666
 667<!-- endspecialdetailsdiv -->
 668<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 669equivalent isotropic displacement parameters
 670(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 671<!-- endtoplinkspan -->
 672<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 673<tr>
 674<td class="tabledata"/>
 675<td class="tabledata"><i>x</i></td>
 676<td class="tabledata"><i>y</i></td>
 677<td class="tabledata"><i>z</i></td>
 678<td class="tabledata">
 679<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 680<td class="tabledata"/>
 681</tr>
 682
 683<tr>
 684<td class="tabledata">Zr1</td>
 685<td class="tabledata">0.67690 (3)</td>
 686<td class="tabledata">0.45977 (3)</td>
 687<td class="tabledata">0.79870 (3)</td>
 688<td class="tabledata">0.03838 (16)</td>
 689<td class="tabledata"/>
 690</tr>
 691
 692<tr>
 693<td class="tabledata">Cr2</td>
 694<td class="tabledata">0.82371 (6)</td>
 695<td class="tabledata">0.82936 (6)</td>
 696<td class="tabledata">0.79664 (6)</td>
 697<td class="tabledata">0.0441 (2)</td>
 698<td class="tabledata"/>
 699</tr>
 700
 701<tr>
 702<td class="tabledata">Cl1</td>
 703<td class="tabledata">0.51592 (14)</td>
 704<td class="tabledata">0.56328 (16)</td>
 705<td class="tabledata">0.80604 (18)</td>
 706<td class="tabledata">0.1054 (7)</td>
 707<td class="tabledata"/>
 708</tr>
 709
 710<tr>
 711<td class="tabledata">O1</td>
 712<td class="tabledata">0.6062 (3)</td>
 713<td class="tabledata">0.7896 (4)</td>
 714<td class="tabledata">0.6561 (3)</td>
 715<td class="tabledata">0.0785 (12)</td>
 716<td class="tabledata"/>
 717</tr>
 718
 719<tr>
 720<td class="tabledata">O2</td>
 721<td class="tabledata">0.7878 (4)</td>
 722<td class="tabledata">1.0760 (3)</td>
 723<td class="tabledata">0.7936 (4)</td>
 724<td class="tabledata">0.1005 (16)</td>
 725<td class="tabledata"/>
 726</tr>
 727
 728<tr>
 729<td class="tabledata">O3</td>
 730<td class="tabledata">0.7167 (4)</td>
 731<td class="tabledata">0.7914 (4)</td>
 732<td class="tabledata">0.9852 (4)</td>
 733<td class="tabledata">0.1065 (17)</td>
 734<td class="tabledata"/>
 735</tr>
 736
 737<tr>
 738<td class="tabledata">O4</td>
 739<td class="tabledata">0.9358 (4)</td>
 740<td class="tabledata">0.8437 (4)</td>
 741<td class="tabledata">0.6086 (4)</td>
 742<td class="tabledata">0.0886 (14)</td>
 743<td class="tabledata"/>
 744</tr>
 745
 746<tr>
 747<td class="tabledata">O5</td>
 748<td class="tabledata">1.0309 (4)</td>
 749<td class="tabledata">0.8682 (5)</td>
 750<td class="tabledata">0.9517 (4)</td>
 751<td class="tabledata">0.1162 (19)</td>
 752<td class="tabledata"/>
 753</tr>
 754
 755<tr>
 756<td class="tabledata">O6</td>
 757<td class="tabledata">0.7769 (3)</td>
 758<td class="tabledata">0.5916 (3)</td>
 759<td class="tabledata">0.8006 (3)</td>
 760<td class="tabledata">0.0532 (9)</td>
 761<td class="tabledata"/>
 762</tr>
 763
 764<tr>
 765<td class="tabledata">C1</td>
 766<td class="tabledata">0.6880 (4)</td>
 767<td class="tabledata">0.8052 (4)</td>
 768<td class="tabledata">0.7069 (4)</td>
