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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="./bi2348.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2348sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2348sup1&amp;Qmime=cif">
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  44
  45<p class="scheme"><img src="./bi2348contents.gif" alt="bi2348 scheme"/></p>
  46
  47<div class="bibline">
  48<p><i>Acta Cryst.</i> (2009). E<b>65</b>,
  49o592����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536809006060">doi:10.1107/S1600536809006060</a>
  50]</p>
  51</div>
  52
  53<h3>Pyrrolidinium chloride</h3>
  54
  55<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Giglmeier,%20H.">
  56H. Giglmeier</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kerscher,%20T.">
  57T. Kerscher</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kl%26uuml;fers,%20P.">
  58P. Kl�fers</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Mayer,%20P.">
  59P. Mayer</a></h3>
  60
  61<div class="abstract"><a id="abstract" name="abstract"/> 
  62
  63<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  64</div>
  65
  66<!-- endheading2div -->
  67<p>The title compound, C<span class="inf"><sub>4</sub></span>H<span class="inf"><sub>10</sub></span>N<span class="sup"><sup>+</sup></span>�Cl<span class="sup"><sup>-</sup></span>, was obtained as a decomposition
  68product from 2,6-bis(pyrrolidinyl)pyridine. The anion lies on the
  69same cristallographic mirror plane as the N atom of the cation, the
  70complete cation being generated by mirror symmetry. The anions and
  71cations are connected by N<span class="sup"><sup>+</sup></span>-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl<span class="sup"><sup>-</sup></span> hydrogen bonds into chains along
  72[100]. The pyrrolidinium cation is puckered in an envelope
  73conformation <span class="it"><i>E</i></span><span class="inf"><sub>N1</sub></span>.</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">Pyrrolidinium chloride</a>
  92
  93
  94<ul>
  95<li><a title="Crystal data" href="#crystaldata1">Crystal
  96data</a></li>
  97
  98<li><a title="Data collection" href="#datacollection1">Data
  99collection</a></li>
 100
 101<li><a title="Refinement data" href="#refinementdata1">Refinement
 102data</a></li>
 103
 104<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 105
 106<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 107coordinates</a></li>
 108
 109<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 110
 111<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 112
 113<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 114
 115<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 116</ul>
 117</li>
 118
 119<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 120
 121<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 122</ul>
 123</div>
 124
 125<!-- endcontentslistdiv -->
 126<div class="comment"><a id="comment" name="comment"/> 
 127
 128<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 129</div>
 130
 131<!-- endheading2div -->
 132<p>The title compound was obtained as a decomposition product. The
 133organic salt is composed of the pyrrolidinium cation and a chloride
 134anion (Fig. 1). The crystal packing is shown in Fig. 2. In the
 135crystal, both H atoms bonded to N1 of the pyrrolidinium cation are
 136involved in hydrogen bonds with chloride as acceptor. Both can be
 137described according to graph set analysis with a
 138D<sup>1</sup><sub>1</sub>(2) descriptor on the unitary level. This
 139bonding pattern leads to chains along [1 0 0] which, starting from
 140chloride, can be described according to graph set analysis with a
 141C<sup>2</sup><sub>1</sub>(4) descriptor on the binary level. The
 142hydrogen bonding pattern is shown in Fig. 3.</p>
 143
 144<p>The <i>C<sub>s</sub></i> symmetric five-membered pyrrolidinium
 145ring can be described according to Cremer &amp; Pople (1975) by the
