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  33. <h1 class="suptitle">supplementary materials</h1>
  34. <br/>
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  38. <p class="scheme"><img src="./bi2348contents.gif" alt="bi2348 scheme"/></p>
  39. <div class="bibline">
  40. <p><i>Acta Cryst.</i> (2009). E<b>65</b>,
  41. o592    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536809006060">doi:10.1107/S1600536809006060</a>
  42. ]</p>
  43. </div>
  44. <h3>Pyrrolidinium chloride</h3>
  45. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Giglmeier,%20H.">
  46. H. Giglmeier</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kerscher,%20T.">
  47. T. Kerscher</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kl%26uuml;fers,%20P.">
  48. P. Klüfers</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Mayer,%20P.">
  49. P. Mayer</a></h3>
  50. <div class="abstract"><a id="abstract" name="abstract"/>
  51. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  52. </div>
  53. <!-- endheading2div -->
  54. <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
  55. product from 2,6-bis(pyrrolidinyl)pyridine. The anion lies on the
  56. same cristallographic mirror plane as the N atom of the cation, the
  57. complete cation being generated by mirror symmetry. The anions and
  58. cations 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
  59. [100]. The pyrrolidinium cation is puckered in an envelope
  60. conformation <span class="it"><i>E</i></span><span class="inf"><sub>N1</sub></span>.</p>
  61. </div>
  62. <!-- endabstractdiv -->
  63. <div class="contentslist">
  64. <ul>
  65. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  66. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  67. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  68. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  69. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  70. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  71. <li><a title="(I)" href="#chemicalname1">Pyrrolidinium chloride</a>
  72. <ul>
  73. <li><a title="Crystal data" href="#crystaldata1">Crystal
  74. data</a></li>
  75. <li><a title="Data collection" href="#datacollection1">Data
  76. collection</a></li>
  77. <li><a title="Refinement data" href="#refinementdata1">Refinement
  78. data</a></li>
  79. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
  80. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
  81. coordinates</a></li>
  82. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
  83. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
  84. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
  85. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
  86. </ul>
  87. </li>
  88. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
  89. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
  90. </ul>
  91. </div>
  92. <!-- endcontentslistdiv -->
  93. <div class="comment"><a id="comment" name="comment"/>
  94. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  95. </div>
  96. <!-- endheading2div -->
  97. <p>The title compound was obtained as a decomposition product. The
  98. organic salt is composed of the pyrrolidinium cation and a chloride
  99. anion (Fig. 1). The crystal packing is shown in Fig. 2. In the
  100. crystal, both H atoms bonded to N1 of the pyrrolidinium cation are
  101. involved in hydrogen bonds with chloride as acceptor. Both can be
  102. described according to graph set analysis with a
  103. D<sup>1</sup><sub>1</sub>(2) descriptor on the unitary level. This
  104. bonding pattern leads to chains along [1 0 0] which, starting from
  105. chloride, can be described according to graph set analysis with a
  106. C<sup>2</sup><sub>1</sub>(4) descriptor on the binary level. The
  107. hydrogen bonding pattern is shown in Fig. 3.</p>
  108. <p>The <i>C<sub>s</sub></i> symmetric five-membered pyrrolidinium
  109. ring can be described according to Cremer &amp; Pople (1975) by the
  110. puckering parameters q<sub>2</sub> = 0.3061 Å and <span style="font-family:Times">?</span><sub>2</sub> = 180.0000. The
  111. closest pucker descriptor is an envelope <i>E</i><sub>N1</sub>.</p>
  112. </div>
  113. <!-- endcommentdiv -->
  114. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/>
  115. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  116. </div>