 769<td class="tabledata">0.0492 (12)</td>
 770<td class="tabledata"/>
 771</tr>
 772
 773<tr>
 774<td class="tabledata">C2</td>
 775<td class="tabledata">0.8007 (5)</td>
 776<td class="tabledata">0.9823 (5)</td>
 777<td class="tabledata">0.7944 (4)</td>
 778<td class="tabledata">0.0631 (15)</td>
 779<td class="tabledata"/>
 780</tr>
 781
 782<tr>
 783<td class="tabledata">C3</td>
 784<td class="tabledata">0.7572 (5)</td>
 785<td class="tabledata">0.8072 (5)</td>
 786<td class="tabledata">0.9152 (5)</td>
 787<td class="tabledata">0.0627 (15)</td>
 788<td class="tabledata"/>
 789</tr>
 790
 791<tr>
 792<td class="tabledata">C4</td>
 793<td class="tabledata">0.8933 (4)</td>
 794<td class="tabledata">0.8394 (4)</td>
 795<td class="tabledata">0.6786 (5)</td>
 796<td class="tabledata">0.0566 (13)</td>
 797<td class="tabledata"/>
 798</tr>
 799
 800<tr>
 801<td class="tabledata">C5</td>
 802<td class="tabledata">0.9534 (5)</td>
 803<td class="tabledata">0.8515 (5)</td>
 804<td class="tabledata">0.8931 (5)</td>
 805<td class="tabledata">0.0689 (16)</td>
 806<td class="tabledata"/>
 807</tr>
 808
 809<tr>
 810<td class="tabledata">C6</td>
 811<td class="tabledata">0.8496 (4)</td>
 812<td class="tabledata">0.6625 (4)</td>
 813<td class="tabledata">0.7962 (4)</td>
 814<td class="tabledata">0.0449 (11)</td>
 815<td class="tabledata"/>
 816</tr>
 817
 818<tr>
 819<td class="tabledata">C7</td>
 820<td class="tabledata">0.9547 (4)</td>
 821<td class="tabledata">0.6101 (5)</td>
 822<td class="tabledata">0.7899 (6)</td>
 823<td class="tabledata">0.086 (2)</td>
 824<td class="tabledata"/>
 825</tr>
 826
 827<tr>
 828<td class="tabledata">H7A</td>
 829<td class="tabledata">1.0080</td>
 830<td class="tabledata">0.6678</td>
 831<td class="tabledata">0.7871</td>
 832<td class="tabledata">0.129*</td>
 833<td class="tabledata"/>
 834</tr>
 835
 836<tr>
 837<td class="tabledata">H7B</td>
 838<td class="tabledata">0.9469</td>
 839<td class="tabledata">0.5645</td>
 840<td class="tabledata">0.7256</td>
 841<td class="tabledata">0.129*</td>
 842<td class="tabledata"/>
 843</tr>
 844
 845<tr>
 846<td class="tabledata">H7C</td>
 847<td class="tabledata">0.9780</td>
 848<td class="tabledata">0.5639</td>
 849<td class="tabledata">0.8528</td>
 850<td class="tabledata">0.129*</td>
 851<td class="tabledata"/>
 852</tr>
 853
 854<tr>
 855<td class="tabledata">C8</td>
 856<td class="tabledata">0.8066 (5)</td>
 857<td class="tabledata">0.4232 (6)</td>
 858<td class="tabledata">0.9667 (5)</td>
 859<td class="tabledata">0.0733 (18)</td>
 860<td class="tabledata"/>
 861</tr>
 862
 863<tr>
 864<td class="tabledata">H8</td>
 865<td class="tabledata">0.8737</td>
 866<td class="tabledata">0.4599</td>
 867<td class="tabledata">0.9772</td>
 868<td class="tabledata">0.088*</td>
 869<td class="tabledata"/>
 870</tr>
 871
 872<tr>
 873<td class="tabledata">C9</td>
 874<td class="tabledata">0.7144 (6)</td>
 875<td class="tabledata">0.4611 (5)</td>
 876<td class="tabledata">0.9977 (4)</td>
 877<td class="tabledata">0.0769 (19)</td>