 146puckering parameters q<sub>2</sub> = 0.3061 � and <span style="font-family:Times">?</span><sub>2</sub> = 180.0000. The
 147closest pucker descriptor is an envelope <i>E</i><sub>N1</sub>.</p>
 148</div>
 149
 150<!-- endcommentdiv -->
 151<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 152
 153<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 154</div>
 155
 156<!-- endheading2div -->
 157<p>For details of the synthesis of 2,6-bis(pyrrolidinyl)pyridine,
 158see: Folmer-Anderson <i>et al.</i> (2005). For related structures
 159containing the pyrrolidinium cation, see: Kashino <i>et al.</i>
 160(1978); Moritani <i>et al.</i> (1987); Jakubas <i>et al.</i>
 161(2005). For a description of the <i>E</i><sub>N1</sub> conformation
 162of the five-membered ring, see: Cremer &amp; Pople (1975).</p>
 163</div>
 164
 165<!-- endrelatedliteraturediv -->
 166<div class="experimental"><a id="experimental" name="experimental"/> 
 167
 168<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 169</div>
 170
 171<!-- endheading2div -->
 172<p>The title compound was obtained as decomposition product of
 1732,6-bis(pyrrolidinyl)pyridine, which was synthesized according to
 174Folmer-Anderson <i>et al.</i> (2005), after 4 months at room
 175temperature.</p>
 176</div>
 177
 178<!-- endexperimentaldiv -->
 179<div class="refinement"><a id="refinement" name="refinement"/> 
 180
 181<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 182</div>
 183
 184<!-- endheading2div -->
 185<p>H atoms were placed in calculated positions (C-H = 0.99 �,
 186N-H = 0.92 �) and were included in the refinement in the
 187riding model approximation with <i>U</i><sub>iso</sub>(H) = 1.2
 188<i>U</i><sub>eq</sub>(C/N).</p>
 189</div>
 190
 191<!-- endrefinementdiv -->
 192<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 193
 194<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 195</div>
 196
 197<!-- endheading2div -->
 198<p>Data collection: <i>COLLECT</i> (Nonius, 2004); cell refinement:
 199<i>SCALEPACK</i> (Otwinowski &amp; Minor, 1997); data reduction:
 200<i>DENZO</i> and <i>SCALEPACK</i> (Otwinowski &amp; Minor, 1997);
 201program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick,
 2022008); program(s) used to refine structure: <i>SHELXL97</i>
 203(Sheldrick, 2008); molecular graphics: <i>ORTEP-3</i> (Farrugia,
 2041997); software used to prepare material for publication:
 205<i>SHELXL97</i> (Sheldrick, 2008).</p>
 206</div>
 207
 208<!-- endcomputingdetailsdiv -->
 209<div class="schemes"><a href="./bi2348scheme1.gif"/></div>
 210
 211<!-- endschemesdiv -->
 212<div class="figures"><a id="figures" name="figures"/> 
 213
 214<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 215</div>
 216
 217<!-- endheading2div -->
 218<table style="table-layout:fixed" width="100%" class="nodecs">
 219<colgroup span="2">
 220<col width="110"/>
 221<col/></colgroup>
 222
 223<tr>
 224<td class="nodecs" align="center" width="110"><a href="./bi2348fig1.html"><img width="100" src="./bi2348fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 225<td class="nodecs" valign="middle">Fig. 1. The molecular structure
 226of the <i>C<sub>s</sub></i> symmetric title compound with
 227anisotropic displacement ellipsoids drawn at 50% probability for
 228non-H atoms. Symmetry code: (i) <i>x</i>, -<i>y</i> + 1/2,
 229<i>z</i>. </td>
 230</tr>
 231
 232<tr>
 233<td class="nodecs" align="center" width="110"><a href="./bi2348fig2.html"><img width="100" src="./bi2348fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
 234<td class="nodecs" valign="middle">Fig. 2. Packing of the title
 235compound, viewed along [0 1 0]. </td>
 236</tr>
 237
 238<tr>
 239<td class="nodecs" align="center" width="110"><a href="./bi2348fig3.html"><img width="100" src="./bi2348fig3thm.gif" alt="[Figure 3]" align="middle"/></a> </td>
 240<td class="nodecs" valign="middle">Fig. 3. N-H���Cl
 241hydrogen bonds lead to chain-like structures in the crystal