  117. <!-- endheading2div -->
  118. <p>For details of the synthesis of 2,6-bis(pyrrolidinyl)pyridine,
  119. see: Folmer-Anderson <i>et al.</i> (2005). For related structures
  120. containing the pyrrolidinium cation, see: Kashino <i>et al.</i>
  121. (1978); Moritani <i>et al.</i> (1987); Jakubas <i>et al.</i>
  122. (2005). For a description of the <i>E</i><sub>N1</sub> conformation
  123. of the five-membered ring, see: Cremer &amp; Pople (1975).</p>
  124. </div>
  125. <!-- endrelatedliteraturediv -->
  126. <div class="experimental"><a id="experimental" name="experimental"/>
  127. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  128. </div>
  129. <!-- endheading2div -->
  130. <p>The title compound was obtained as decomposition product of
  131. 2,6-bis(pyrrolidinyl)pyridine, which was synthesized according to
  132. Folmer-Anderson <i>et al.</i> (2005), after 4 months at room
  133. temperature.</p>
  134. </div>
  135. <!-- endexperimentaldiv -->
  136. <div class="refinement"><a id="refinement" name="refinement"/>
  137. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  138. </div>
  139. <!-- endheading2div -->
  140. <p>H atoms were placed in calculated positions (C-H = 0.99 Å,
  141. N-H = 0.92 Å) and were included in the refinement in the
  142. riding model approximation with <i>U</i><sub>iso</sub>(H) = 1.2
  143. <i>U</i><sub>eq</sub>(C/N).</p>
  144. </div>
  145. <!-- endrefinementdiv -->
  146. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/>
  147. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  148. </div>
  149. <!-- endheading2div -->
  150. <p>Data collection: <i>COLLECT</i> (Nonius, 2004); cell refinement:
  151. <i>SCALEPACK</i> (Otwinowski &amp; Minor, 1997); data reduction:
  152. <i>DENZO</i> and <i>SCALEPACK</i> (Otwinowski &amp; Minor, 1997);
  153. program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick,
  154. 2008); program(s) used to refine structure: <i>SHELXL97</i>
  155. (Sheldrick, 2008); molecular graphics: <i>ORTEP-3</i> (Farrugia,
  156. 1997); software used to prepare material for publication:
  157. <i>SHELXL97</i> (Sheldrick, 2008).</p>
  158. </div>
  159. <!-- endcomputingdetailsdiv -->
  160. <div class="schemes"><a href="./bi2348scheme1.gif"/></div>
  161. <!-- endschemesdiv -->
  162. <div class="figures"><a id="figures" name="figures"/>
  163. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  164. </div>
  165. <!-- endheading2div -->
  166. <table style="table-layout:fixed" width="100%" class="nodecs">
  167. <colgroup span="2">
  168. <col width="110"/>
  169. <col/></colgroup>
  170. <tr>
  171. <td class="nodecs" align="center" width="110"><a href="./bi2348fig1.html"><img width="100" src="./bi2348fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
  172. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
  173. of the <i>C<sub>s</sub></i> symmetric title compound with
  174. anisotropic displacement ellipsoids drawn at 50% probability for
  175. non-H atoms. Symmetry code: (i) <i>x</i>, -<i>y</i> + 1/2,
  176. <i>z</i>. </td>
  177. </tr>
  178. <tr>
  179. <td class="nodecs" align="center" width="110"><a href="./bi2348fig2.html"><img width="100" src="./bi2348fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
  180. <td class="nodecs" valign="middle">Fig. 2. Packing of the title
  181. compound, viewed along [0 1 0]. </td>
  182. </tr>
  183. <tr>
  184. <td class="nodecs" align="center" width="110"><a href="./bi2348fig3.html"><img width="100" src="./bi2348fig3thm.gif" alt="[Figure 3]" align="middle"/></a> </td>
  185. <td class="nodecs" valign="middle">Fig. 3. N-H···Cl
  186. hydrogen bonds lead to chain-like structures in the crystal
  187. structure along [1 0 0], shown here normal to [0 1 0]. Symmetry
  188. codes: (i) <i>x</i> + 1/2, -<i>y</i> + 1/2, -<i>z</i> + 1/2; (ii)
  189. <i>x</i> - 1/2, -<i>y</i> + 1/2, -<i>z</i> + 1/2; (iii) <i>x</i> -
  190. 1, <i>y</i>, <i>z</i>. </td>
  191. </tr>
  192. </table>
  193. </div>
  194. <!-- endfiguresdiv -->
  195. <div class="datablock1">
  196. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Pyrrolidinium chloride <span class="toplink"><a class="buttons" href="#top">top</a></span>
  197. <!-- endtoplinkspan -->
  198. </div>
  199. <!-- endheading2div -->
