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  20. <a name="top"></a><h1 class="suptitle">supplementary materials</h1><br /><div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0" /></a><a href="./at2552.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2552sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2552sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2552Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2552sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2552checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=diaquadimethanolbis%20or%20tetrazol%20or%20benzoato%20or%20zinc&amp;from=at2552" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a>&nbsp;<a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0" /></a></div><p class="scheme"><img src="./at2552contents.gif" alt="at2552 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, m624&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808008490">doi:10.1107/S1600536808008490</a></font> ]</p></div>
    21. 

  21. <h3>Diaquadimethanolbis[4-(1<span class="it"><i>H</i></span>-tetrazol-1-yl)benzoato]zinc(II) dihydrate</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20S.-M.">S.-M.  Zhang</a></h3>
    22. 

  22. <div class="abstract">
    23. 

  23. <a name="abstract"></a>
    24. 

  24. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    25. 

  25. </div>
    26. 

  26. <!-- endheading2div --><p>In the title compound, [Zn(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>5</sub></span>N<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>2</sub></span>(CH<span class="inf"><sub>3</sub></span>OH)<span class="inf"><sub>2</sub></span>(H<span class="inf"><sub>2</sub></span>O)<span class="inf"><sub>2</sub></span>]&middot;2H<span class="inf"><sub>2</sub></span>O, the Zn<span class="sup"><sup>II</sup></span> ion lies on an inversion centre and is coordinated by two O atoms from two 4-(tetrazol-1-yl)benzoate ligands, two O atoms from two methanol molecules and two O atoms from two water molecules in a slightly distorted octahedral geometry. In addition, there are two uncoordinated water molecules in the crystal structure. The crystal structure is stabilized by intermolecular O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O hydrogen bonds.</p></div>
    27. 

  27. <!-- endabstractdiv -->
    28. 

  28. 

  29. 

  30. 

  31. 

  32. 

  33. <div class="contentslist">
    34. 

  34. <ul>
    35. 

  35. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    36. 

  36. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    37. 

  37. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    38. 

  38. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    39. 

  39. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    40. 

  40. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    41. 

  41. <li><a title="(I)" href="#chemicalname1">Diaquadimethanolbis[4-(1H-tetrazol-1-yl)benzoato]zinc(II) dihydrate </a><ul>
    42. 

  42. <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
    43. 

  43. <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
    44. 

  44. <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
    45. 

  45. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    46. 

  46. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
    47. 

  47. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    48. 

  48. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    49. 

  49. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    50. 

  50. <li class="ligeomshort"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    51. 

  51. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    52. 

  52. </ul></li>
    53. 

  53. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    54. 

  54. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    55. 

  55. </ul>
    56. 

  56. </div>
    57. 

  57. <!-- endcontentslistdiv -->
    58. 

  58. 

  59. <div class="comment">
    60. 

  60. <a name="comment"></a>
    61. 

  61. <div class="heading2">
    62. 

  62. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    63. 

  63. </div>
    64. 

  64. <!-- endheading2div --><p>Coordination architectures formed from 1<i>H</i>-tetrazol and its derivatives
    65. 

  65. have attracted wide attentions in recent years, due to not only their
    66. 

  66. fascinating structures and topologies, but also their potential applications
    67. 

  67. in luminescence, magnetism and gas storage (Dinca, <i>et al.</i>, 2006;
    68. 

  68. Li,
    69. 

  69. <i>et al.</i>, 2007). However, there are rare reports (Zou, <i>et
    70. 

  70. al.</i>,
    71. 

  71. 2005) of the coordination systems using the benzoic acids with
    72. 

  72. N-heterocycle
    73. 

  73. as ligands. So we synthesized several coordination compounds by such ligands.
    74. 

  74. And here we report the structure of title compound (I).</p><p>The structure of (I) consists of discrete neutral unit
    75. 

  75. [Zn(C<sub>8</sub>H<sub>5</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>(CH<sub>3</sub>OH)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], and two lattice water
    76. 

  76. molecules (Fig. 1), atom Zn1 lies on an inversion centre and is coordinated by
    77. 

  77. two O atoms from two 4-(tetrazol-1-yl) benzoate ligands, two O atoms from two
    78. 

  78. methanol molecules and two O atoms from two water molecules in a distorted
    79. 

  79. octahedral geometry.The metal ion of (I) is bonded to the carboxyl group of
    80. 

  80. 4-(tetrazol-1-yl) benzoate, which is remarkably different from our previous
    81. 