 242structure along [1 0 0], shown here normal to [0 1 0]. Symmetry
 243codes: (i) <i>x</i> + 1/2, -<i>y</i> + 1/2, -<i>z</i> + 1/2; (ii)
 244<i>x</i> - 1/2, -<i>y</i> + 1/2, -<i>z</i> + 1/2; (iii) <i>x</i> -
 2451, <i>y</i>, <i>z</i>. </td>
 246</tr>
 247</table>
 248</div>
 249
 250<!-- endfiguresdiv -->
 251<div class="datablock1">
 252<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Pyrrolidinium chloride <span class="toplink"><a class="buttons" href="#top">top</a></span>
 253<!-- endtoplinkspan -->
 254</div>
 255
 256<!-- endheading2div -->
 257<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 258<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 259<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 260<colgroup span="2">
 261<col width="50%"/>
 262<col width="50%"/></colgroup>
 263
 264<tr>
 265<td width="50%" class="tabledata">
 266C<sub>4</sub>H<sub>10</sub>N<sup>+</sup>�Cl<sup>-</sup></td>
 267<td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 232</td>
 268</tr>
 269
 270<tr>
 271<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 272107.58</td>
 273<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.146 Mg
 274m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 275</tr>
 276
 277<tr>
 278<td width="50%" class="tabledata">Orthorhombic,
 279<i>P</i><i>n</i><i>m</i><i>a</i></td>
 280<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
 281<span style="font-family:Times">?</span> = 0.71073 �</td>
 282</tr>
 283
 284<tr>
 285<td width="50%" class="tabledata">Hall symbol: -P 2ac 2n</td>
 286<td width="50%" class="tabledata">Cell parameters from 2321
 287reflections</td>
 288</tr>
 289
 290<tr>
 291<td width="50%" class="tabledata"><i>a</i> = 7.4429 (4) �</td>
 292<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 3.1-27.5�</td>
 293</tr>
 294
 295<tr>
 296<td width="50%" class="tabledata"><i>b</i> = 9.4104 (5) �</td>
 297<td width="50%" class="tabledata">� = 0.48 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 298</tr>
 299
 300<tr>
 301<td width="50%" class="tabledata"><i>c</i> = 8.9021 (4) �</td>
 302<td width="50%" class="tabledata"><i>T</i> = 200 K</td>
 303</tr>
 304
 305<tr>
 306<td width="50%" class="tabledata"><i>V</i> = 623.51 (5)
 307<sup>3</sup></td>
 308<td width="50%" class="tabledata">Block, colourless</td>
 309</tr>
 310
 311<tr>
 312<td width="50%" class="tabledata"><i>Z</i> = 4</td>
 313<td width="50%" class="tabledata">0.22 � 0.13 � 0.12
 314mm</td>
 315</tr>
 316</table>
 317
 318<!-- endtabledatatable -->
 319</div>
 320
 321<!-- endtablewrapcrystaldatalongdiv -->
 322<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 323collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 324<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 325<colgroup span="2">
 326<col width="50%"/>
 327<col width="50%"/></colgroup>
 328
 329<tr>
 330<td width="50%" class="tabledata">Nonius KappaCCD<br/>
 331diffractometer</td>
 332<td width="50%" class="tabledata">608 reflections with <i>I</i>
 333&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 334</tr>
 335
 336<tr>
 337<td width="50%" class="tabledata">Radiation source: rotating
 338anode</td>
 339<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3400.037</td>
 341</tr>
 342
 343<tr>
 344<td width="50%" class="tabledata">Monochromator: MONTEL, graded
 345multilayered X-ray optics</td>
 346<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 34727.5�</td>
 348</tr>
 349
 350<tr>
 351<td width="50%" class="tabledata"><i>T</i> = 200 K</td>
 352<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
 3533.2�</td>
 354</tr>
 355
 356<tr>
 357<td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
 358<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>8?9</td>
 359</tr>
 360
 361<tr>
 362<td width="50%" class="tabledata">Absorption correction: none</td>
 363<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>12?12</td>
 364</tr>
 365
 366<tr>
 367<td width="50%" class="tabledata">4239 measured reflections</td>