  200. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
  201. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  202. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  203. <colgroup span="2">
  204. <col width="50%"/>
  205. <col width="50%"/></colgroup>
  206. <tr>
  207. <td width="50%" class="tabledata">
  208. C<sub>4</sub>H<sub>10</sub>N<sup>+</sup>·Cl<sup>-</sup></td>
  209. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 232</td>
  210. </tr>
  211. <tr>
  212. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
  213. 107.58</td>
  214. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.146 Mg
  215. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  216. </tr>
  217. <tr>
  218. <td width="50%" class="tabledata">Orthorhombic,
  219. <i>P</i><i>n</i><i>m</i><i>a</i></td>
  220. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
  221. <span style="font-family:Times">?</span> = 0.71073 Å</td>
  222. </tr>
  223. <tr>
  224. <td width="50%" class="tabledata">Hall symbol: -P 2ac 2n</td>
  225. <td width="50%" class="tabledata">Cell parameters from 2321
  226. reflections</td>
  227. </tr>
  228. <tr>
  229. <td width="50%" class="tabledata"><i>a</i> = 7.4429 (4) Å</td>
  230. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 3.1-27.5º</td>
  231. </tr>
  232. <tr>
  233. <td width="50%" class="tabledata"><i>b</i> = 9.4104 (5) Å</td>
  234. <td width="50%" class="tabledata">µ = 0.48 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
  235. </tr>
  236. <tr>
  237. <td width="50%" class="tabledata"><i>c</i> = 8.9021 (4) Å</td>
  238. <td width="50%" class="tabledata"><i>T</i> = 200 K</td>
  239. </tr>
  240. <tr>
  241. <td width="50%" class="tabledata"><i>V</i> = 623.51 (5)
  242. Å<sup>3</sup></td>
  243. <td width="50%" class="tabledata">Block, colourless</td>
  244. </tr>
  245. <tr>
  246. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
  247. <td width="50%" class="tabledata">0.22 × 0.13 × 0.12
  248. mm</td>
  249. </tr>
  250. </table>
  251. <!-- endtabledatatable -->
  252. </div>
  253. <!-- endtablewrapcrystaldatalongdiv -->
  254. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
  255. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  256. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  257. <colgroup span="2">
  258. <col width="50%"/>
  259. <col width="50%"/></colgroup>
  260. <tr>
  261. <td width="50%" class="tabledata">Nonius KappaCCD<br/>
  262. diffractometer</td>
  263. <td width="50%" class="tabledata">608 reflections with <i>I</i>
  264. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
  265. </tr>
  266. <tr>
  267. <td width="50%" class="tabledata">Radiation source: rotating
  268. anode</td>
  269. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
  270. 0.037</td>
  271. </tr>
  272. <tr>
  273. <td width="50%" class="tabledata">Monochromator: MONTEL, graded
  274. multilayered X-ray optics</td>
  275. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
  276. 27.5º</td>
  277. </tr>
  278. <tr>
  279. <td width="50%" class="tabledata"><i>T</i> = 200 K</td>
  280. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
  281. 3.2º</td>
  282. </tr>
  283. <tr>
  284. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
  285. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>8?9</td>
  286. </tr>
  287. <tr>
  288. <td width="50%" class="tabledata">Absorption correction: none</td>
  289. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>12?12</td>
  290. </tr>
  291. <tr>
  292. <td width="50%" class="tabledata">4239 measured reflections</td>
  293. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>11?10</td>
  294. </tr>
  295. <tr>
  296. <td width="50%" class="tabledata">756 independent reflections</td>
  297. <td width="50%" class="tabledata"/>
  298. </tr>
  299. </table>
  300. <!-- endtabledatatable -->
  301. </div>
  302. <!-- endtablewrapdatacollectionlongdiv -->
  303. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
  304. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  305. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  306. <colgroup span="2">
  307. <col width="50%"/>
  308. <col width="50%"/></colgroup>
  309. <tr>
  310. <td width="50%" class="tabledata">Refinement on
  311. <i>F</i><sup>2</sup></td>
  312. <td width="50%" class="tabledata">Secondary atom site location:
  313. difference Fourier map</td>
  314. </tr>
  315. <tr>
  316. <td width="50%" class="tabledata">Least-squares matrix: full</td>
  317. <td width="50%" class="tabledata">Hydrogen site location: inferred
  318. from neighbouring sites</td>
  319. </tr>
  320. <tr>
  321. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
  322. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
  323. 0.040</td>
  324. <td width="50%" class="tabledata">H-atom parameters
  325. constrained</td>
  326. </tr>
  327. <tr>
  328. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
  329. 0.120</td>
  330. <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>
  331. 2</sup>) + (0.0625<i>P</i>)<sup>2</sup> + 0.1854<i>P</i>]<br/>
  332. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
  333. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
  334. </tr>
  335. <tr>
  336. <td width="50%" class="tabledata"><i>S</i> = 1.07</td>
  337. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
  338. 0.001</td>
  339. </tr>
  340. <tr>
  341. <td width="50%" class="tabledata">756 reflections</td>
  342. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.21 e
  343. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  344. </tr>
  345. <tr>
  346. <td width="50%" class="tabledata">31 parameters</td>
  347. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  348. </tr>
  349. <tr>
  350. <td width="50%" class="tabledata">Primary atom site location:
  351. structure-invariant direct methods</td>
  352. <td width="50%" class="tabledata">Extinction correction: none</td>
  353. </tr>
  354. </table>
  355. <!-- endtabledatatable -->
  356. </div>
  357. <!-- endtablewraprefinementdatalongdiv -->
  358. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
  359. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  360. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  361. <colgroup span="2">
  362. <col width="50%"/>
  363. <col width="50%"/></colgroup>
  364. <tr>
  365. <td width="50%" class="tabledata">
  366. C<sub>4</sub>H<sub>10</sub>N<sup>+</sup>·Cl<sup>-</sup></td>
  367. <td width="50%" class="tabledata"><i>V</i> = 623.51 (5)
  368. Å<sup>3</sup></td>
  369. </tr>
  370. <tr>
  371. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
  372. 107.58</td>
  373. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
  374. </tr>
  375. <tr>
  376. <td width="50%" class="tabledata">Orthorhombic,
  377. <i>P</i><i>n</i><i>m</i><i>a</i></td>
  378. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
  379. </tr>
  380. <tr>
  381. <td width="50%" class="tabledata"><i>a</i> = 7.4429 (4) Å</td>
  382. <td width="50%" class="tabledata">µ = 0.48 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
  383. </tr>
  384. <tr>
  385. <td width="50%" class="tabledata"><i>b</i> = 9.4104 (5) Å</td>
  386. <td width="50%" class="tabledata"><i>T</i> = 200 K</td>
  387. </tr>
  388. <tr>
  389. <td width="50%" class="tabledata"><i>c</i> = 8.9021 (4) Å</td>
  390. <td width="50%" class="tabledata">0.22 × 0.13 × 0.12
  391. mm</td>
  392. </tr>
  393. </table>
  394. <!-- endtabledatatable -->
  395. </div>
  396. <!-- endtablewrapcrystaldatashortdiv -->
  397. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
  398. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  399. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  400. <colgroup span="2">
  401. <col width="50%"/>
  402. <col width="50%"/></colgroup>
  403. <tr>
  404. <td width="50%" class="tabledata">Nonius KappaCCD<br/>
  405. diffractometer</td>
  406. <td width="50%" class="tabledata">756 independent reflections</td>
  407. </tr>
  408. <tr>
  409. <td width="50%" class="tabledata">Absorption correction: none</td>
  410. <td width="50%" class="tabledata">608 reflections with <i>I</i>
  411. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
  412. </tr>
  413. <tr>
  414. <td width="50%" class="tabledata">4239 measured reflections</td>
  415. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
  416. 0.037</td>
  417. </tr>
  418. </table>
  419. <!-- endtabledatatable -->
  420. </div>
  421. <!-- endtablewrapdatacollectionshortdiv -->
  422. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
  423. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  424. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  425. <colgroup span="2">