  81. reported compound that using the same ligand with N donor coordinating to
    82. 

  82. metal ion (Zhang <i>et al.</i>, 2007). The crystal stacking of (I)
    83. 

  83. (Fig. 2) is
    84. 

  84. stabilized by the intermolecular O&#8212;H&#183;&#183;&#183;O hydrogen bonds (Table 2).</p>
    85. 

  85. </div>
    86. 

  86. <!-- endcommentdiv -->
    87. 

  87. 

  88. 

  89. <div class="relatedliterature">
    90. 

  90. <a name="relatedliterature"></a>
    91. 

  91. <div class="heading2">
    92. 

  92. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    93. 

  93. </div>
    94. 

  94. <!-- endheading2div --><p>For related literature, see: Zou <i>et al.</i> (2005); Dinca <i>et
    95. 

  95. al.</i>
    96. 

  96. (2006); Li <i>et al.</i> (2007); Zhang &amp; Du (2007).</p>
    97. 

  97. </div>
    98. 

  98. <!-- endrelatedliteraturediv -->
    99. 

  99. 

  100. 

  101. <div class="experimental">
    102. 

  102. <a name="experimental"></a>
    103. 

  103. <div class="heading2">
    104. 

  104. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    105. 

  105. </div>
    106. 

  106. <!-- endheading2div --><p>A solution of Zn(NO<sub>3</sub>)<sub>2</sub>.6H<sub>2</sub>O (0.1 mmol) in water (5 ml) was added to a
    107. 

  107. solution of 4-(tetrazol-1-yl) benzoic acid (38 mg, 0.2 mmol) and sodium
    108. 

  108. hydroxide (8 mg, 0.2 mmol) in methanol (5 mL). The reaction mixture was
    109. 

  109. stirred for 30 min and then filtered. Colourless crystals of (I) suitable for
    110. 

  110. X-ray diffraction were obtained by slow evaporation after two weeks [yield:
    111. 

  111. 46%].</p>
    112. 

  112. </div>
    113. 

  113. <!-- endexperimentaldiv -->
    114. 

  114. 

  115. 

  116. <div class="refinement">
    117. 

  117. <a name="refinement"></a>
    118. 

  118. <div class="heading2">
    119. 

  119. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    120. 

  120. </div>
    121. 

  121. <!-- endheading2div --><p>H atoms of C were included in calculated positions and treated in the
    122. 

  122. subsequent refinement as riding atoms, with C&#8212;H = 0.93 and 0.96 &#197; and
    123. 

  123. <i>U</i><sub>iso</sub>(H) = 1.2 and 1.5 <i>U</i><sub>eq</sub>(C,<i>N</i>). The H atoms of water
    124. 

  124. was located in Fourier difference map and refined without restraint.</p>
    125. 

  125. </div>
    126. 

  126. <!-- endrefinementdiv -->
    127. 

  127. 

  128. 

  129. <div class="computingdetails">
    130. 

  130. <a name="computingdetails"></a>
    131. 

  131. <div class="heading2">
    132. 

  132. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    133. 

  133. </div>
    134. 

  134. <!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 1998); cell refinement: <i>SAINT</i> (Bruker, 1998); data reduction: <i>SAINT</i> (Bruker, 1998); program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    135. 

  135. </div>
    136. 

  136. <!-- endcomputingdetailsdiv -->
    137. 

  137. 

  138. 

  139. <div class="schemes">
    140. 

  140. <a href="./at2552scheme1.gif"></a>
    141. 

  141. </div>
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  142. <!-- endschemesdiv -->
    143. 

  143. 

  144. <div class="figures">
    145. 

  145. 

  146. <div class="tablewrap">
    147. 

  147. <a name="figures"></a>
    148. 

  148. <div class="heading2">
    149. 

  149. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    150. 

  150. </div>
    151. 

  151. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    152. 

  152. <colgroup span="2">
    153. 

  153. <col width="110"></col>
    154. 

  154. <col></col>
    155. 

  155. </colgroup>
    156. 

  156. <tr><td class="nodecs" align="center" width="110">
    157. 

  157. <a href="./at2552fig1.html"><img width="100" src="./at2552fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    158. 

  158. </td><td class="nodecs" valign="middle" >
    159. 

  159. <font size="2">Fig. 1.  The molecular structure of (I), with 30% probability displacement ellipsoids.
    160. 

  160. [Symmetry code: (A) -x+1, -y, -z+2.]</font>
    161. 

  161. </td></tr>
    162. 