 368<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>11?10</td>
 369</tr>
 370
 371<tr>
 372<td width="50%" class="tabledata">756 independent reflections</td>
 373<td width="50%" class="tabledata"/>
 374</tr>
 375</table>
 376
 377<!-- endtabledatatable -->
 378</div>
 379
 380<!-- endtablewrapdatacollectionlongdiv -->
 381<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 382<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 383<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 384<colgroup span="2">
 385<col width="50%"/>
 386<col width="50%"/></colgroup>
 387
 388<tr>
 389<td width="50%" class="tabledata">Refinement on
 390<i>F</i><sup>2</sup></td>
 391<td width="50%" class="tabledata">Secondary atom site location:
 392difference Fourier map</td>
 393</tr>
 394
 395<tr>
 396<td width="50%" class="tabledata">Least-squares matrix: full</td>
 397<td width="50%" class="tabledata">Hydrogen site location: inferred
 398from neighbouring sites</td>
 399</tr>
 400
 401<tr>
 402<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 403&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4040.040</td>
 405<td width="50%" class="tabledata">H-atom parameters
 406constrained</td>
 407</tr>
 408
 409<tr>
 410<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 4110.120</td>
 412<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>
 4132</sup>) + (0.0625<i>P</i>)<sup>2</sup> + 0.1854<i>P</i>]<br/>
 414where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4152<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 416</tr>
 417
 418<tr>
 419<td width="50%" class="tabledata"><i>S</i> = 1.07</td>
 420<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
 4210.001</td>
 422</tr>
 423
 424<tr>
 425<td width="50%" class="tabledata">756 reflections</td>
 426<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.21 e
 427<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 428</tr>
 429
 430<tr>
 431<td width="50%" class="tabledata">31 parameters</td>
 432<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 433</tr>
 434
 435<tr>
 436<td width="50%" class="tabledata">Primary atom site location:
 437structure-invariant direct methods</td>
 438<td width="50%" class="tabledata">Extinction correction: none</td>
 439</tr>
 440</table>
 441
 442<!-- endtabledatatable -->
 443</div>
 444
 445<!-- endtablewraprefinementdatalongdiv -->
 446<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 447<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 448<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 449<colgroup span="2">
 450<col width="50%"/>
 451<col width="50%"/></colgroup>
 452
 453<tr>
 454<td width="50%" class="tabledata">
 455C<sub>4</sub>H<sub>10</sub>N<sup>+</sup>�Cl<sup>-</sup></td>
 456<td width="50%" class="tabledata"><i>V</i> = 623.51 (5)
 457<sup>3</sup></td>
 458</tr>
 459
 460<tr>
 461<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 462107.58</td>
 463<td width="50%" class="tabledata"><i>Z</i> = 4</td>
 464</tr>
 465
 466<tr>
 467<td width="50%" class="tabledata">Orthorhombic,
 468<i>P</i><i>n</i><i>m</i><i>a</i></td>
 469<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
 470</tr>
 471
 472<tr>
 473<td width="50%" class="tabledata"><i>a</i> = 7.4429 (4) �</td>
 474<td width="50%" class="tabledata">� = 0.48 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 475</tr>
 476
 477<tr>
 478<td width="50%" class="tabledata"><i>b</i> = 9.4104 (5) �</td>
 479<td width="50%" class="tabledata"><i>T</i> = 200 K</td>
 480</tr>
 481
 482<tr>
 483<td width="50%" class="tabledata"><i>c</i> = 8.9021 (4) �</td>
 484<td width="50%" class="tabledata">0.22 � 0.13 � 0.12
 485mm</td>
 486</tr>
 487</table>
 488
 489<!-- endtabledatatable -->
 490</div>
 491
 492<!-- endtablewrapcrystaldatashortdiv -->
 493<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 494collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 495<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 496<colgroup span="2">