 878<td class="tabledata"/>
 879</tr>
 880
 881<tr>
 882<td class="tabledata">H9</td>
 883<td class="tabledata">0.7065</td>
 884<td class="tabledata">0.5287</td>
 885<td class="tabledata">1.0332</td>
 886<td class="tabledata">0.092*</td>
 887<td class="tabledata"/>
 888</tr>
 889
 890<tr>
 891<td class="tabledata">C10</td>
 892<td class="tabledata">0.6349 (5)</td>
 893<td class="tabledata">0.3814 (6)</td>
 894<td class="tabledata">0.9672 (4)</td>
 895<td class="tabledata">0.0758 (18)</td>
 896<td class="tabledata"/>
 897</tr>
 898
 899<tr>
 900<td class="tabledata">H10</td>
 901<td class="tabledata">0.5635</td>
 902<td class="tabledata">0.3850</td>
 903<td class="tabledata">0.9787</td>
 904<td class="tabledata">0.091*</td>
 905<td class="tabledata"/>
 906</tr>
 907
 908<tr>
 909<td class="tabledata">C11</td>
 910<td class="tabledata">0.6779 (6)</td>
 911<td class="tabledata">0.2982 (5)</td>
 912<td class="tabledata">0.9184 (5)</td>
 913<td class="tabledata">0.0762 (19)</td>
 914<td class="tabledata"/>
 915</tr>
 916
 917<tr>
 918<td class="tabledata">H11</td>
 919<td class="tabledata">0.6414</td>
 920<td class="tabledata">0.2335</td>
 921<td class="tabledata">0.8893</td>
 922<td class="tabledata">0.091*</td>
 923<td class="tabledata"/>
 924</tr>
 925
 926<tr>
 927<td class="tabledata">C12</td>
 928<td class="tabledata">0.7831 (6)</td>
 929<td class="tabledata">0.3228 (5)</td>
 930<td class="tabledata">0.9179 (5)</td>
 931<td class="tabledata">0.0711 (17)</td>
 932<td class="tabledata"/>
 933</tr>
 934
 935<tr>
 936<td class="tabledata">H12</td>
 937<td class="tabledata">0.8315</td>
 938<td class="tabledata">0.2779</td>
 939<td class="tabledata">0.8887</td>
 940<td class="tabledata">0.085*</td>
 941<td class="tabledata"/>
 942</tr>
 943
 944<tr>
 945<td class="tabledata">C13</td>
 946<td class="tabledata">0.7269 (6)</td>
 947<td class="tabledata">0.4442 (6)</td>
 948<td class="tabledata">0.6179 (5)</td>
 949<td class="tabledata">0.081 (2)</td>
 950<td class="tabledata"/>
 951</tr>
 952
 953<tr>
 954<td class="tabledata">H13</td>
 955<td class="tabledata">0.7843</td>
 956<td class="tabledata">0.4867</td>
 957<td class="tabledata">0.6012</td>
 958<td class="tabledata">0.097*</td>
 959<td class="tabledata"/>
 960</tr>
 961
 962<tr>
 963<td class="tabledata">C14</td>
 964<td class="tabledata">0.6228 (6)</td>
 965<td class="tabledata">0.4758 (6)</td>
 966<td class="tabledata">0.6006 (5)</td>
 967<td class="tabledata">0.084 (2)</td>
 968<td class="tabledata"/>
 969</tr>
 970
 971<tr>
 972<td class="tabledata">H14</td>
 973<td class="tabledata">0.5943</td>
 974<td class="tabledata">0.5445</td>
 975<td class="tabledata">0.5727</td>
 976<td class="tabledata">0.100*</td>
 977<td class="tabledata"/>
 978</tr>
 979
 980<tr>
 981<td class="tabledata">C15</td>
 982<td class="tabledata">0.5653 (7)</td>
 983<td class="tabledata">0.3857 (10)</td>
 984<td class="tabledata">0.6326 (6)</td>
 985<td class="tabledata">0.119 (3)</td>
 986<td class="tabledata"/>
 987</tr>
 988
 989<tr>