  162. <tr><td class="nodecs" align="center" width="110">
    163. 

  163. <a href="./at2552fig2.html"><img width="100" src="./at2552fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
    164. 

  164. </td><td class="nodecs" valign="middle" >
    165. 

  165. <font size="2">Fig. 2.  A portion of the crystal stacking structure, showing the intermolecular
    166. 

  166. O&#8212;H&#183;&#183;&#183;O, hydrogen bonds as dashed lines.</font>
    167. 

  167. </td></tr>
    168. 

  168. </table>
    169. 

  169. </div>
    170. 

  170. 

  171. </div>
    172. 

  172. <!-- endfiguresdiv -->
    173. 

  173. 

  174. <div class="datablock1">
    175. 

  175. 

  176. 

  177. <div class="heading2">
    178. 

  178. <a name="chemicalname1"></a>Diaquadimethanolbis[4-(1H-tetrazol-1-yl)benzoato]zinc(II) dihydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    179. 

  179. </div>
    180. 

  180. <!-- endheading2div -->
    181. 

  181. 

  182. 

  183. <div class="tablewrapcrystaldatalong">
    184. 

  184. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    185. 

  185. <colgroup span="2">
    186. 

  186. <col width="50%"></col>
    187. 

  187. <col width="50%"></col>
    188. 

  188. </colgroup>
    189. 

  189. <tr><td width="50%" class="tabledata" >[Zn(C<sub>8</sub>H<sub>5</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>(CH<sub>4</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]&#183;2H<sub>2</sub>O</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 600</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 579.84</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.611 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 2ybc</td><td width="50%" class="tabledata" >Cell parameters from 11248 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 13.220 (3) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 3.1&#8211;27.6&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 7.1551 (14) &#197;</td><td width="50%" class="tabledata" >&#181; = 1.10 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 12.636 (3) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 90.24 (3)&#186;</td><td width="50%" class="tabledata" >Block, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1195.3 (4)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.20 &#215; 0.18 &#215; 0.16 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 2</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    190. 

  190. </div>
    191. 

  191. <!-- endtablewrapcrystaldatalongdiv -->
    192. 

  192. 

  193. <div class="tablewrapdatacollectionlong">
    194. 

  194. <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    195. 

  195. <colgroup span="2">
    196. 

  196. <col width="50%"></col>
    197. 

  197. <col width="50%"></col>
    198. 

  198. </colgroup>
    199. 

  199. <tr><td width="50%" class="tabledata" >Bruker P4  <br />diffractometer</td><td width="50%" class="tabledata" >2746 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >2359 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.045</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 293(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 27.5&#186;</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 3.1&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 1998)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>17&#8594;17</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.810, <i>T</i><sub>max</sub> = 0.844</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>9&#8594;9</td></tr><tr><td width="50%" class="tabledata" >12254 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>16&#8594;16</td></tr></table><!-- endtabledatatable -->
    200. 

  200. </div>
    201. 

  201. <!-- endtablewrapdatacollectionlongdiv -->
    202. 

  202. 

  203. <div class="tablewraprefinementdatalong">
    204. 

  204. <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    205. 

  205. <colgroup span="2">
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  206. <col width="50%"></col>
    207. 

  207. <col width="50%"></col>
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  208. </colgroup>
    209. 

  209. <tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >H atoms treated by a mixture of<br /> independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.032</td><td width="50%" class="tabledata" >&#160;   <i>w</i> = 1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0297<i>P</i>)<sup>2</sup> + 0.5826<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.076</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> = 0.001</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.04</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.29 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2746 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.23 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >188 parameters</td><td width="50%" class="tabledata" >Extinction correction: SHELXL97 (Sheldrick, 2008), Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup><span style="font-family:Times">&#955;</span><sup>3</sup>/sin(2<span style="font-family:Times">&#952;</span>)]<sup>-1/4</sup></td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Extinction coefficient: 0.0228 (12)</td></tr><tr><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    210. 

  210. </div>
    211. 

  211. <!-- endtablewraprefinementdatalongdiv -->
    212. 

  212. 

  213. <div class="tablewrapcrystaldatashort">
    214. 

  214. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    215. 

  215. <colgroup span="2">
    216. 

  216. <col width="50%"></col>
    217. 

  217. <col width="50%"></col>
    218. 

  218. </colgroup>
    219. 

