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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Diaquabis[2-(2-hydroxyethyl)pyridine-κ<sup>2</sup><italic>N</italic>,<italic>O</italic>]cobalt(II) dichloride</title><author><name sortKey="Zeghouan, Ouahida" sort="Zeghouan, Ouahida" uniqKey="Zeghouan O" first="Ouahida" last="Zeghouan">Ouahida Zeghouan</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Guenifa, Fatiha" sort="Guenifa, Fatiha" uniqKey="Guenifa F" first="Fatiha" last="Guenifa">Fatiha Guenifa</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Hadjadj, Nasreddine" sort="Hadjadj, Nasreddine" uniqKey="Hadjadj N" first="Nasreddine" last="Hadjadj">Nasreddine Hadjadj</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Bendjeddou, Lamia" sort="Bendjeddou, Lamia" uniqKey="Bendjeddou L" first="Lamia" last="Bendjeddou">Lamia Bendjeddou</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Merazig, Hocine" sort="Merazig, Hocine" uniqKey="Merazig H" first="Hocine" last="Merazig">Hocine Merazig</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">24109269</idno><idno type="pmc">3793682</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793682</idno><idno type="RBID">PMC:3793682</idno><idno type="doi">10.1107/S1600536813018321</idno><date when="2013">2013</date><idno type="wicri:Area/Pmc/Corpus">000372</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000372</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Diaquabis[2-(2-hydroxyethyl)pyridine-κ<sup>2</sup><italic>N</italic>,<italic>O</italic>]cobalt(II) dichloride</title><author><name sortKey="Zeghouan, Ouahida" sort="Zeghouan, Ouahida" uniqKey="Zeghouan O" first="Ouahida" last="Zeghouan">Ouahida Zeghouan</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Guenifa, Fatiha" sort="Guenifa, Fatiha" uniqKey="Guenifa F" first="Fatiha" last="Guenifa">Fatiha Guenifa</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Hadjadj, Nasreddine" sort="Hadjadj, Nasreddine" uniqKey="Hadjadj N" first="Nasreddine" last="Hadjadj">Nasreddine Hadjadj</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Bendjeddou, Lamia" sort="Bendjeddou, Lamia" uniqKey="Bendjeddou L" first="Lamia" last="Bendjeddou">Lamia Bendjeddou</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Merazig, Hocine" sort="Merazig, Hocine" uniqKey="Merazig H" first="Hocine" last="Merazig">Hocine Merazig</name><affiliation><nlm:aff id="a">Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></nlm:aff></affiliation></author></analytic><series><title level="j">Acta Crystallographica Section E: Structure Reports Online</title><idno type="eISSN">1600-5368</idno><imprint><date when="2013">2013</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>In the title salt, [Co(C<sub>7</sub>H<sub>9</sub>NO)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]Cl<sub>2</sub>, the Co<sup>II</sup> cation, located on an inversion center, is <italic>N</italic>,<italic>O</italic>-chelated by two hydroxyethylpyridine ligands and coordinated by two water molecules in a distorted O<sub>4</sub>N<sub>2</sub> octahedral geometry. In the crystal, the Cl<sup>−</sup> anions link with the complex cations <italic>via</italic> O—H⋯Cl hydrogen bonds, forming a three-dimensional supramolecular architecture. π–π stacking is observed between the pyridine rings of adjacent molecules [centroid–centroid distance = 3.5810 (11) Å].</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr Sect E Struct Rep Online</journal-id><journal-id journal-id-type="iso-abbrev">Acta Crystallogr Sect E Struct Rep Online</journal-id><journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id><journal-title-group><journal-title>Acta Crystallographica Section E: Structure Reports Online</journal-title></journal-title-group><issn pub-type="epub">1600-5368</issn><publisher><publisher-name>International Union of Crystallography</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">24109269</article-id><article-id pub-id-type="pmc">3793682</article-id><article-id pub-id-type="publisher-id">xu5717</article-id><article-id pub-id-type="doi">10.1107/S1600536813018321</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536813018321</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Diaquabis[2-(2-hydroxyethyl)pyridine-κ<sup>2</sup><italic>N</italic>,<italic>O</italic>]cobalt(II) dichloride</article-title><alt-title><italic>[Co(C<sub>7</sub>H<sub>9</sub>NO)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]Cl<sub>2</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Zeghouan</surname><given-names>Ouahida</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Guenifa</surname><given-names>Fatiha</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Hadjadj</surname><given-names>Nasreddine</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Bendjeddou</surname><given-names>Lamia</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><contrib contrib-type="author"><name><surname>Merazig</surname><given-names>Hocine</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><aff id="a"><label>a</label>Unité de Recherche Chimie de l’Environnement et