 990<td class="tabledata">H15</td>
 991<td class="tabledata">0.4901</td>
 992<td class="tabledata">0.3814</td>
 993<td class="tabledata">0.6282</td>
 994<td class="tabledata">0.142*</td>
 995<td class="tabledata"/>
 996</tr>
 997
 998<tr>
 999<td class="tabledata">C16</td>
1000<td class="tabledata">0.6386 (11)</td>
1001<td class="tabledata">0.3060 (7)</td>
1002<td class="tabledata">0.6711 (6)</td>
1003<td class="tabledata">0.124 (4)</td>
1004<td class="tabledata"/>
1005</tr>
1006
1007<tr>
1008<td class="tabledata">H16</td>
1009<td class="tabledata">0.6228</td>
1010<td class="tabledata">0.2365</td>
1011<td class="tabledata">0.6989</td>
1012<td class="tabledata">0.149*</td>
1013<td class="tabledata"/>
1014</tr>
1015
1016<tr>
1017<td class="tabledata">C17</td>
1018<td class="tabledata">0.7361 (9)</td>
1019<td class="tabledata">0.3420 (7)</td>
1020<td class="tabledata">0.6632 (5)</td>
1021<td class="tabledata">0.106 (3)</td>
1022<td class="tabledata"/>
1023</tr>
1024
1025<tr>
1026<td class="tabledata">H17</td>
1027<td class="tabledata">0.8011</td>
1028<td class="tabledata">0.3027</td>
1029<td class="tabledata">0.6854</td>
1030<td class="tabledata">0.127*</td>
1031<td class="tabledata"/>
1032</tr>
1033</table>
1034</div>
1035
1036<!-- endtablewrapcoordsdiv -->
1037<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
1038displacement parameters (�<sup>2</sup>)</span>
1039<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1040<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1041<tr>
1042<td class="tabledata"/>
1043<td class="tabledata"><i>U</i><sup>11</sup></td>
1044<td class="tabledata"><i>U</i><sup>22</sup></td>
1045<td class="tabledata"><i>U</i><sup>33</sup></td>
1046<td class="tabledata"><i>U</i><sup>12</sup></td>
1047<td class="tabledata"><i>U</i><sup>13</sup></td>
1048<td class="tabledata"><i>U</i><sup>23</sup></td>
1049</tr>
1050
1051<tr>
1052<td class="tabledata">Zr1</td>
1053<td class="tabledata">0.0412 (3)</td>
1054<td class="tabledata">0.0306 (2)</td>
1055<td class="tabledata">0.0410 (3)</td>
1056<td class="tabledata"><span style="font-family:Times">?</span>0.0002 (2)</td>
1057<td class="tabledata">0.00175 (18)</td>
1058<td class="tabledata">0.0023 (2)</td>
1059</tr>
1060
1061<tr>
1062<td class="tabledata">Cr2</td>
1063<td class="tabledata">0.0464 (5)</td>
1064<td class="tabledata">0.0299 (4)</td>
1065<td class="tabledata">0.0544 (5)</td>
1066<td class="tabledata">0.0011 (3)</td>
1067<td class="tabledata">0.0054 (4)</td>
1068<td class="tabledata">0.0004 (3)</td>
1069</tr>
1070
1071<tr>
1072<td class="tabledata">Cl1</td>
1073<td class="tabledata">0.0717 (11)</td>
1074<td class="tabledata">0.0871 (13)</td>
1075<td class="tabledata">0.1666 (19)</td>
1076<td class="tabledata">0.0361 (10)</td>
1077<td class="tabledata">0.0464 (12)</td>
1078<td class="tabledata">0.0408 (12)</td>
1079</tr>
1080
1081<tr>
1082<td class="tabledata">O1</td>
1083<td class="tabledata">0.048 (2)</td>
1084<td class="tabledata">0.097 (3)</td>
1085<td class="tabledata">0.084 (3)</td>
1086<td class="tabledata">0.002 (2)</td>