 497<col width="50%"/>
 498<col width="50%"/></colgroup>
 499
 500<tr>
 501<td width="50%" class="tabledata">Nonius KappaCCD<br/>
 502diffractometer</td>
 503<td width="50%" class="tabledata">756 independent reflections</td>
 504</tr>
 505
 506<tr>
 507<td width="50%" class="tabledata">Absorption correction: none</td>
 508<td width="50%" class="tabledata">608 reflections with <i>I</i>
 509&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 510</tr>
 511
 512<tr>
 513<td width="50%" class="tabledata">4239 measured reflections</td>
 514<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5150.037</td>
 516</tr>
 517</table>
 518
 519<!-- endtabledatatable -->
 520</div>
 521
 522<!-- endtablewrapdatacollectionshortdiv -->
 523<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 524<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 525<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 526<colgroup span="2">
 527<col width="50%"/>
 528<col width="50%"/></colgroup>
 529
 530<tr>
 531<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 532&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5330.040</td>
 534<td width="50%" class="tabledata">31 parameters</td>
 535</tr>
 536
 537<tr>
 538<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5390.120</td>
 540<td width="50%" class="tabledata">H-atom parameters
 541constrained</td>
 542</tr>
 543
 544<tr>
 545<td width="50%" class="tabledata"><i>S</i> = 1.07</td>
 546<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.21 e
 547<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 548</tr>
 549
 550<tr>
 551<td width="50%" class="tabledata">756 reflections</td>
 552<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 553</tr>
 554</table>
 555
 556<!-- endtabledatatable -->
 557</div>
 558
 559<!-- endtablewraprefinementdatashortdiv -->
 560<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 561details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 562<table style="table-layout:fixed" width="100%" class="tabledata">
 563<tr>
 564<td class="tabledata">
 565<p><b>Refinement</b>. Hydrogen atoms were placed in calculated
 566positions (C-H 0.99 � for methylene C atoms and N-H 0.92
 567� for N atoms) and were included in the refinement in the
 568riding model approximation with U(H) set to 1.2
 569<i>U</i><sub>eq</sub>(C) for C atoms and 1.2
 570<i>U</i><sub>eq</sub>(N) for N atoms.</p>
 571</td>
 572</tr>
 573</table>
 574</div>
 575
 576<!-- endspecialdetailsdiv -->
 577<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 578equivalent isotropic displacement parameters
 579(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 580<!-- endtoplinkspan -->
 581<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 582<tr>
 583<td class="tabledata"/>
 584<td class="tabledata"><i>x</i></td>
 585<td class="tabledata"><i>y</i></td>
 586<td class="tabledata"><i>z</i></td>
 587<td class="tabledata">
 588<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 589<td class="tabledata"/>
 590</tr>
 591
 592<tr>
 593<td class="tabledata">N1</td>
 594<td class="tabledata">0.2072 (3)</td>
 595<td class="tabledata">0.2500</td>
 596<td class="tabledata">0.3955 (3)</td>
 597<td class="tabledata">0.0473 (6)</td>
 598<td class="tabledata"/>
 599</tr>
 600
 601<tr>
 602<td class="tabledata">H101</td>
 603<td class="tabledata">0.2341</td>
 604<td class="tabledata">0.2500</td>
 605<td class="tabledata">0.2946</td>
 606<td class="tabledata">0.057*</td>
 607<td class="tabledata"/>
 608</tr>
 609
 610<tr>
 611<td class="tabledata">H102</td>
 612<td class="tabledata">0.0843</td>
 613<td class="tabledata">0.2500</td>
 614<td class="tabledata">0.4065</td>
 615<td class="tabledata">0.057*</td>
 616<td class="tabledata"/>
 617</tr>
 618
 619<tr>
 620<td class="tabledata">C1</td>
 621<td class="tabledata">0.3204 (4)</td>
 622<td class="tabledata">0.1712 (3)</td>
 623<td class="tabledata">0.6283 (3)</td>
 624<td class="tabledata">0.0781 (8)</td>
 625<td class="tabledata"/>
 626</tr>