Moléculaire Structurale ’CHEMS’, Faculté des Sciences Exactes, Campus Chaabet Ersas, Université Constantine I, 25000 Constantine,<country>Algeria</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>Lamiabendjeddou@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>8</month><year>2013</year></pub-date><pub-date pub-type="epub"><day>06</day><month>7</month><year>2013</year></pub-date><pub-date pub-type="pmc-release"><day>06</day><month>7</month><year>2013</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>69</volume><issue>Pt 8</issue><issue-id pub-id-type="publisher-id">e130800</issue-id><fpage>m439</fpage><lpage>m440</lpage><history><date date-type="received"><day>29</day><month>6</month><year>2013</year></date><date date-type="accepted"><day>02</day><month>7</month><year>2013</year></date></history><permissions><copyright-statement>© Zeghouan et al. 2013</copyright-statement><copyright-year>2013</copyright-year><license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/2.0/uk/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.</license-p></license></permissions><self-uri xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536813018321">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title salt, [Co(C<sub>7</sub>H<sub>9</sub>NO)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]Cl<sub>2</sub>, the Co<sup>II</sup> cation, located on an inversion center, is <italic>N</italic>,<italic>O</italic>-chelated by two hydroxyethylpyridine ligands and coordinated by two water molecules in a distorted O<sub>4</sub>N<sub>2</sub> octahedral geometry. In the crystal, the Cl<sup>−</sup> anions link with the complex cations <italic>via</italic> O—H⋯Cl hydrogen bonds, forming a three-dimensional supramolecular architecture. π–π stacking is observed between the pyridine rings of adjacent molecules [centroid–centroid distance = 3.5810 (11) Å].</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature
</title><p>For applications of pyridine derivatives in the synthesis of coordination polymers, see: Sanudo <italic>et al.</italic> (2003<xref ref-type="bibr" rid="bb10"> ▶</xref>); Boskovic <italic>et al.</italic> (2002<xref ref-type="bibr" rid="bb2"> ▶</xref>). For related complexes containing a 2(2-hydroxyethyl)pyridine ligand, see: Kong <italic>et al.</italic> (2009<xref ref-type="bibr" rid="bb6"> ▶</xref>); Mobin <italic>et al.</italic> (2010<xref ref-type="bibr" rid="bb8"> ▶</xref>). For hydrogen-bond motifs, see: Bernstein <italic>et al.</italic> (1995<xref ref-type="bibr" rid="bb1"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-69-0m439-scheme1.jpg" position="float"></graphic></chem-struct></p></sec><sec id="sec2"><title>Experimental
</title><sec id="sec2.1"><title></title><sec id="sec2.1.1"><title>Crystal data
</title><p><list list-type="simple" id="l1"><list-item><p>[Co(C<sub>7</sub>H<sub>9</sub>NO)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]Cl<sub>2</sub></p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 412.17</p></list-item><list-item><p>Orthorhombic, <inline-formula><inline-graphic xlink:href="e-69-0m439-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 12.8911 (3) Å</p></list-item><list-item><p><italic>b</italic> = 8.0049 (2) Å</p></list-item><list-item><p><italic>c</italic> = 16.8757 (4) Å</p></list-item><list-item><p><italic>V</italic> = 1741.44 (7) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 4</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 1.31 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 293 K</p></list-item><list-item><p>0.3 × 0.2 × 0.2 mm</p></list-item></list></p></sec><sec id="sec2.1.2"><title>Data collection
</title><p><list list-type="simple" id="l2"><list-item><p>Bruker APEXII diffractometer</p></list-item><list-item><p>9407 measured reflections</p></list-item><list-item><p>1535 independent reflections</p></list-item><list-item><p>1419 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.015</p></list-item></list></p></sec><sec id="sec2.1.3"><title>Refinement
</title><p><list list-type="simple" id="l3"><list-item><p><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.020</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.056</p></list-item><list-item><p><italic>S</italic> = 1.04</p></list-item><list-item><p>1535 reflections</p></list-item><list-item><p>115 parameters</p></list-item><list-item><p>H atoms treated by a mixture of independent and constrained refinement</p></list-item><list-item><p>Δρ<sub>max</sub> = 0.21 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.22 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e525"><title></title><p>Data collection: <italic>APEX2</italic> (Bruker, 2006<xref ref-type="bibr" rid="bb3"> ▶</xref>); cell refinement: <italic>SAINT</italic> (Bruker, 2006<xref ref-type="bibr" rid="bb3"> ▶</xref>); data reduction: <italic>SAINT</italic>; program(s) used to solve structure: <italic>SIR2002</italic> (Burla <italic>et al.