  426. <col width="50%"/>
  427. <col width="50%"/></colgroup>
  428. <tr>
  429. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
  430. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
  431. 0.040</td>
  432. <td width="50%" class="tabledata">31 parameters</td>
  433. </tr>
  434. <tr>
  435. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
  436. 0.120</td>
  437. <td width="50%" class="tabledata">H-atom parameters
  438. constrained</td>
  439. </tr>
  440. <tr>
  441. <td width="50%" class="tabledata"><i>S</i> = 1.07</td>
  442. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.21 e
  443. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  444. </tr>
  445. <tr>
  446. <td width="50%" class="tabledata">756 reflections</td>
  447. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  448. </tr>
  449. </table>
  450. <!-- endtabledatatable -->
  451. </div>
  452. <!-- endtablewraprefinementdatashortdiv -->
  453. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
  454. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  455. <table style="table-layout:fixed" width="100%" class="tabledata">
  456. <tr>
  457. <td class="tabledata">
  458. <p><b>Refinement</b>. Hydrogen atoms were placed in calculated
  459. positions (C-H 0.99 Å for methylene C atoms and N-H 0.92
  460. Å for N atoms) and were included in the refinement in the
  461. riding model approximation with U(H) set to 1.2
  462. <i>U</i><sub>eq</sub>(C) for C atoms and 1.2
  463. <i>U</i><sub>eq</sub>(N) for N atoms.</p>
  464. </td>
  465. </tr>
  466. </table>
  467. </div>
  468. <!-- endspecialdetailsdiv -->
  469. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
  470. equivalent isotropic displacement parameters
  471. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
  472. <!-- endtoplinkspan -->
  473. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  474. <tr>
  475. <td class="tabledata"/>
  476. <td class="tabledata"><i>x</i></td>
  477. <td class="tabledata"><i>y</i></td>
  478. <td class="tabledata"><i>z</i></td>
  479. <td class="tabledata">
  480. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
  481. <td class="tabledata"/>
  482. </tr>
  483. <tr>
  484. <td class="tabledata">N1</td>
  485. <td class="tabledata">0.2072 (3)</td>
  486. <td class="tabledata">0.2500</td>
  487. <td class="tabledata">0.3955 (3)</td>
  488. <td class="tabledata">0.0473 (6)</td>
  489. <td class="tabledata"/>
  490. </tr>
  491. <tr>
  492. <td class="tabledata">H101</td>
  493. <td class="tabledata">0.2341</td>
  494. <td class="tabledata">0.2500</td>
  495. <td class="tabledata">0.2946</td>
  496. <td class="tabledata">0.057*</td>
  497. <td class="tabledata"/>
  498. </tr>
  499. <tr>
  500. <td class="tabledata">H102</td>
  501. <td class="tabledata">0.0843</td>
  502. <td class="tabledata">0.2500</td>
  503. <td class="tabledata">0.4065</td>
  504. <td class="tabledata">0.057*</td>
  505. <td class="tabledata"/>
  506. </tr>
  507. <tr>
  508. <td class="tabledata">C1</td>
  509. <td class="tabledata">0.3204 (4)</td>
  510. <td class="tabledata">0.1712 (3)</td>
  511. <td class="tabledata">0.6283 (3)</td>
  512. <td class="tabledata">0.0781 (8)</td>
  513. <td class="tabledata"/>
  514. </tr>
  515. <tr>
  516. <td class="tabledata">H11</td>
  517. <td class="tabledata">0.2249</td>
  518. <td class="tabledata">0.1348</td>
  519. <td class="tabledata">0.6954</td>
  520. <td class="tabledata">0.094*</td>
  521. <td class="tabledata"/>
  522. </tr>
  523. <tr>
  524. <td class="tabledata">H12</td>
  525. <td class="tabledata">0.4376</td>
  526. <td class="tabledata">0.1348</td>
  527. <td class="tabledata">0.6641</td>
  528. <td class="tabledata">0.094*</td>
  529. <td class="tabledata"/>
  530. </tr>
  531. <tr>
  532. <td class="tabledata">C2</td>
  533. <td class="tabledata">0.2871 (3)</td>
  534. <td class="tabledata">0.1242 (2)</td>
  535. <td class="tabledata">0.4702 (3)</td>
  536. <td class="tabledata">0.0623 (6)</td>
  537. <td class="tabledata"/>
  538. </tr>
  539. <tr>
  540. <td class="tabledata">H21</td>
  541. <td class="tabledata">0.4009</td>
  542. <td class="tabledata">0.0963</td>
  543. <td class="tabledata">0.4208</td>
  544. <td class="tabledata">0.075*</td>
  545. <td class="tabledata"/>
  546. </tr>
  547. <tr>