1087<td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
1088<td class="tabledata">0.002 (2)</td>
1089</tr>
1090
1091<tr>
1092<td class="tabledata">O2</td>
1093<td class="tabledata">0.121 (4)</td>
1094<td class="tabledata">0.035 (2)</td>
1095<td class="tabledata">0.140 (4)</td>
1096<td class="tabledata">0.013 (2)</td>
1097<td class="tabledata">0.013 (3)</td>
1098<td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
1099</tr>
1100
1101<tr>
1102<td class="tabledata">O3</td>
1103<td class="tabledata">0.134 (5)</td>
1104<td class="tabledata">0.122 (4)</td>
1105<td class="tabledata">0.076 (3)</td>
1106<td class="tabledata">0.023 (4)</td>
1107<td class="tabledata">0.053 (3)</td>
1108<td class="tabledata">0.009 (3)</td>
1109</tr>
1110
1111<tr>
1112<td class="tabledata">O4</td>
1113<td class="tabledata">0.086 (3)</td>
1114<td class="tabledata">0.096 (3)</td>
1115<td class="tabledata">0.094 (3)</td>
1116<td class="tabledata"><span style="font-family:Times">?</span>0.016 (3)</td>
1117<td class="tabledata">0.042 (3)</td>
1118<td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
1119</tr>
1120
1121<tr>
1122<td class="tabledata">O5</td>
1123<td class="tabledata">0.077 (3)</td>
1124<td class="tabledata">0.118 (4)</td>
1125<td class="tabledata">0.132 (4)</td>
1126<td class="tabledata"><span style="font-family:Times">?</span>0.015 (3)</td>
1127<td class="tabledata"><span style="font-family:Times">?</span>0.033 (3)</td>
1128<td class="tabledata"><span style="font-family:Times">?</span>0.002 (4)</td>
1129</tr>
1130
1131<tr>
1132<td class="tabledata">O6</td>
1133<td class="tabledata">0.052 (2)</td>
1134<td class="tabledata">0.0333 (18)</td>
1135<td class="tabledata">0.073 (2)</td>
1136<td class="tabledata"><span style="font-family:Times">?</span>0.0062 (16)</td>
1137<td class="tabledata">0.0079 (17)</td>
1138<td class="tabledata"><span style="font-family:Times">?</span>0.0001 (16)</td>
1139</tr>
1140
1141<tr>
1142<td class="tabledata">C1</td>
1143<td class="tabledata">0.058 (3)</td>
1144<td class="tabledata">0.039 (3)</td>
1145<td class="tabledata">0.054 (3)</td>
1146<td class="tabledata">0.008 (2)</td>
1147<td class="tabledata">0.018 (3)</td>
1148<td class="tabledata">0.005 (2)</td>
1149</tr>
1150
1151<tr>
1152<td class="tabledata">C2</td>
1153<td class="tabledata">0.074 (4)</td>
1154<td class="tabledata">0.041 (3)</td>
1155<td class="tabledata">0.071 (4)</td>
1156<td class="tabledata">0.004 (3)</td>
1157<td class="tabledata">0.007 (3)</td>
1158<td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
1159</tr>
1160
1161<tr>
1162<td class="tabledata">C3</td>
1163<td class="tabledata">0.076 (4)</td>
1164<td class="tabledata">0.055 (3)</td>
1165<td class="tabledata">0.057 (3)</td>
1166<td class="tabledata">0.008 (3)</td>
1167<td class="tabledata">0.010 (3)</td>
1168<td class="tabledata"><span style="font-family:Times">?</span>0.005 (3)</td>
1169</tr>
1170
1171<tr>
1172<td class="tabledata">C4</td>
1173<td class="tabledata">0.054 (3)</td>
1174<td class="tabledata">0.045 (3)</td>