</italic>, 2005<xref ref-type="bibr" rid="bb4"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb11"> ▶</xref>); molecular graphics: <italic>ORTEP-3 for Windows</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb5"> ▶</xref>); software used to prepare material for publication: <italic>WinGX</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb5"> ▶</xref>), <italic>Mercury</italic> (Macrae <italic>et al.</italic>, 2006<xref ref-type="bibr" rid="bb7"> ▶</xref>) and <italic>POV-RAY</italic> (Persistence of Vision Team, 2004<xref ref-type="bibr" rid="bb9"> ▶</xref>).</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="loca-data"><p>Crystal structure: contains datablock(s) global, I. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S1600536813018321/xu5717sup1.cif">10.1107/S1600536813018321/xu5717sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-69-0m439-sup1.cif" xlink:type="simple" id="d35e150" position="anchor"></media></supplementary-material><supplementary-material content-type="loca-data"><p>Structure factors: contains datablock(s) I. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S1600536813018321/xu5717Isup2.hkl">10.1107/S1600536813018321/xu5717Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-69-0m439-Isup2.hkl" xlink:type="simple" id="d35e157" position="anchor"></media></supplementary-material><supplementary-material content-type="local-data"><p>Additional supplementary materials: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsupfiles?xu5717&file=xu5717sup0.html&mime=text/html"> crystallographic information</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?xu5717sup1&Qmime=cif">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?xu5717&checkcif=yes">checkCIF report</ext-link></p></supplementary-material></sec></body><back><fn-group><fn id="fnu1"><p>Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsup?xu5717">XU5717</ext-link>).</p></fn></fn-group><ack><p>This work was supported by the Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (CHEMS), Université de Constantine 1, Algeria. Thanks are due to MESRS and ATRST (Ministère de l’Enseignement Supérieur et de la Recherche Scientifique et l’Agence Thématique de Recherche en Sciences et Technologie, Algeria) <italic>via</italic> the PNR program for financial support.</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>Pyridine derivatives ligands have the potential to be used in the synthesis of
supramolecular materials, particularly transition metal coordination
polymers (Sanudo <italic>et al.</italic>, 2003; Boskovic <italic>et al.</italic>,
2002). A few
complexes containing <italic>L</italic> (<italic>L</italic> =2 (2-hydroxyethyl)pyridine) have
been studied for years, because this ligand has a versatile coordination
activities and bridging function (Kong <italic>et al.</italic>, 2009; Mobin <italic>et
al.</italic>, 2010). We report here the synthesis and crystal structure of
the
title compound.</p><p>The complex comprises two <italic>L</italic> (<italic>L</italic> = 2-(2-hydroxyethyl)pyridine)
ligands, one Co<sup>II</sup> ion, two aqua ligands and uncoordinated Cl anions (Fig. 1).
The coordination geometry around the Co center is octahedral with a CoN<sub>2</sub>O<sub>4</sub>ligand set (Table 1). The bis <italic>L</italic> ligands coordinate to the Co(II) ions
through the nitrogen atom of pyridine ring and the oxygen atom of hydroxyl
group, creating a chelate ring. The octahedral geometries are completed by two
<italic>trans</italic> aqua ligands at axial positions.</p><p>The complex cations are connected <italic>via</italic> O—H···Cl hydrogen bonds
(Fig. 2), forming a centrosymmetric and a noncentrosymmetric rings, in two
domensionel network, which can be described by the graph set
<italic>R</italic><sup>2</sup><sub>4</sub>(12) and <italic>R</italic><sup>2</sup><sub>4</sub>(10), respectively (Bernstein <italic>et
al.</italic>,1995). π-π stacking between the pyridine rings
[centroid-centroid
distance = 3.5810 (11) Å] is also present (Fig. 3).</p></sec><sec id="experimental"><title>Experimental </title><p>The title compound was prepared by reaction of 2 (2-hydroxyethyl)pyridine (10.0 mmol, 1.67 g) in a mixture of ethanol–water (V/V = 1:1) and CoCl<sub>2</sub>.6H<sub>2</sub>O
(10.0 mmol, 2.50 g), the solution was maintained at 313 K under agitation
during 24 h at room temperature. Pink crystals were obtained by slow
evaporation of the solvents within 3 weeks.</p></sec><sec id="refinement"><title>Refinement </title><p>H atoms were placed at calculated positions with C—H = 0.93 Å (aromatic
H atoms) and 0.97 Å (methylene H atoms), and refined in ridong mode with
U<sub>iso</sub>(H) = 1.2U<sub>eq</sub>(C). The O-bound H-atoms was located in a Fourier map and