  548. <td class="tabledata">H22</td>
  549. <td class="tabledata">0.2032</td>
  550. <td class="tabledata">0.0427</td>
  551. <td class="tabledata">0.4677</td>
  552. <td class="tabledata">0.075*</td>
  553. <td class="tabledata"/>
  554. </tr>
  555. <tr>
  556. <td class="tabledata">Cl1</td>
  557. <td class="tabledata">0.29515 (8)</td>
  558. <td class="tabledata">0.2500</td>
  559. <td class="tabledata">0.05610 (7)</td>
  560. <td class="tabledata">0.0488 (3)</td>
  561. <td class="tabledata"/>
  562. </tr>
  563. </table>
  564. </div>
  565. <!-- endtablewrapcoordsdiv -->
  566. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
  567. displacement parameters (Å<sup>2</sup>)</span>
  568. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  569. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  570. <tr>
  571. <td class="tabledata"/>
  572. <td class="tabledata"><i>U</i><sup>11</sup></td>
  573. <td class="tabledata"><i>U</i><sup>22</sup></td>
  574. <td class="tabledata"><i>U</i><sup>33</sup></td>
  575. <td class="tabledata"><i>U</i><sup>12</sup></td>
  576. <td class="tabledata"><i>U</i><sup>13</sup></td>
  577. <td class="tabledata"><i>U</i><sup>23</sup></td>
  578. </tr>
  579. <tr>
  580. <td class="tabledata">N1</td>
  581. <td class="tabledata">0.0466 (12)</td>
  582. <td class="tabledata">0.0500 (13)</td>
  583. <td class="tabledata">0.0452 (12)</td>
  584. <td class="tabledata">0.000</td>
  585. <td class="tabledata"><span style="font-family:Times">?</span>0.0007 (10)</td>
  586. <td class="tabledata">0.000</td>
  587. </tr>
  588. <tr>
  589. <td class="tabledata">C1</td>
  590. <td class="tabledata">0.102 (2)</td>
  591. <td class="tabledata">0.0775 (16)</td>
  592. <td class="tabledata">0.0553 (14)</td>
  593. <td class="tabledata">0.0109 (14)</td>
  594. <td class="tabledata"><span style="font-family:Times">?</span>0.0060 (13)</td>
  595. <td class="tabledata">0.0106 (12)</td>
  596. </tr>
  597. <tr>
  598. <td class="tabledata">C2</td>
  599. <td class="tabledata">0.0803 (16)</td>
  600. <td class="tabledata">0.0411 (11)</td>
  601. <td class="tabledata">0.0657 (14)</td>
  602. <td class="tabledata">0.0045 (10)</td>
  603. <td class="tabledata">0.0013 (11)</td>
  604. <td class="tabledata">0.0050 (9)</td>
  605. </tr>
  606. <tr>
  607. <td class="tabledata">Cl1</td>
  608. <td class="tabledata">0.0477 (4)</td>
  609. <td class="tabledata">0.0528 (4)</td>
  610. <td class="tabledata">0.0459 (4)</td>
  611. <td class="tabledata">0.000</td>
  612. <td class="tabledata"><span style="font-family:Times">?</span>0.0020 (3)</td>
  613. <td class="tabledata">0.000</td>
  614. </tr>
  615. </table>
  616. </div>
  617. <!-- endtablewrapadpsdiv -->
  618. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
  619. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
  620. <!-- endtoplinkspan --><!-- startgeom -->
  621. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  622. <colgroup span="4">
  623. <col width="30%"/>
  624. <col width="20%"/>
  625. <col width="30%"/>
  626. <col width="20%"/></colgroup>
  627. <tr>
  628. <td width="30%" class="tabledata">N1-C2<sup>i</sup></td>
  629. <td width="20%" class="tabledata">1.482 (3)</td>
  630. <td width="30%" class="tabledata">C1-C2</td>
  631. <td width="20%" class="tabledata">1.495 (4)</td>
  632. </tr>
  633. <tr>
  634. <td width="30%" class="tabledata">N1-C2</td>
  635. <td width="20%" class="tabledata">1.482 (2)</td>
  636. <td width="30%" class="tabledata">C1-H11</td>
  637. <td width="20%" class="tabledata">0.9900</td>
  638. </tr>
  639. <tr>
  640. <td width="30%" class="tabledata">N1-H101</td>
  641. <td width="20%" class="tabledata">0.9200</td>
  642. <td width="30%" class="tabledata">C1-H12</td>
  643. <td width="20%" class="tabledata">0.9900</td>
  644. </tr>
  645. <tr>
  646. <td width="30%" class="tabledata">N1-H102</td>
  647. <td width="20%" class="tabledata">0.9200</td>
  648. <td width="30%" class="tabledata">C2-H21</td>
  649. <td width="20%" class="tabledata">0.9900</td>
  650. </tr>
  651. <tr>
  652. <td width="30%" class="tabledata">C1-C1<sup>i</sup></td>
  653. <td width="20%" class="tabledata">1.482 (5)</td>
  654. <td width="30%" class="tabledata">C2-H22</td>
  655. <td width="20%" class="tabledata">0.9900</td>
  656. </tr>
  657. <tr>
  658. <td width="25%" class="tabledata"/>