 627
 628<tr>
 629<td class="tabledata">H11</td>
 630<td class="tabledata">0.2249</td>
 631<td class="tabledata">0.1348</td>
 632<td class="tabledata">0.6954</td>
 633<td class="tabledata">0.094*</td>
 634<td class="tabledata"/>
 635</tr>
 636
 637<tr>
 638<td class="tabledata">H12</td>
 639<td class="tabledata">0.4376</td>
 640<td class="tabledata">0.1348</td>
 641<td class="tabledata">0.6641</td>
 642<td class="tabledata">0.094*</td>
 643<td class="tabledata"/>
 644</tr>
 645
 646<tr>
 647<td class="tabledata">C2</td>
 648<td class="tabledata">0.2871 (3)</td>
 649<td class="tabledata">0.1242 (2)</td>
 650<td class="tabledata">0.4702 (3)</td>
 651<td class="tabledata">0.0623 (6)</td>
 652<td class="tabledata"/>
 653</tr>
 654
 655<tr>
 656<td class="tabledata">H21</td>
 657<td class="tabledata">0.4009</td>
 658<td class="tabledata">0.0963</td>
 659<td class="tabledata">0.4208</td>
 660<td class="tabledata">0.075*</td>
 661<td class="tabledata"/>
 662</tr>
 663
 664<tr>
 665<td class="tabledata">H22</td>
 666<td class="tabledata">0.2032</td>
 667<td class="tabledata">0.0427</td>
 668<td class="tabledata">0.4677</td>
 669<td class="tabledata">0.075*</td>
 670<td class="tabledata"/>
 671</tr>
 672
 673<tr>
 674<td class="tabledata">Cl1</td>
 675<td class="tabledata">0.29515 (8)</td>
 676<td class="tabledata">0.2500</td>
 677<td class="tabledata">0.05610 (7)</td>
 678<td class="tabledata">0.0488 (3)</td>
 679<td class="tabledata"/>
 680</tr>
 681</table>
 682</div>
 683
 684<!-- endtablewrapcoordsdiv -->
 685<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
 686displacement parameters (�<sup>2</sup>)</span>
 687<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 688<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 689<tr>
 690<td class="tabledata"/>
 691<td class="tabledata"><i>U</i><sup>11</sup></td>
 692<td class="tabledata"><i>U</i><sup>22</sup></td>
 693<td class="tabledata"><i>U</i><sup>33</sup></td>
 694<td class="tabledata"><i>U</i><sup>12</sup></td>
 695<td class="tabledata"><i>U</i><sup>13</sup></td>
 696<td class="tabledata"><i>U</i><sup>23</sup></td>
 697</tr>
 698
 699<tr>
 700<td class="tabledata">N1</td>
 701<td class="tabledata">0.0466 (12)</td>
 702<td class="tabledata">0.0500 (13)</td>
 703<td class="tabledata">0.0452 (12)</td>
 704<td class="tabledata">0.000</td>
 705<td class="tabledata"><span style="font-family:Times">?</span>0.0007 (10)</td>
 706<td class="tabledata">0.000</td>
 707</tr>
 708
 709<tr>
 710<td class="tabledata">C1</td>
 711<td class="tabledata">0.102 (2)</td>
 712<td class="tabledata">0.0775 (16)</td>
 713<td class="tabledata">0.0553 (14)</td>
 714<td class="tabledata">0.0109 (14)</td>
 715<td class="tabledata"><span style="font-family:Times">?</span>0.0060 (13)</td>
 716<td class="tabledata">0.0106 (12)</td>
 717</tr>
 718
 719<tr>
 720<td class="tabledata">C2</td>
 721<td class="tabledata">0.0803 (16)</td>
 722<td class="tabledata">0.0411 (11)</td>
 723<td class="tabledata">0.0657 (14)</td>
 724<td class="tabledata">0.0045 (10)</td>
 725<td class="tabledata">0.0013 (11)</td>
 726<td class="tabledata">0.0050 (9)</td>
 727</tr>
 728
 729<tr>
 730<td class="tabledata">Cl1</td>
 731<td class="tabledata">0.0477 (4)</td>
 732<td class="tabledata">0.0528 (4)</td>
 733<td class="tabledata">0.0459 (4)</td>
 734<td class="tabledata">0.000</td>
 735<td class="tabledata"><span style="font-family:Times">?</span>0.0020 (3)</td>
 736<td class="tabledata">0.000</td>
 737</tr>
 738</table>
 739</div>
 740
 741<!-- endtablewrapadpsdiv -->
 742<div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
 743parameters (�, �)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 744<!-- endtoplinkspan --><!-- startgeom -->
 745<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 746<colgroup span="4">
 747<col width="30%"/>
 748<col width="20%"/>
 749<col width="30%"/>
 750<col width="20%"/></colgroup>
 751
 752<tr>
 753<td width="30%" class="tabledata">N1-C2<sup>i</sup></td>