refined with O—H restraint of 0.85 (1) Å, U<sub>iso</sub>(H) = 1.5U<sub>eq</sub>(O).</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>The asymmetric unit of the title structure with the atom numbering scheme. Displacement ellipsoids are drawn at the 50% probability level and H atoms are represented as small spheres of arbitrary radii.</p></caption><graphic xlink:href="e-69-0m439-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>Part of the crystal structure, showing the aggregation of R24(12) and R24(10) hydrogen-bonding motifs.</p></caption><graphic xlink:href="e-69-0m439-fig2"></graphic></fig><fig id="Fap3"><label>Fig. 3.</label><caption><p>A part of the crystal packing showing π–π stacking interactions between the pyridine rings (dashed lines).</p></caption><graphic xlink:href="e-69-0m439-fig3"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e216"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">[Co(C<sub>7</sub>H<sub>9</sub>NO)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]Cl<sub>2</sub></td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 852</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 412.17</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 1.572 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Orthorhombic, <italic>P</italic><italic>b</italic><italic>c</italic><italic>n</italic></td><td rowspan="1" colspan="1">Mo <italic>K</italic>α radiation, λ = 0.71073 Å</td></tr><tr><td rowspan="1" colspan="1">Hall symbol: -P 2n 2ab</td><td rowspan="1" colspan="1">Cell parameters from 1536 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 12.8911 (3) Å</td><td rowspan="1" colspan="1">θ = 3.2–25.1°</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 8.0049 (2) Å</td><td rowspan="1" colspan="1">µ = 1.31 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 16.8757 (4) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 293 K</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1741.44 (7) Å<sup>3</sup></td><td rowspan="1" colspan="1">Prism, pink</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 4</td><td rowspan="1" colspan="1">0.3 × 0.2 × 0.2 mm</td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e347"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Bruker APEXII diffractometer</td><td rowspan="1" colspan="1">1419 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.015</td></tr><tr><td rowspan="1" colspan="1">Graphite monochromator</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 25.1°, θ<sub>min</sub> = 3.9°</td></tr><tr><td rowspan="1" colspan="1">φ scans</td><td rowspan="1" colspan="1"><italic>h</italic> = −14→15</td></tr><tr><td rowspan="1" colspan="1">9407 measured reflections</td><td rowspan="1" colspan="1"><italic>k</italic> = −9→9</td></tr><tr><td rowspan="1" colspan="1">1535 independent reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −19→20</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e442"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Refinement on <italic>F</italic><sup>2</sup></td><td rowspan="1" colspan="1">0 restraints</td></tr><tr><td rowspan="1" colspan="1">Least-squares matrix: full</td><td rowspan="1" colspan="1">H atoms treated by a mixture of independent and constrained refinement</td></tr><tr><td rowspan="1" colspan="1"><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.020</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0293<italic>P</italic>)<sup>2</sup> + 0.7255<italic>P</italic>] where <italic>P</italic> = (<italic>F</italic><sub>o</sub><sup>2</sup> + 2<italic>F</italic><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td rowspan="1" colspan="1"><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.056</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> < 0.001</td></tr><tr><td rowspan="1" colspan="1"><italic>S</italic> = 1.04</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.21 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">1535 reflections</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.22 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">115 parameters</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e594"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Geometry. Bond distances, angles <italic>etc</italic>. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles</td></tr><tr><td rowspan="1" colspan="1">Refinement. Refinement of <italic>F</italic><sup>2</sup> against ALL reflections. The weighted <italic>R</italic>-factor
<italic>wR</italic> and goodness of fit <italic>S</italic> are based on <italic>F</italic><sup>2</sup>, conventional
<italic>R</italic>-factors <italic>R</italic> are based on <italic>F</italic>, with <italic>F</italic> set to zero for
negative <italic>F</italic><sup>2</sup>. The threshold expression of <italic>F</italic><sup>2</sup> >
σ(<italic>F</italic><sup>2</sup>) is used only for calculating <italic>R</italic>-factors(gt) <italic>etc</italic>.
and is not relevant to the choice of reflections for refinement.
<italic>R</italic>-factors based on <italic>F</italic><sup>2</sup> are statistically about twice as large
as those based on <italic>F</italic>, and <italic>R</italic>- factors based on ALL data will be