  219. <tr><td width="50%" class="tabledata" >[Zn(C<sub>8</sub>H<sub>5</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>(CH<sub>4</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]&#183;2H<sub>2</sub>O</td><td width="50%" class="tabledata" ><i>V</i> = 1195.3 (4)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 579.84</td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 13.220 (3) &#197;</td><td width="50%" class="tabledata" >&#181; = 1.10 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 7.1551 (14) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 12.636 (3) &#197;</td><td width="50%" class="tabledata" >0.20 &#215; 0.18 &#215; 0.16 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 90.24 (3)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    220. 

  220. </div>
    221. 

  221. <!-- endtablewrapcrystaldatashortdiv -->
    222. 

  222. 

  223. <div class="tablewrapdatacollectionshort">
    224. 

  224. <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    225. 

  225. <colgroup span="2">
    226. 

  226. <col width="50%"></col>
    227. 

  227. <col width="50%"></col>
    228. 

  228. </colgroup>
    229. 

  229. <tr><td width="50%" class="tabledata" >Bruker P4  <br />diffractometer</td><td width="50%" class="tabledata" >2746 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 1998)</td><td width="50%" class="tabledata" >2359 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.810, <i>T</i><sub>max</sub> = 0.844</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.045</td></tr><tr><td width="50%" class="tabledata" >12254 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    230. 

  230. </div>
    231. 

  231. <!-- endtablewrapdatacollectionshortdiv -->
    232. 

  232. 

  233. <div class="tablewraprefinementdatashort">
    234. 

  234. <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    235. 

  235. <colgroup span="2">
    236. 

  236. <col width="50%"></col>
    237. 

  237. <col width="50%"></col>
    238. 

  238. </colgroup>
    239. 

  239. <tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.032</td><td width="50%" class="tabledata" >188 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.076</td><td width="50%" class="tabledata" >H atoms treated by a mixture of<br /> independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.04</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.29 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2746 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.23 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
    240. 

  240. </div>
    241. 

  241. <!-- endtablewraprefinementdatashortdiv -->
    242. 

  242. <div class="specialdetails">
    243. 

  243. 

  244. <div class="tablewrap">
    245. 

  245. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    246. 

  246. <table style="table-layout:fixed" width="100%" class="tabledata">
    247. 

  247. <tr><td class="tabledata"><p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
    248. 

  248. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    249. 

  249. into account individually in the estimation of e.s.d.'s in distances, angles
    250. 

  250. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    251. 

  251. used when they are defined by crystal symmetry. An approximate (isotropic)
    252. 

  252. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    253. 

  253. planes.</p></td></tr>
    254. 

  254. <tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
    255. 

  255. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    256. 

  256. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    257. 

  257. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    258. 

  258. <span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
    259. 

  259. and is not relevant to the choice of reflections for refinement.
    260. 

  260. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    261. 

  261. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    262. 

  262. even larger.</p></td></tr></table>
    263. 

  263. </div>
    264. 

  264. 

  265. </div>
    266. 

  266. <!-- endspecialdetailsdiv -->
    267. 

  267. 

  268. <div class="tablewrapcoords">
    269. 