  659. <td width="25%" class="tabledata"/>
  660. <td width="25%" class="tabledata"/>
  661. <td width="25%" class="tabledata"/>
  662. </tr>
  663. <tr>
  664. <td width="30%" class="tabledata">C2<sup>i</sup>-N1-C2</td>
  665. <td width="20%" class="tabledata">105.9 (2)</td>
  666. <td width="30%" class="tabledata">C1<sup>i</sup>-C1-H12</td>
  667. <td width="20%" class="tabledata">110.3</td>
  668. </tr>
  669. <tr>
  670. <td width="30%" class="tabledata">C2<sup>i</sup>-N1-H101</td>
  671. <td width="20%" class="tabledata">110.5</td>
  672. <td width="30%" class="tabledata">C2-C1-H12</td>
  673. <td width="20%" class="tabledata">110.3</td>
  674. </tr>
  675. <tr>
  676. <td width="30%" class="tabledata">C2-N1-H101</td>
  677. <td width="20%" class="tabledata">110.5</td>
  678. <td width="30%" class="tabledata">H11-C1-H12</td>
  679. <td width="20%" class="tabledata">108.5</td>
  680. </tr>
  681. <tr>
  682. <td width="30%" class="tabledata">C2<sup>i</sup>-N1-H102</td>
  683. <td width="20%" class="tabledata">110.5</td>
  684. <td width="30%" class="tabledata">N1-C2-C1</td>
  685. <td width="20%" class="tabledata">104.64 (19)</td>
  686. </tr>
  687. <tr>
  688. <td width="30%" class="tabledata">C2-N1-H102</td>
  689. <td width="20%" class="tabledata">110.5</td>
  690. <td width="30%" class="tabledata">N1-C2-H21</td>
  691. <td width="20%" class="tabledata">110.8</td>
  692. </tr>
  693. <tr>
  694. <td width="30%" class="tabledata">H101-N1-H102</td>
  695. <td width="20%" class="tabledata">108.7</td>
  696. <td width="30%" class="tabledata">C1-C2-H21</td>
  697. <td width="20%" class="tabledata">110.8</td>
  698. </tr>
  699. <tr>
  700. <td width="30%" class="tabledata">C1<sup>i</sup>-C1-C2</td>
  701. <td width="20%" class="tabledata">107.20 (13)</td>
  702. <td width="30%" class="tabledata">N1-C2-H22</td>
  703. <td width="20%" class="tabledata">110.8</td>
  704. </tr>
  705. <tr>
  706. <td width="30%" class="tabledata">C1<sup>i</sup>-C1-H11</td>
  707. <td width="20%" class="tabledata">110.3</td>
  708. <td width="30%" class="tabledata">C1-C2-H22</td>
  709. <td width="20%" class="tabledata">110.8</td>
  710. </tr>
  711. <tr>
  712. <td width="30%" class="tabledata">C2-C1-H11</td>
  713. <td width="20%" class="tabledata">110.3</td>
  714. <td width="30%" class="tabledata">H21-C2-H22</td>
  715. <td width="20%" class="tabledata">108.9</td>
  716. </tr>
  717. <tr>
  718. <td width="25%" class="tabledata"/>
  719. <td width="25%" class="tabledata"/>
  720. <td width="25%" class="tabledata"/>
  721. <td width="25%" class="tabledata"/>
  722. </tr>
  723. <tr>
  724. <td width="30%" class="tabledata">C2<sup>i</sup>-N1-C2-C1</td>
  725. <td width="20%" class="tabledata">31.4 (3)</td>
  726. <td width="30%" class="tabledata">C1<sup>i</sup>-C1-C2-N1</td>
  727. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>19.16 (18)</td>
  728. </tr>
  729. </table>
  730. <table style="table-layout:fixed" width="100%" class="noborder">
  731. <tr>
  732. <td class="tabledata">Symmetry codes: (i) <i>x</i>,
  733. ?<i>y</i>+1/2, <i>z</i>.</td>
  734. </tr>
  735. </table>
  736. </div>
  737. <!-- endtablewrapgeomlongdiv -->
  738. <div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (Å, °)</span>
  739. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  740. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  741. <colgroup span="5">
  742. <col width="40%"/>
  743. <col width="15%"/>
  744. <col width="15%"/>
  745. <col width="15%"/>
  746. <col width="15%"/></colgroup>
  747. <tr>
  748. <td width="40%" class="tabledata">
  749. <i>D</i>-H···<i>A</i></td>
  750. <td width="15%" class="tabledata"><i>D</i>-H</td>
  751. <td width="15%" class="tabledata">H···<i>A</i></td>
  752. <td width="15%" class="tabledata">
  753. <i>D</i>···<i>A</i></td>
  754. <td width="15%" class="tabledata">
  755. <i>D</i>-H···<i>A</i></td>
  756. </tr>
  757. <tr>
  758. <td width="40%" class="tabledata">N1-H101···Cl1</td>
  759. <td width="15%" class="tabledata">0.92</td>
  760. <td width="15%" class="tabledata">2.17</td>
  761. <td width="15%" class="tabledata">3.091 (3)</td>
  762. <td width="15%" class="tabledata">180</td>
  763. </tr>
  764. <tr>
  765. <td width="40%" class="tabledata">
  766. N1-H102···Cl1<sup>ii</sup></td>
  767. <td width="15%" class="tabledata">0.92</td>