even larger.</td></tr></table></table-wrap></sec><sec id="tablewrapcoords"><title>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e696"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>x</italic></td><td rowspan="1" colspan="1"><italic>y</italic></td><td rowspan="1" colspan="1"><italic>z</italic></td><td rowspan="1" colspan="1"><italic>U</italic><sub>iso</sub>*/<italic>U</italic><sub>eq</sub></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">0.50000</td><td rowspan="1" colspan="1">0.50000</td><td rowspan="1" colspan="1">0.00000</td><td rowspan="1" colspan="1">0.0229 (1)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.41357 (11)</td><td rowspan="1" colspan="1">0.27513 (16)</td><td rowspan="1" colspan="1">0.00777 (7)</td><td rowspan="1" colspan="1">0.0360 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.62402 (10)</td><td rowspan="1" colspan="1">0.39039 (16)</td><td rowspan="1" colspan="1">0.05822 (8)</td><td rowspan="1" colspan="1">0.0360 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.43197 (11)</td><td rowspan="1" colspan="1">0.57142 (18)</td><td rowspan="1" colspan="1">0.11153 (8)</td><td rowspan="1" colspan="1">0.0272 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.35447 (17)</td><td rowspan="1" colspan="1">0.2261 (3)</td><td rowspan="1" colspan="1">0.07500 (12)</td><td rowspan="1" colspan="1">0.0476 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.40794 (17)</td><td rowspan="1" colspan="1">0.2792 (2)</td><td rowspan="1" colspan="1">0.15026 (11)</td><td rowspan="1" colspan="1">0.0413 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.40051 (14)</td><td rowspan="1" colspan="1">0.4625 (2)</td><td rowspan="1" colspan="1">0.16765 (10)</td><td rowspan="1" colspan="1">0.0288 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.36041 (17)</td><td rowspan="1" colspan="1">0.5176 (2)</td><td rowspan="1" colspan="1">0.23920 (11)</td><td rowspan="1" colspan="1">0.0367 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.35342 (16)</td><td rowspan="1" colspan="1">0.6852 (3)</td><td rowspan="1" colspan="1">0.25479 (11)</td><td rowspan="1" colspan="1">0.0417 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.38502 (15)</td><td rowspan="1" colspan="1">0.7962 (2)</td><td rowspan="1" colspan="1">0.19758 (12)</td><td rowspan="1" colspan="1">0.0404 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.42246 (14)</td><td rowspan="1" colspan="1">0.7350 (2)</td><td rowspan="1" colspan="1">0.12727 (11)</td><td rowspan="1" colspan="1">0.0331 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Cl</td><td rowspan="1" colspan="1">0.34635 (4)</td><td rowspan="1" colspan="1">0.01817 (5)</td><td rowspan="1" colspan="1">0.40317 (3)</td><td rowspan="1" colspan="1">0.0402 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1</td><td rowspan="1" colspan="1">0.3978 (18)</td><td rowspan="1" colspan="1">0.211 (3)</td><td rowspan="1" colspan="1">−0.0294 (11)</td><td rowspan="1" colspan="1">0.0540*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1A</td><td rowspan="1" colspan="1">0.34570</td><td rowspan="1" colspan="1">0.10570</td><td rowspan="1" colspan="1">0.07490</td><td rowspan="1" colspan="1">0.0570*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1B</td><td rowspan="1" colspan="1">0.28620</td><td rowspan="1" colspan="1">0.27680</td><td rowspan="1" colspan="1">0.07240</td><td rowspan="1" colspan="1">0.0570*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1W</td><td rowspan="1" colspan="1">0.6327 (17)</td><td rowspan="1" colspan="1">0.2761 (13)</td><td rowspan="1" colspan="1">0.0664 (13)</td><td rowspan="1" colspan="1">0.0540*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2A</td><td rowspan="1" colspan="1">0.48060</td><td rowspan="1" colspan="1">0.24860</td><td rowspan="1" colspan="1">0.14680</td><td rowspan="1" colspan="1">0.0500*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2B</td><td rowspan="1" colspan="1">0.37800</td><td rowspan="1" colspan="1">0.21780</td><td rowspan="1" colspan="1">0.19420</td><td rowspan="1" colspan="1">0.0500*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2W</td><td rowspan="1" colspan="1">0.6813 (12)</td><td rowspan="1" colspan="1">0.436 (2)</td><td rowspan="1" colspan="1">0.0664 (14)</td><td rowspan="1" colspan="1">0.0540*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4</td><td rowspan="1" colspan="1">0.33820</td><td rowspan="1" colspan="1">0.44050</td><td rowspan="1" colspan="1">0.27680</td><td rowspan="1" colspan="1">0.0440*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5</td><td rowspan="1" colspan="1">0.32780</td><td rowspan="1" colspan="1">0.72310</td><td rowspan="1" colspan="1">0.30310</td><td rowspan="1" colspan="1">0.0500*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6</td><td rowspan="1" colspan="1">0.38110</td><td rowspan="1" colspan="1">0.91080</td><td rowspan="1" colspan="1">0.20640</td><td rowspan="1" colspan="1">0.0490*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7</td><td rowspan="1" colspan="1">0.44230</td><td rowspan="1" colspan="1">0.81090</td><td rowspan="1" colspan="1">0.08840</td><td rowspan="1" colspan="1">0.0400*</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapadps"><title>Atomic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e1013"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>U</italic><sup>11</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>22</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>33</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>12</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>13</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>23</sup></td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">0.0221 (2)</td><td rowspan="1" colspan="1">0.0221 (2)</td><td rowspan="1" colspan="1">0.0245 (2)</td><td rowspan="1" colspan="1">0.0002 (1)</td><td rowspan="1" colspan="1">0.0017 (1)</td><td rowspan="1" colspan="1">0.0009 (1)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0429 (8)</td><td rowspan="1" colspan="1">0.0315 (7)</td><td rowspan="1" colspan="1">0.0337 (7)</td><td rowspan="1" colspan="1">−0.0128 (6)</td><td rowspan="1" colspan="1">0.0066 (6)</td><td rowspan="1" colspan="1">−0.0041 (5)</td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.0293 (7)</td><td rowspan="1" colspan="1">0.0295 (7)</td><td rowspan="1" colspan="1">0.0491 (8)</td><td rowspan="1" colspan="1">0.0000 (5)</td><td rowspan="1" colspan="1">−0.0083 (6)</td><td rowspan="1" colspan="1">0.0071 (6)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0259 (7)</td><td rowspan="1" colspan="1">0.0276 (7)</td><td rowspan="1" colspan="1">0.0280 (7)</td><td rowspan="1" colspan="1">0.0020 (6)</td><td rowspan="1" colspan="1">0.0025 (6)</td><td rowspan="1" colspan="1">−0.0007 (6)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0534 (13)</td><td rowspan="1" colspan="1">0.0401 (11)</td><td rowspan="1" colspan="1">0.0492 (12)</td><td rowspan="1" colspan="1">−0.0200 (10)</td><td rowspan="1" colspan="1">0.0219 (10)</td><td rowspan="1" colspan="1">−0.0088 (9)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0564 (13)</td><td rowspan="1" colspan="1">0.0310 (10)</td><td rowspan="1" colspan="1">0.0365 (10)</td><td rowspan="1" colspan="1">−0.0006 (9)</td><td rowspan="1" colspan="1">0.0159 (9)</td><td rowspan="1" colspan="1">0.0067 (8)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0263 (9)</td><td rowspan="1" colspan="1">0.0336 (9)</td><td rowspan="1" colspan="1">0.0266 (9)</td><td rowspan="1" colspan="1">−0.0003 (7)</td><td rowspan="1" colspan="1">0.0004 (7)</td><td rowspan="1" colspan="1">0.0003 (7)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.0353 (11)</td><td rowspan="1" colspan="1">0.0479 (12)</td><td rowspan="1" colspan="1">0.0270 (9)</td><td rowspan="1" colspan="1">−0.0029 (8)</td><td rowspan="1" colspan="1">0.0034 (8)</td><td rowspan="1" colspan="1">−0.0003 (8)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0381 (11)</td><td rowspan="1" colspan="1">0.0547 (12)</td><td rowspan="1" colspan="1">0.0324 (10)</td><td rowspan="1" colspan="1">0.0017 (10)</td><td rowspan="1" colspan="1">0.0038 (8)</td><td rowspan="1" colspan="1">−0.0152 (9)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.0395 (11)</td><td rowspan="1" colspan="1">0.0354 (10)</td><td rowspan="1" colspan="1">0.0463 (11)</td><td rowspan="1" colspan="1">0.0033 (9)</td><td rowspan="1" colspan="1">0.0010 (9)</td><td rowspan="1" colspan="1">−0.0134 (9)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0306 (10)</td><td rowspan="1" colspan="1">0.0297 (9)</td><td rowspan="1" colspan="1">0.0389 (10)</td><td rowspan="1" colspan="1">0.0004 (7)</td><td rowspan="1" colspan="1">0.0022 (8)</td><td rowspan="1" colspan="1">−0.0013 (7)</td></tr><tr><td rowspan="1" colspan="1">Cl</td><td rowspan="1" colspan="1">0.0376 (3)</td><td rowspan="1" colspan="1">0.0269 (2)</td><td rowspan="1" colspan="1">0.0561 (3)</td><td rowspan="1" colspan="1">−0.0017 (2)</td><td rowspan="1" colspan="1">−0.0020 (2)</td><td rowspan="1" colspan="1">0.0015 (2)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e1268"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="4"><col span="1"></col><col span="1"></col><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Co1—O1</td><td rowspan="1" colspan="1">2.1210 (13)</td><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.499 (2)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W</td><td rowspan="1" colspan="1">2.0715 (13)</td><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.386 (3)</td></tr><tr><td rowspan="1" colspan="1">Co1—N1</td><td rowspan="1" colspan="1">2.1537 (14)</td><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.370 (3)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">2.1210 (13)</td><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.374 (3)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">2.0715 (13)</td><td rowspan="1" colspan="1">C6—C7</td><td rowspan="1" colspan="1">1.371 (3)</td></tr><tr><td rowspan="1" colspan="1">Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">2.1537 (14)</td><td rowspan="1" colspan="1">C1—H1A</td><td rowspan="1" colspan="1">0.9704</td></tr><tr><td rowspan="1" colspan="1">O1—C1</td><td rowspan="1" colspan="1">1.422 (2)</td><td rowspan="1" colspan="1">C1—H1B</td><td rowspan="1" colspan="1">0.9701</td></tr><tr><td rowspan="1" colspan="1">O1—H1</td><td rowspan="1" colspan="1">0.84 (2)</td><td rowspan="1" colspan="1">C2—H2A</td><td rowspan="1" colspan="1">0.9699</td></tr><tr><td rowspan="1" colspan="1">O1W—H2W</td><td rowspan="1" colspan="1">0.835 (16)</td><td rowspan="1" colspan="1">C2—H2B</td><td rowspan="1" colspan="1">0.9697</td></tr><tr><td rowspan="1" colspan="1">O1W—H1W</td><td