1175<td class="tabledata">0.071 (4)</td>
1176<td class="tabledata"><span style="font-family:Times">?</span>0.008 (3)</td>
1177<td class="tabledata">0.014 (3)</td>
1178<td class="tabledata">0.000 (3)</td>
1179</tr>
1180
1181<tr>
1182<td class="tabledata">C5</td>
1183<td class="tabledata">0.061 (4)</td>
1184<td class="tabledata">0.052 (3)</td>
1185<td class="tabledata">0.088 (4)</td>
1186<td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
1187<td class="tabledata"><span style="font-family:Times">?</span>0.002 (3)</td>
1188<td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
1189</tr>
1190
1191<tr>
1192<td class="tabledata">C6</td>
1193<td class="tabledata">0.044 (3)</td>
1194<td class="tabledata">0.036 (3)</td>
1195<td class="tabledata">0.052 (3)</td>
1196<td class="tabledata">0.000 (2)</td>
1197<td class="tabledata">0.003 (2)</td>
1198<td class="tabledata">0.002 (2)</td>
1199</tr>
1200
1201<tr>
1202<td class="tabledata">C7</td>
1203<td class="tabledata">0.048 (3)</td>
1204<td class="tabledata">0.049 (3)</td>
1205<td class="tabledata">0.160 (7)</td>
1206<td class="tabledata">0.008 (3)</td>
1207<td class="tabledata">0.016 (4)</td>
1208<td class="tabledata">0.004 (4)</td>
1209</tr>
1210
1211<tr>
1212<td class="tabledata">C8</td>
1213<td class="tabledata">0.073 (4)</td>
1214<td class="tabledata">0.076 (4)</td>
1215<td class="tabledata">0.058 (4)</td>
1216<td class="tabledata"><span style="font-family:Times">?</span>0.007 (4)</td>
1217<td class="tabledata"><span style="font-family:Times">?</span>0.020 (3)</td>
1218<td class="tabledata">0.016 (3)</td>
1219</tr>
1220
1221<tr>
1222<td class="tabledata">C9</td>
1223<td class="tabledata">0.115 (6)</td>
1224<td class="tabledata">0.071 (4)</td>
1225<td class="tabledata">0.041 (3)</td>
1226<td class="tabledata">0.015 (4)</td>
1227<td class="tabledata">0.004 (3)</td>
1228<td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
1229</tr>
1230
1231<tr>
1232<td class="tabledata">C10</td>
1233<td class="tabledata">0.083 (5)</td>
1234<td class="tabledata">0.099 (5)</td>
1235<td class="tabledata">0.047 (3)</td>
1236<td class="tabledata"><span style="font-family:Times">?</span>0.006 (4)</td>
1237<td class="tabledata">0.019 (3)</td>
1238<td class="tabledata">0.015 (3)</td>
1239</tr>
1240
1241<tr>
1242<td class="tabledata">C11</td>
1243<td class="tabledata">0.124 (6)</td>
1244<td class="tabledata">0.049 (3)</td>
1245<td class="tabledata">0.050 (4)</td>
1246<td class="tabledata"><span style="font-family:Times">?</span>0.013 (4)</td>
1247<td class="tabledata">0.002 (4)</td>
1248<td class="tabledata">0.014 (3)</td>
1249</tr>
1250
1251<tr>
1252<td class="tabledata">C12</td>
1253<td class="tabledata">0.084 (5)</td>
1254<td class="tabledata">0.065 (4)</td>
1255<td class="tabledata">0.061 (4)</td>
1256<td class="tabledata">0.026 (4)</td>
1257<td class="tabledata">0.005 (3)</td>
1258<td class="tabledata">0.020 (3)</td>
1259</tr>
1260
1261<tr>
1262<td class="tabledata">C13</td>
1263<td class="tabledata">0.104 (6)</td>
1264<td class="tabledata">0.093 (5)</td>