  269. <a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Zn1</td><td class="tabledata" >0.5000</td><td class="tabledata" >0.0000</td><td class="tabledata" >1.0000</td><td class="tabledata" >0.02298 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.63696 (9)</td><td class="tabledata" >0.0452 (2)</td><td class="tabledata" >0.92928 (10)</td><td class="tabledata" >0.0313 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.73211 (10)</td><td class="tabledata" >0.1468 (2)</td><td class="tabledata" >1.06367 (10)</td><td class="tabledata" >0.0399 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.97854 (12)</td><td class="tabledata" >0.0991 (2)</td><td class="tabledata" >0.77039 (14)</td><td class="tabledata" >0.0231 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N4</td><td class="tabledata" >1.06694 (11)</td><td class="tabledata" >0.0940 (2)</td><td class="tabledata" >0.70586 (12)</td><td class="tabledata" >0.0243 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.80990 (13)</td><td class="tabledata" >0.1028 (2)</td><td class="tabledata" >0.89760 (14)</td><td class="tabledata" >0.0228 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N3</td><td class="tabledata" >1.06465 (12)</td><td class="tabledata" >0.1453 (3)</td><td class="tabledata" >0.60316 (13)</td><td class="tabledata" >0.0339 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.90418 (13)</td><td class="tabledata" >0.1480 (3)</td><td class="tabledata" >0.93867 (14)</td><td class="tabledata" >0.0259 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" >0.9104</td><td class="tabledata" >0.1793</td><td class="tabledata" >1.0098</td><td class="tabledata" >0.031*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >1.21854 (12)</td><td class="tabledata" >0.0669 (3)</td><td class="tabledata" >0.64661 (14)</td><td class="tabledata" >0.0342 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.88492 (14)</td><td class="tabledata" >0.0580 (3)</td><td class="tabledata" >0.72624 (15)</td><td class="tabledata" >0.0282 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7</td><td class="tabledata" >0.8786</td><td class="tabledata" >0.0294</td><td class="tabledata" >0.6547</td><td class="tabledata" >0.034*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.98863 (14)</td><td class="tabledata" >0.1470 (3)</td><td class="tabledata" >0.87560 (15)</td><td class="tabledata" >0.0274 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" >1.0516</td><td class="tabledata" >0.1782</td><td class="tabledata" >0.9035</td><td class="tabledata" >0.033*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.71954 (13)</td><td class="tabledata" >0.0989 (3)</td><td class="tabledata" >0.96960 (14)</td><td class="tabledata" >0.0256 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >1.16184 (14)</td><td class="tabledata" >0.0462 (3)</td><td class="tabledata" >0.72993 (16)</td><td class="tabledata" >0.0291 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1</td><td class="tabledata" >1.1840</td><td class="tabledata" >0.0047</td><td class="tabledata" >0.7958</td><td class="tabledata" >0.035*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.80137 (14)</td><td class="tabledata" >0.0608 (3)</td><td class="tabledata" >0.79125 (15)</td><td class="tabledata" >0.0279 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" >0.7380</td><td class="tabledata" >0.0339</td><td class="tabledata" >0.7629</td><td class="tabledata" >0.033*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >1.15560 (13)</td><td class="tabledata" >0.1290 (3)</td><td class="tabledata" >0.56869 (14)</td><td class="tabledata" >0.0375 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.54347 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2616 (2)</td><td class="tabledata" >1.06193 (13)</td><td class="tabledata" >0.0380 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.63908 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3252 (3)</td><td class="tabledata" >1.0949 (2)</td><td class="tabledata" >0.0470 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.6907</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2579</td><td class="tabledata" >1.0578</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >0.6451</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4563</td><td class="tabledata" >1.0799</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9C</td><td class="tabledata" >0.6467</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3050</td><td class="tabledata" >1.1696</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2W</td><td class="tabledata" >0.43377 (14)</td><td class="tabledata" >0.4734 (2)</td><td class="tabledata" >0.16558 (13)</td><td class="tabledata" >0.0340 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1W</td><td class="tabledata" >0.54904 (11)</td><td class="tabledata" >0.14327 (19)</td><td class="tabledata" >1.13919 (10)</td><td class="tabledata" >0.0289 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1WA</td><td class="tabledata" >0.5471</td><td class="tabledata" >0.0718</td><td class="tabledata" >1.1898</td><td class="tabledata" >0.043*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2WA</td><td class="tabledata" >0.378 (2)</td><td class="tabledata" >0.457 (4)</td><td class="tabledata" >0.156 (2)</td><td class="tabledata" >0.053 (9)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2WB</td><td class="tabledata" >0.463 (2)</td><td class="tabledata" >0.382 (4)</td><td class="tabledata" >0.156 (2)</td><td class="tabledata" >0.061 (10)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1WB</td><td class="tabledata" >0.612 (2)</td><td class="tabledata" >0.155 (4)</td><td class="tabledata" >1.121 (2)</td><td class="tabledata" >0.058 (8)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3M</td><td class="tabledata" >0.5060 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.325 (4)</td><td class="tabledata" >1.088 (2)</td><td class="tabledata" >0.047 (8)*</td><td class="tabledata" ></td></tr></table>
    270. 

  270. </div>
    271. 

  271. <!-- endtablewrapcoordsdiv -->
    272. 

  272. <div class="tablewrapadps">
    273. 