rowspan="1" colspan="1">0.932 (11)</td><td rowspan="1" colspan="1">C4—H4</td><td rowspan="1" colspan="1">0.9303</td></tr><tr><td rowspan="1" colspan="1">N1—C3</td><td rowspan="1" colspan="1">1.350 (2)</td><td rowspan="1" colspan="1">C5—H5</td><td rowspan="1" colspan="1">0.9305</td></tr><tr><td rowspan="1" colspan="1">N1—C7</td><td rowspan="1" colspan="1">1.342 (2)</td><td rowspan="1" colspan="1">C6—H6</td><td rowspan="1" colspan="1">0.9307</td></tr><tr><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.506 (3)</td><td rowspan="1" colspan="1">C7—H7</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O1W</td><td rowspan="1" colspan="1">90.95 (5)</td><td rowspan="1" colspan="1">N1—C3—C4</td><td rowspan="1" colspan="1">121.20 (15)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—N1</td><td rowspan="1" colspan="1">87.56 (5)</td><td rowspan="1" colspan="1">C2—C3—C4</td><td rowspan="1" colspan="1">120.39 (15)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">180.00</td><td rowspan="1" colspan="1">N1—C3—C2</td><td rowspan="1" colspan="1">118.40 (15)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">89.05 (5)</td><td rowspan="1" colspan="1">C3—C4—C5</td><td rowspan="1" colspan="1">120.24 (17)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">92.44 (5)</td><td rowspan="1" colspan="1">C4—C5—C6</td><td rowspan="1" colspan="1">118.61 (18)</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—N1</td><td rowspan="1" colspan="1">90.70 (5)</td><td rowspan="1" colspan="1">C5—C6—C7</td><td rowspan="1" colspan="1">118.77 (16)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O1W</td><td rowspan="1" colspan="1">89.05 (5)</td><td rowspan="1" colspan="1">N1—C7—C6</td><td rowspan="1" colspan="1">123.51 (16)</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">180.00</td><td rowspan="1" colspan="1">O1—C1—H1A</td><td rowspan="1" colspan="1">109.58</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">89.30 (5)</td><td rowspan="1" colspan="1">O1—C1—H1B</td><td rowspan="1" colspan="1">109.54</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—N1</td><td rowspan="1" colspan="1">92.44 (5)</td><td rowspan="1" colspan="1">C2—C1—H1A</td><td rowspan="1" colspan="1">109.58</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—N1</td><td rowspan="1" colspan="1">89.30 (5)</td><td rowspan="1" colspan="1">C2—C1—H1B</td><td rowspan="1" colspan="1">109.59</td></tr><tr><td rowspan="1" colspan="1">N1—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">180.00</td><td rowspan="1" colspan="1">H1A—C1—H1B</td><td rowspan="1" colspan="1">108.04</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">90.95 (5)</td><td rowspan="1" colspan="1">C1—C2—H2A</td><td rowspan="1" colspan="1">108.66</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">87.56 (5)</td><td rowspan="1" colspan="1">C1—C2—H2B</td><td rowspan="1" colspan="1">108.64</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">90.70 (5)</td><td rowspan="1" colspan="1">C3—C2—H2A</td><td rowspan="1" colspan="1">108.70</td></tr><tr><td rowspan="1" colspan="1">Co1—O1—C1</td><td rowspan="1" colspan="1">124.41 (12)</td><td rowspan="1" colspan="1">C3—C2—H2B</td><td rowspan="1" colspan="1">108.72</td></tr><tr><td rowspan="1" colspan="1">C1—O1—H1</td><td rowspan="1" colspan="1">107.4 (15)</td><td rowspan="1" colspan="1">H2A—C2—H2B</td><td rowspan="1" colspan="1">107.60</td></tr><tr><td rowspan="1" colspan="1">Co1—O1—H1</td><td rowspan="1" colspan="1">127.1 (15)</td><td rowspan="1" colspan="1">C3—C4—H4</td><td rowspan="1" colspan="1">119.87</td></tr><tr><td rowspan="1" colspan="1">H1W—O1W—H2W</td><td rowspan="1" colspan="1">107.4 (17)</td><td rowspan="1" colspan="1">C5—C4—H4</td><td rowspan="1" colspan="1">119.89</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W—H2W</td><td rowspan="1" colspan="1">125.1 (12)</td><td rowspan="1" colspan="1">C4—C5—H5</td><td rowspan="1" colspan="1">120.72</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W—H1W</td><td rowspan="1" colspan="1">125.4 (13)</td><td rowspan="1" colspan="1">C6—C5—H5</td><td rowspan="1" colspan="1">120.67</td></tr><tr><td rowspan="1" colspan="1">C3—N1—C7</td><td rowspan="1" colspan="1">117.65 (14)</td><td rowspan="1" colspan="1">C5—C6—H6</td><td rowspan="1" colspan="1">120.60</td></tr><tr><td rowspan="1" colspan="1">Co1—N1—C7</td><td rowspan="1" colspan="1">117.99 (11)</td><td rowspan="1" colspan="1">C7—C6—H6</td><td rowspan="1" colspan="1">120.63</td></tr><tr><td rowspan="1" colspan="1">Co1—N1—C3</td><td rowspan="1" colspan="1">124.34 (11)</td><td rowspan="1" colspan="1">N1—C7—H7</td><td rowspan="1" colspan="1">118.22</td></tr><tr><td rowspan="1" colspan="1">O1—C1—C2</td><td rowspan="1" colspan="1">110.47 (17)</td><td rowspan="1" colspan="1">C6—C7—H7</td><td rowspan="1" colspan="1">118.27</td></tr><tr><td rowspan="1" colspan="1">C1—C2—C3</td><td rowspan="1" colspan="1">114.33 (16)</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr></table></table-wrap><p>Symmetry code: (i) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, º)</title><table-wrap