1265<td class="tabledata">0.048 (3)</td>
1266<td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
1267<td class="tabledata">0.019 (4)</td>
1268<td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
1269</tr>
1270
1271<tr>
1272<td class="tabledata">C14</td>
1273<td class="tabledata">0.100 (5)</td>
1274<td class="tabledata">0.094 (5)</td>
1275<td class="tabledata">0.048 (3)</td>
1276<td class="tabledata"><span style="font-family:Times">?</span>0.010 (5)</td>
1277<td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
1278<td class="tabledata">0.023 (3)</td>
1279</tr>
1280
1281<tr>
1282<td class="tabledata">C15</td>
1283<td class="tabledata">0.104 (6)</td>
1284<td class="tabledata">0.185 (10)</td>
1285<td class="tabledata">0.053 (4)</td>
1286<td class="tabledata"><span style="font-family:Times">?</span>0.072 (7)</td>
1287<td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
1288<td class="tabledata"><span style="font-family:Times">?</span>0.008 (5)</td>
1289</tr>
1290
1291<tr>
1292<td class="tabledata">C16</td>
1293<td class="tabledata">0.232 (12)</td>
1294<td class="tabledata">0.088 (6)</td>
1295<td class="tabledata">0.047 (4)</td>
1296<td class="tabledata"><span style="font-family:Times">?</span>0.088 (8)</td>
1297<td class="tabledata">0.009 (6)</td>
1298<td class="tabledata"><span style="font-family:Times">?</span>0.022 (4)</td>
1299</tr>
1300
1301<tr>
1302<td class="tabledata">C17</td>
1303<td class="tabledata">0.188 (10)</td>
1304<td class="tabledata">0.076 (5)</td>
1305<td class="tabledata">0.058 (4)</td>
1306<td class="tabledata">0.042 (6)</td>
1307<td class="tabledata">0.032 (5)</td>
1308<td class="tabledata"><span style="font-family:Times">?</span>0.012 (4)</td>
1309</tr>
1310</table>
1311</div>
1312
1313<!-- endtablewrapadpsdiv -->
1314<div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
1315parameters (�, �)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
1316<!-- endtoplinkspan --><!-- startgeom -->
1317<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1318<colgroup span="4">
1319<col width="30%"/>
1320<col width="20%"/>
1321<col width="30%"/>
1322<col width="20%"/></colgroup>
1323
1324<tr>
1325<td width="30%" class="tabledata">Zr1-O6</td>
1326<td width="20%" class="tabledata">2.041�(3)</td>
1327<td width="30%" class="tabledata">C6-C7</td>
1328<td width="20%" class="tabledata">1.498�(7)</td>
1329</tr>
1330
1331<tr>
1332<td width="30%" class="tabledata">Zr1-Cl1</td>
1333<td width="20%" class="tabledata">2.4205�(16)</td>
1334<td width="30%" class="tabledata">C7-H7A</td>
1335<td width="20%" class="tabledata">0.9800</td>
1336</tr>
1337
1338<tr>
1339<td width="30%" class="tabledata">Zr1-C16</td>
1340<td width="20%" class="tabledata">2.463�(7)</td>
1341<td width="30%" class="tabledata">C7-H7B</td>
1342<td width="20%" class="tabledata">0.9800</td>
1343</tr>
1344
1345<tr>
1346<td width="30%" class="tabledata">Zr1-C17</td>
1347<td width="20%" class="tabledata">2.470�(6)</td>
1348<td width="30%" class="tabledata">C7-H7C</td>