  273. <a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>U</i><sup>11</sup></td><td class="tabledata" ><i>U</i><sup>22</sup></td><td class="tabledata" ><i>U</i><sup>33</sup></td><td class="tabledata" ><i>U</i><sup>12</sup></td><td class="tabledata" ><i>U</i><sup>13</sup></td><td class="tabledata" ><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata" >Zn1</td><td class="tabledata" >0.01705 (16)</td><td class="tabledata" >0.02848 (18)</td><td class="tabledata" >0.02340 (17)</td><td class="tabledata" >0.00002 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00056 (11)</td><td class="tabledata" >0.00133 (13)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0173 (6)</td><td class="tabledata" >0.0487 (9)</td><td class="tabledata" >0.0279 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0049 (6)</td><td class="tabledata" >0.0003 (5)</td><td class="tabledata" >0.0000 (6)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0265 (7)</td><td class="tabledata" >0.0670 (11)</td><td class="tabledata" >0.0261 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0095 (7)</td><td class="tabledata" >0.0019 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0061 (7)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0174 (9)</td><td class="tabledata" >0.0241 (9)</td><td class="tabledata" >0.0279 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (7)</td><td class="tabledata" >0.0021 (7)</td><td class="tabledata" >0.0030 (7)</td></tr><tr><td class="tabledata" >N4</td><td class="tabledata" >0.0191 (7)</td><td class="tabledata" >0.0275 (8)</td><td class="tabledata" >0.0261 (8)</td><td class="tabledata" >0.0008 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (6)</td><td class="tabledata" >0.0027 (7)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0184 (8)</td><td class="tabledata" >0.0231 (9)</td><td class="tabledata" >0.0270 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (7)</td><td class="tabledata" >0.0000 (7)</td><td class="tabledata" >0.0016 (7)</td></tr><tr><td class="tabledata" >N3</td><td class="tabledata" >0.0277 (9)</td><td class="tabledata" >0.0455 (10)</td><td class="tabledata" >0.0284 (9)</td><td class="tabledata" >0.0043 (7)</td><td class="tabledata" >0.0021 (7)</td><td class="tabledata" >0.0072 (8)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0240 (9)</td><td class="tabledata" >0.0310 (10)</td><td class="tabledata" >0.0227 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0040 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0023 (7)</td><td class="tabledata" >0.0004 (8)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0239 (9)</td><td class="tabledata" >0.0384 (9)</td><td class="tabledata" >0.0403 (10)</td><td class="tabledata" >0.0029 (7)</td><td class="tabledata" >0.0040 (7)</td><td class="tabledata" >0.0031 (8)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0244 (9)</td><td class="tabledata" >0.0352 (10)</td><td class="tabledata" >0.0249 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0018 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0039 (8)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0190 (9)</td><td class="tabledata" >0.0330 (10)</td><td class="tabledata" >0.0301 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0040 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0053 (7)</td><td class="tabledata" >0.0009 (8)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0199 (9)</td><td class="tabledata" >0.0283 (10)</td><td class="tabledata" >0.0287 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0004 (7)</td><td class="tabledata" >0.0038 (8)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0214 (9)</td><td class="tabledata" >0.0331 (11)</td><td class="tabledata" >0.0328 (10)</td><td class="tabledata" >0.0023 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (8)</td><td class="tabledata" >0.0010 (8)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0179 (9)</td><td class="tabledata" >0.0362 (10)</td><td class="tabledata" >0.0294 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0033 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0039 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0030 (8)</td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.0290 (9)</td><td class="tabledata" >0.0478 (11)</td><td class="tabledata" >0.0358 (10)</td><td class="tabledata" >0.0035 (8)</td><td class="tabledata" >0.0080 (7)</td><td class="tabledata" >0.0093 (8)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0261 (7)</td><td class="tabledata" >0.0373 (9)</td><td class="tabledata" >0.0505 (9)</td><td class="tabledata" >0.0028 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (7)</td><td class="tabledata" >0.0194 (7)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0323 (12)</td><td class="tabledata" >0.0468 (14)</td><td class="tabledata" >0.0620 (15)</td><td class="tabledata" >0.0093 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0041 (11)</td><td class="tabledata" >0.0120 (12)</td></tr><tr><td class="tabledata" >O2W</td><td class="tabledata" >0.0277 (8)</td><td class="tabledata" >0.0361 (9)</td><td class="tabledata" >0.0382 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (7)</td><td class="tabledata" >0.0031 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0057 (7)</td></tr><tr><td class="tabledata" >O1W</td><td class="tabledata" >0.0251 (7)</td><td class="tabledata" >0.0359 (8)</td><td class="tabledata" >0.0257 (7)</td><td class="tabledata" >0.0002 (6)</td><td class="tabledata" >0.0004 (6)</td><td class="tabledata" >0.0029 (6)</td></tr></table>
    274. 

  274. </div>
    275. 

  275. <!-- endtablewrapadpsdiv -->
    276. 

  276. <div class="tablewrapgeomlong">
    277. 

  277. <a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    278. 

  278. <colgroup span="4">
    279. 

  279. <col width="30%"></col>
    280. 