 754<td width="20%" class="tabledata">1.482�(3)</td>
 755<td width="30%" class="tabledata">C1-C2</td>
 756<td width="20%" class="tabledata">1.495�(4)</td>
 757</tr>
 758
 759<tr>
 760<td width="30%" class="tabledata">N1-C2</td>
 761<td width="20%" class="tabledata">1.482�(2)</td>
 762<td width="30%" class="tabledata">C1-H11</td>
 763<td width="20%" class="tabledata">0.9900</td>
 764</tr>
 765
 766<tr>
 767<td width="30%" class="tabledata">N1-H101</td>
 768<td width="20%" class="tabledata">0.9200</td>
 769<td width="30%" class="tabledata">C1-H12</td>
 770<td width="20%" class="tabledata">0.9900</td>
 771</tr>
 772
 773<tr>
 774<td width="30%" class="tabledata">N1-H102</td>
 775<td width="20%" class="tabledata">0.9200</td>
 776<td width="30%" class="tabledata">C2-H21</td>
 777<td width="20%" class="tabledata">0.9900</td>
 778</tr>
 779
 780<tr>
 781<td width="30%" class="tabledata">C1-C1<sup>i</sup></td>
 782<td width="20%" class="tabledata">1.482�(5)</td>
 783<td width="30%" class="tabledata">C2-H22</td>
 784<td width="20%" class="tabledata">0.9900</td>
 785</tr>
 786
 787<tr>
 788<td width="25%" class="tabledata"/>
 789<td width="25%" class="tabledata"/>
 790<td width="25%" class="tabledata"/>
 791<td width="25%" class="tabledata"/>
 792</tr>
 793
 794<tr>
 795<td width="30%" class="tabledata">C2<sup>i</sup>-N1-C2</td>
 796<td width="20%" class="tabledata">105.9�(2)</td>
 797<td width="30%" class="tabledata">C1<sup>i</sup>-C1-H12</td>
 798<td width="20%" class="tabledata">110.3</td>
 799</tr>
 800
 801<tr>
 802<td width="30%" class="tabledata">C2<sup>i</sup>-N1-H101</td>
 803<td width="20%" class="tabledata">110.5</td>
 804<td width="30%" class="tabledata">C2-C1-H12</td>
 805<td width="20%" class="tabledata">110.3</td>
 806</tr>
 807
 808<tr>
 809<td width="30%" class="tabledata">C2-N1-H101</td>
 810<td width="20%" class="tabledata">110.5</td>
 811<td width="30%" class="tabledata">H11-C1-H12</td>
 812<td width="20%" class="tabledata">108.5</td>
 813</tr>
 814
 815<tr>
 816<td width="30%" class="tabledata">C2<sup>i</sup>-N1-H102</td>
 817<td width="20%" class="tabledata">110.5</td>
 818<td width="30%" class="tabledata">N1-C2-C1</td>
 819<td width="20%" class="tabledata">104.64�(19)</td>
 820</tr>
 821
 822<tr>
 823<td width="30%" class="tabledata">C2-N1-H102</td>
 824<td width="20%" class="tabledata">110.5</td>
 825<td width="30%" class="tabledata">N1-C2-H21</td>
 826<td width="20%" class="tabledata">110.8</td>
 827</tr>
 828
 829<tr>
 830<td width="30%" class="tabledata">H101-N1-H102</td>
 831<td width="20%" class="tabledata">108.7</td>
 832<td width="30%" class="tabledata">C1-C2-H21</td>
 833<td width="20%" class="tabledata">110.8</td>
 834</tr>
 835
 836<tr>
 837<td width="30%" class="tabledata">C1<sup>i</sup>-C1-C2</td>
 838<td width="20%" class="tabledata">107.20�(13)</td>
 839<td width="30%" class="tabledata">N1-C2-H22</td>
 840<td width="20%" class="tabledata">110.8</td>
 841</tr>
 842
 843<tr>
 844<td width="30%" class="tabledata">C1<sup>i</sup>-C1-H11</td>
 845<td width="20%" class="tabledata">110.3</td>
 846<td width="30%" class="tabledata">C1-C2-H22</td>
 847<td width="20%" class="tabledata">110.8</td>
 848</tr>
 849
 850<tr>
 851<td width="30%" class="tabledata">C2-C1-H11</td>
 852<td width="20%" class="tabledata">110.3</td>
 853<td width="30%" class="tabledata">H21-C2-H22</td>
 854<td width="20%" class="tabledata">108.9</td>
 855</tr>
 856
 857<tr>
 858<td width="25%" class="tabledata"/>
 859<td width="25%" class="tabledata"/>
 860<td width="25%" class="tabledata"/>
 861<td width="25%" class="tabledata"/>
 862</tr>
 863
 864<tr>
 865<td width="30%" class="tabledata">C2<sup>i</sup>-N1-C2-C1</td>
 866<td width="20%" class="tabledata">31.4�(3)</td>
 867<td width="30%" class="tabledata">C1<sup>i</sup>-C1-C2-N1</td>
 868<td width="20%" class="tabledata"><span style="font-family:Times">?</span>19.16�(18)</td>
 869</tr>
 870</table>
 871
 872<table style="table-layout:fixed" width="100%" class="noborder">
 873<tr>