  768. <td width="15%" class="tabledata">2.18</td>
  769. <td width="15%" class="tabledata">3.097 (2)</td>
  770. <td width="15%" class="tabledata">177</td>
  771. </tr>
  772. </table>
  773. <table style="table-layout:fixed" width="100%" class="noborder">
  774. <tr>
  775. <td class="tabledata">Symmetry codes: (ii) <i>x</i>?1/2,
  776. <i>y</i>, ?<i>z</i>+1/2.</td>
  777. </tr>
  778. </table>
  779. </div>
  780. <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
  781. <!-- startgeom --><!-- endgeom -->
  782. <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
  783. Hydrogen-bond geometry (Å, °)</span>
  784. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  785. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  786. <colgroup span="5">
  787. <col width="40%"/>
  788. <col width="15%"/>
  789. <col width="15%"/>
  790. <col width="15%"/>
  791. <col width="15%"/></colgroup>
  792. <tr>
  793. <td width="40%" class="tabledata">
  794. <i>D</i>-H···<i>A</i></td>
  795. <td width="15%" class="tabledata"><i>D</i>-H</td>
  796. <td width="15%" class="tabledata">H···<i>A</i></td>
  797. <td width="15%" class="tabledata">
  798. <i>D</i>···<i>A</i></td>
  799. <td width="15%" class="tabledata">
  800. <i>D</i>-H···<i>A</i></td>
  801. </tr>
  802. <tr>
  803. <td width="40%" class="tabledata">N1-H101···Cl1</td>
  804. <td width="15%" class="tabledata">0.92</td>
  805. <td width="15%" class="tabledata">2.17</td>
  806. <td width="15%" class="tabledata">3.091 (3)</td>
  807. <td width="15%" class="tabledata">180</td>
  808. </tr>
  809. <tr>
  810. <td width="40%" class="tabledata">
  811. N1-H102···Cl1<sup>i</sup></td>
  812. <td width="15%" class="tabledata">0.92</td>
  813. <td width="15%" class="tabledata">2.18</td>
  814. <td width="15%" class="tabledata">3.097 (2)</td>
  815. <td width="15%" class="tabledata">177</td>
  816. </tr>
  817. </table>
  818. <table style="table-layout:fixed" width="100%" class="noborder">
  819. <tr>
  820. <td class="tabledata">Symmetry codes: (i) <i>x</i>?1/2,
  821. <i>y</i>, ?<i>z</i>+1/2.</td>
  822. </tr>
  823. </table>
  824. </div>
  825. <!-- endtablewraphbondsshortdiv -->
  826. </div>
  827. <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
  828. <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/>
  829. <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  830. </div>
  831. <!-- endheading2div -->
  832. <p>TK thanks the Hanns Seidel Stiftung for a personal grant funded
  833. by the German Bundesministerium für Bildung und Forschung.</p>
  834. </div>
  835. <!-- endacknowledgementsdiv -->
  836. <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./bi2348bdy.html#References">references</a></div>
  837. <!-- endreferencesdiv -->
  838. <div class="publreferences"><a id="publreferences" name="publreferences"/>
  839. <div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  840. </div>
  841. <!-- endheading2div -->
  842. <p>Cremer, D. &amp; Pople, J. A. (1975). <i>J. Am. Chem. Soc.</i>
  843. <b>97</b>, 1354-1358.<br/>
  844. <br/>
  845. Farrugia, L. J. (1997). <i>J. Appl. Cryst.</i> <b>30</b>,
  846. 565.<br/>
  847. <br/>
  848. Folmer-Anderson, J. F., Lynch, V. M. &amp; Anslyn, E. V. (2005).
  849. <i>Chem. Eur. J.</i> <b>11</b>, 5319-5326.<br/>
  850. <br/>
  851. Jakubas, R., Bednarska-Bolek, B., Zaleski, J., Medycki, W.,
  852. Holderna-Natkaniec, K., Zielinski, P. &amp; Galazka, M. (2005).
  853. <i>Solid State Sci.</i> <b>7</b>, 381-390.<br/>
  854. <br/>
  855. Kashino, S., Kataoka, S. &amp; Haisa, M. (1978). <i>Bull. Chem.
  856. Soc. Jpn</i>, <b>51</b>, 1717-1722.<br/>
  857. <br/>
  858. Moritani, Y., Sasahara, N., Kashino, S. &amp; Haisa, M. (1987).
  859. <i>Acta Cryst.</i> C<b>43</b>, 154-158.<br/>
  860. <br/>
  861. Nonius (2004). <i>COLLECT</i>. Nonius BV, Delft, The
  862. Netherlands.<br/>
  863. <br/>
  864. Otwinowski, Z. &amp; Minor, W. (1997). <i>Methods in
  865. Enzymology</i>, Vol. 276, <i>Macromolecular Crystallography</i>,
  866. Part A, edited by C. W. Carter Jr &amp; R. M. Sweet, pp. 307-326.
  867. New York: Academic Press.<br/>
  868. <br/>
  869. Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>,
  870. 112-122.<br/>
  871. <br/>
  872. </p>
  873. </div>
  874. <!-- endpublreferencesdiv -->
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