position="anchor" id="d1e1702"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="5"><col span="1"></col><col span="1"></col><col span="1"></col><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1"><italic>D</italic>—H···<italic>A</italic></td><td rowspan="1" colspan="1"><italic>D</italic>—H</td><td rowspan="1" colspan="1">H···<italic>A</italic></td><td rowspan="1" colspan="1"><italic>D</italic>···<italic>A</italic></td><td rowspan="1" colspan="1"><italic>D</italic>—H···<italic>A</italic></td></tr><tr><td rowspan="1" colspan="1">O1—H1···Cl<sup>ii</sup></td><td rowspan="1" colspan="1">0.84 (2)</td><td rowspan="1" colspan="1">2.26 (2)</td><td rowspan="1" colspan="1">3.0625 (13)</td><td rowspan="1" colspan="1">162 (2)</td></tr><tr><td rowspan="1" colspan="1">O1<italic>W</italic>—H1<italic>W</italic>···Cl<sup>iii</sup></td><td rowspan="1" colspan="1">0.932 (11)</td><td rowspan="1" colspan="1">2.145 (12)</td><td rowspan="1" colspan="1">3.0738 (13)</td><td rowspan="1" colspan="1">174.6 (19)</td></tr><tr><td rowspan="1" colspan="1">O1<italic>W</italic>—H2<italic>W</italic>···Cl<sup>iv</sup></td><td rowspan="1" colspan="1">0.835 (16)</td><td rowspan="1" colspan="1">2.285 (16)</td><td rowspan="1" colspan="1">3.1121 (14)</td><td rowspan="1" colspan="1">170.4 (15)</td></tr></table></table-wrap><p>Symmetry codes: (ii) <italic>x</italic>, −<italic>y</italic>, <italic>z</italic>−1/2; (iii) −<italic>x</italic>+1, <italic>y</italic>, −<italic>z</italic>+1/2; (iv) <italic>x</italic>+1/2, <italic>y</italic>+1/2, −<italic>z</italic>+1/2.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). <italic>Angew. Chem. Int. Ed. Engl.</italic><bold>34</bold>, 1555–1573.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Boskovic, C., Brechin, E. K. & Christou, G. (2002). <italic>J. Am. Chem. Soc</italic><bold>124</bold>, 3725–3736.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Bruker (2006). <italic>APEX2</italic> and <italic>SAINT</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). <italic>J. Appl. Cryst.</italic><bold>38</bold>, 381–388.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Farrugia, L. J. (2012). <italic>J. Appl. Cryst.</italic><bold>45</bold>, 849–854.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Kong, L.-Q., Ju, X.-P. & Li, D.-C. (2009). <italic>Acta Cryst.</italic> E<bold>65</bold>, m1518.</mixed-citation></ref><ref id="bb7"><mixed-citation publication-type="other">Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). <italic>J. Appl. Cryst.</italic><bold>39</bold>, 453–457.</mixed-citation></ref><ref id="bb8"><mixed-citation publication-type="other">Mobin, S. M., Srivastava, A. K., Mathur, P. & Lahiri, G. K. (2010). <italic>Dalton Trans.</italic><bold>39</bold>, 1447–1449.</mixed-citation></ref><ref id="bb9"><mixed-citation publication-type="other">Persistence of Vision Team (2004). <italic>POV-RAY</italic> Persistence of Vision Raytracer Pty Ltd, Victoria, Australia. URL: http://www.povray.org/.</mixed-citation></ref><ref id="bb10"><mixed-citation publication-type="other">Sanudo, E. C., Wernsdorfer, W. & Christou, G. (2003). <italic>Polyhedron</italic>, <bold>22</bold>, 2267–2271.</mixed-citation></ref><ref id="bb11"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Selected bond lengths (Å)</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—O1</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.1210 (13)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—O1<italic>W</italic></td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.0715 (13)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—N1</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.1537 (14)</td></tr></tbody></table></table-wrap><table-wrap id="table2" position="float"><label>Table 2</label><caption><title>Hydrogen-bond geometry (Å, °)</title></caption><table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th></tr></thead><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1—H1⋯Cl<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.84 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.26 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.0625 (13)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">162 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>—H1<italic>W</italic>⋯Cl<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.932 (11)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.145 (12)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.0738 (13)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">174.6 (19)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>—H2<italic>W</italic>⋯Cl<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.835 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.285 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.1121 (14)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">170.4 (15)</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-69-0m439-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-69-0m439-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-69-0m439-efi6.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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