 874<td class="tabledata">Symmetry codes: (i) <i>x</i>,
 875?<i>y</i>+1/2, <i>z</i>.</td>
 876</tr>
 877</table>
 878</div>
 879
 880<!-- endtablewrapgeomlongdiv -->
 881<div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (�, �)</span>
 882<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 883<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 884<colgroup span="5">
 885<col width="40%"/>
 886<col width="15%"/>
 887<col width="15%"/>
 888<col width="15%"/>
 889<col width="15%"/></colgroup>
 890
 891<tr>
 892<td width="40%" class="tabledata">
 893<i>D</i>-H���<i>A</i></td>
 894<td width="15%" class="tabledata"><i>D</i>-H</td>
 895<td width="15%" class="tabledata">H���<i>A</i></td>
 896<td width="15%" class="tabledata">
 897<i>D</i>���<i>A</i></td>
 898<td width="15%" class="tabledata">
 899<i>D</i>-H���<i>A</i></td>
 900</tr>
 901
 902<tr>
 903<td width="40%" class="tabledata">N1-H101���Cl1</td>
 904<td width="15%" class="tabledata">0.92</td>
 905<td width="15%" class="tabledata">2.17</td>
 906<td width="15%" class="tabledata">3.091�(3)</td>
 907<td width="15%" class="tabledata">180</td>
 908</tr>
 909
 910<tr>
 911<td width="40%" class="tabledata">
 912N1-H102���Cl1<sup>ii</sup></td>
 913<td width="15%" class="tabledata">0.92</td>
 914<td width="15%" class="tabledata">2.18</td>
 915<td width="15%" class="tabledata">3.097�(2)</td>
 916<td width="15%" class="tabledata">177</td>
 917</tr>
 918</table>
 919
 920<table style="table-layout:fixed" width="100%" class="noborder">
 921<tr>
 922<td class="tabledata">Symmetry codes: (ii) <i>x</i>?1/2,
 923<i>y</i>, ?<i>z</i>+1/2.</td>
 924</tr>
 925</table>
 926</div>
 927
 928<!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
 929<!-- startgeom --><!-- endgeom -->
 930<div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
 931Hydrogen-bond geometry (�, �)</span>
 932<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 933<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 934<colgroup span="5">
 935<col width="40%"/>
 936<col width="15%"/>
 937<col width="15%"/>
 938<col width="15%"/>
 939<col width="15%"/></colgroup>
 940
 941<tr>
 942<td width="40%" class="tabledata">
 943<i>D</i>-H���<i>A</i></td>
 944<td width="15%" class="tabledata"><i>D</i>-H</td>
 945<td width="15%" class="tabledata">H���<i>A</i></td>
 946<td width="15%" class="tabledata">
 947<i>D</i>���<i>A</i></td>
 948<td width="15%" class="tabledata">
 949<i>D</i>-H���<i>A</i></td>
 950</tr>
 951
 952<tr>
 953<td width="40%" class="tabledata">N1-H101���Cl1</td>
 954<td width="15%" class="tabledata">0.92</td>
 955<td width="15%" class="tabledata">2.17</td>
 956<td width="15%" class="tabledata">3.091�(3)</td>
 957<td width="15%" class="tabledata">180</td>
 958</tr>
 959
 960<tr>
 961<td width="40%" class="tabledata">
 962N1-H102���Cl1<sup>i</sup></td>
 963<td width="15%" class="tabledata">0.92</td>
 964<td width="15%" class="tabledata">2.18</td>
 965<td width="15%" class="tabledata">3.097�(2)</td>
 966<td width="15%" class="tabledata">177</td>
 967</tr>
 968</table>
 969
 970<table style="table-layout:fixed" width="100%" class="noborder">
 971<tr>
 972<td class="tabledata">Symmetry codes: (i) <i>x</i>?1/2,
 973<i>y</i>, ?<i>z</i>+1/2.</td>
 974</tr>
 975</table>
 976</div>
 977
 978<!-- endtablewraphbondsshortdiv -->
 979</div>
 980
 981<!-- enddatablockdiv --><a id="extratables" name="extratables"/>
 982
 983
 984<div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/> 
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 986<div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 987</div>
 988
 989<!-- endheading2div -->
 990<p>TK thanks the Hanns Seidel Stiftung for a personal grant funded
 991by the German Bundesministerium f�r Bildung und Forschung.</p>
 992</div>
 993
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 995<div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./bi2348bdy.html#References">references</a></div>
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