1349<td width="20%" class="tabledata">0.9800</td>
1350</tr>
1351
1352<tr>
1353<td width="30%" class="tabledata">Zr1-C12</td>
1354<td width="20%" class="tabledata">2.476�(5)</td>
1355<td width="30%" class="tabledata">C8-C12</td>
1356<td width="20%" class="tabledata">1.373�(8)</td>
1357</tr>
1358
1359<tr>
1360<td width="30%" class="tabledata">Zr1-C11</td>
1361<td width="20%" class="tabledata">2.483�(5)</td>
1362<td width="30%" class="tabledata">C8-C9</td>
1363<td width="20%" class="tabledata">1.387�(9)</td>
1364</tr>
1365
1366<tr>
1367<td width="30%" class="tabledata">Zr1-C15</td>
1368<td width="20%" class="tabledata">2.490�(6)</td>
1369<td width="30%" class="tabledata">C8-H8</td>
1370<td width="20%" class="tabledata">0.9500</td>
1371</tr>
1372
1373<tr>
1374<td width="30%" class="tabledata">Zr1-C8</td>
1375<td width="20%" class="tabledata">2.492�(5)</td>
1376<td width="30%" class="tabledata">C9-C10</td>
1377<td width="20%" class="tabledata">1.400�(9)</td>
1378</tr>
1379
1380<tr>
1381<td width="30%" class="tabledata">Zr1-C9</td>
1382<td width="20%" class="tabledata">2.500�(5)</td>
1383<td width="30%" class="tabledata">C9-H9</td>
1384<td width="20%" class="tabledata">0.9500</td>
1385</tr>
1386
1387<tr>
1388<td width="30%" class="tabledata">Zr1-C10</td>
1389<td width="20%" class="tabledata">2.503�(5)</td>
1390<td width="30%" class="tabledata">C10-C11</td>
1391<td width="20%" class="tabledata">1.354�(9)</td>
1392</tr>
1393
1394<tr>
1395<td width="30%" class="tabledata">Zr1-C14</td>
1396<td width="20%" class="tabledata">2.504�(6)</td>
1397<td width="30%" class="tabledata">C10-H10</td>
1398<td width="20%" class="tabledata">0.9500</td>
1399</tr>
1400
1401<tr>
1402<td width="30%" class="tabledata">Zr1-C13</td>
1403<td width="20%" class="tabledata">2.517�(6)</td>
1404<td width="30%" class="tabledata">C11-C12</td>
1405<td width="20%" class="tabledata">1.374�(9)</td>
1406</tr>
1407
1408<tr>
1409<td width="30%" class="tabledata">Cr2-C2</td>
1410<td width="20%" class="tabledata">1.875�(6)</td>
1411<td width="30%" class="tabledata">C11-H11</td>
1412<td width="20%" class="tabledata">0.9500</td>
1413</tr>
1414
1415<tr>
1416<td width="30%" class="tabledata">Cr2-C5</td>
1417<td width="20%" class="tabledata">1.885�(6)</td>
1418<td width="30%" class="tabledata">C12-H12</td>
1419<td width="20%" class="tabledata">0.9500</td>
1420</tr>
1421
1422<tr>
1423<td width="30%" class="tabledata">Cr2-C3</td>
1424<td width="20%" class="tabledata">1.889�(6)</td>
1425<td width="30%" class="tabledata">C13-C14</td>
1426<td width="20%" class="tabledata">1.358�(9)</td>
1427</tr>
1428
1429<tr>
1430<td width="30%" class="tabledata">Cr2-C4</td>
1431<td width="20%" class="tabledata">1.892�(6)</td>
1432<td width="30%" class="tabledata">C13-C17</td>
1433<td width="20%" class="tabledata">1.362�(9)</td>
1434</tr>
1435
1436<tr>
1437<td width="30%" class="tabledata">Cr2-C1</td>
1438<td width="20%" class="tabledata">1.910�(6)</td>
1439<td width="30%" class="tabledata">C13-H13</td>
1440<td width="20%" cl

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