  280. <col width="20%"></col>
    281. 

  281. <col width="30%"></col>
    282. 

  282. <col width="20%"></col>
    283. 

  283. </colgroup>
    284. 

  284. <tr><td width="30%" class="tabledata" >Zn1&#8212;O1</td><td width="20%" class="tabledata" >2.0483&#160;(14)</td><td width="30%" class="tabledata" >C4&#8212;H4</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >Zn1&#8212;O1<sup>i</sup></td><td width="20%" class="tabledata" >2.0483&#160;(14)</td><td width="30%" class="tabledata" >N1&#8212;C1</td><td width="20%" class="tabledata" >1.304&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >Zn1&#8212;O3</td><td width="20%" class="tabledata" >2.1078&#160;(15)</td><td width="30%" class="tabledata" >N1&#8212;N2</td><td width="20%" class="tabledata" >1.361&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >Zn1&#8212;O3<sup>i</sup></td><td width="20%" class="tabledata" >2.1078&#160;(15)</td><td width="30%" class="tabledata" >C7&#8212;C6</td><td width="20%" class="tabledata" >1.379&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >Zn1&#8212;O1W<sup>i</sup></td><td width="20%" class="tabledata" >2.1342&#160;(14)</td><td width="30%" class="tabledata" >C7&#8212;H7</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >Zn1&#8212;O1W</td><td width="20%" class="tabledata" >2.1342&#160;(14)</td><td width="30%" class="tabledata" >C3&#8212;H3</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C8</td><td width="20%" class="tabledata" >1.263&#160;(2)</td><td width="30%" class="tabledata" >C1&#8212;H1</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C8</td><td width="20%" class="tabledata" >1.247&#160;(2)</td><td width="30%" class="tabledata" >C6&#8212;H6</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.379&#160;(3)</td><td width="30%" class="tabledata" >O3&#8212;C9</td><td width="20%" class="tabledata" >1.405&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C7</td><td width="20%" class="tabledata" >1.387&#160;(2)</td><td width="30%" class="tabledata" >O3&#8212;H3M</td><td width="20%" class="tabledata" >0.75&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;N4</td><td width="20%" class="tabledata" >1.428&#160;(2)</td><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >N4&#8212;C1</td><td width="20%" class="tabledata" >1.334&#160;(2)</td><td width="30%" class="tabledata" >C9&#8212;H9B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >N4&#8212;N3</td><td width="20%" class="tabledata" >1.349&#160;(2)</td><td width="30%" class="tabledata" >C9&#8212;H9C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.381&#160;(3)</td><td width="30%" class="tabledata" >O2W&#8212;H2WA</td><td width="20%" class="tabledata" >0.75&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4</td><td width="20%" class="tabledata" >1.386&#160;(2)</td><td width="30%" class="tabledata" >O2W&#8212;H2WB</td><td width="20%" class="tabledata" >0.77&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C8</td><td width="20%" class="tabledata" >1.505&#160;(2)</td><td width="30%" class="tabledata" >O1W&#8212;H1WA</td><td width="20%" class="tabledata" >0.8200</td></tr><tr><td width="30%" class="tabledata" >N3&#8212;N2</td><td width="20%" class="tabledata" >1.286&#160;(2)</td><td width="30%" class="tabledata" >O1W&#8212;H1WB</td><td width="20%" class="tabledata" >0.87&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3</td><td width="20%" class="tabledata" >1.375&#160;(3)</td><td width="30%" class="tabledata" ></td><td width="20%" class="tabledata" ></td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >O1&#8212;Zn1&#8212;O1<sup>i</sup></td><td width="20%" class="tabledata" >180.00&#160;(3)</td><td width="30%" class="tabledata" >C6&#8212;C7&#8212;C2</td><td width="20%" class="tabledata" >118.22&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;Zn1&#8212;O3</td><td width="20%" class="tabledata" >93.56&#160;(6)</td><td width="30%" class="tabledata" >C6&#8212;C7&#8212;H7</td><td width="20%" class="tabledata" >120.9</td></tr><tr><td width="30%" class="tabledata" >O1<sup>i</sup>&#8212;Zn1&#8212;O3</td><td width="20%" class="tabledata" >86.44&#160;(6)</td><td width="30%" class="tabledata" >C2&#8212;C7&#8212;H7</td><td width="20%" class="tabledata" >120.9</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;Zn1&#8212;O3<sup>i</sup></td><td width="20%" class="tabledata" >86.44&#160;(6)</td><td width="30%" class="tabledata" >C4&#8212;C3&#8212;C2</td><td width="20%" class="tabledata" >119.00&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O1<sup>i</sup>&#8212;Zn1&#8212;O3<sup>i</sup></td><td width="20%" class="tabledata" >93.56&#160;(6)</td><td width="30%" class="tabledata" >C4&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.5</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;Zn1&#8212;O3<sup>i</sup></td><td width="20%" class="tabledata" >180.0</td><td width="30%" class="tabledata" >C2&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.5</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;Zn1&#8212;O1W<sup>i</sup></td><td width="20%" class="tabledata" >88.98&#160;(6)</td><td width="30%" class="tabledata" >O2&#8212;C8&#8212;O1</td><td width="20%" class="tabledata" >125.41&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O1<sup>i</sup>&#8212;Zn1&#8212;O1W<sup>i</sup></td><td width="20%" class="tabledata" >91.02&#160;(6)</td><td width="30%" class="tabledata" >O2&#8212;C8&#8212;C5</td><td width="20%" class="tabledata" >117.92&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;Zn1&#8212;O1W<sup>i</sup></td><td width="20%" class="tabledata" >87.75&#160;(6)</td><td width="30%" class="tabledata" >O1&#8212;C8&#8212;C5</td><td width="20%" class="tabledata" >116.66&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >O3<sup>i</sup>&#8212;Zn1&#8212;O1W<sup>i</sup></td><td width="20%" class="tabledata" >92.25&#160;(6)</td><td width="30%" class="tabledata" >N1&#8212;C1&#8212;N4</td><td width="20%" class="tabledata" >109.28&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;Zn1&#8212;O1W</td><td width="20%" class="tabledata" >91.02&#160;(6)</td><td width="30%" class="tabledata" >N1&#8212;C1&#8212;H1</td><td width="20%" class="tabledata" >125.4</td></tr><tr><td width="30%" class="tabledata" >O1<sup>i</sup>&#8212;Zn1&#8212;O1W</td><td width="20%" class="tabledata" >88.98&#160;(6)</td><td width="30%" class="tabledata" >N4&#8212;C1&#8212;H1</td><td width="20%" class="tabledata" >125.4</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;Zn1&#8212;O1W</td><td width="20%" class="tabledata" >92.25&#160;(6)</td><td width="30%" class="tabledata" >C7&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >121.35&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O3<sup>i</sup>&#8212;Zn1&#8212;O1W</td><td width="20%" class="tabledata" >87.75&#160;(6)</td><td width="30%" class="tabledata" >C7&#8212;C6&#8212;H6</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >O1W<sup>i</sup>&#8212;Zn1&#8212;O1W</td><td width="20%" class="tabledata" >180.0</td><td width="30%" class="tabledata" >C5&#8212;C6&#8212;H6</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;O1&#8212;Zn1</td><td width="20%" class="tabledata" >129.52&#160;(12)</td><td width="30%" class="tabledata" >N3&#8212;N2&#8212;N1</td><td width="20%" class="tabledata" >110.75&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;C7</td><td width="20%" class="tabledata" >121.54&#160;(17)</td><td width="30%" class="tabledata" >C9&#8212;O3&#8212;Zn1</td><td width="20%" class="tabledata" >129.90&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;N4</td><td width="20%" class="tabledata" >118.74&#160;(16)</td><td width="30%" class="tabledata" >C9&#8212;O3&#8212;H3M</td><td width="20%" class="tabledata" >105&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C2&#8212;N4</td><td width="20%" class="tabledata" >119.72&#160;(16)</td><td width="30%" class="tabledata" >Zn1&#8212;O3&#8212;H3M</td><td width="20%" class="tabledata" >122&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;N4&#8212;N3</td><td width="20%" class="tabledata" >107.84&#160;(15)</td><td width="30%" class="tabledata" >O3&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;N4&#8212;C2</td><td width="20%" class="tabledata" >130.34&#160;(16)</td><td width="30%" class="tabledata" >O3&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >N3&#8212;N4&#8212;C2</td><td width="20%" class="tabledata" >121.81&#160;(15)</td><td width="30%" class="tabledata" >H9A&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;C4</td><td width="20%" class="tabledata" >118.98&#160;(17)</td><td width="30%" class="tabledata" >O3&#8212;C9&#8212;H9C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;C8</td><td width="20%" class="tabledata" >121.50&#160;(16)</td><td width="30%" class="tabledata" >H9A&#8212;C9&#8212;H9C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;…
    285.

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