Bis{bis(azido-κN)bis[bis(pyridin-2-yl-κN)amine]cobalt(III)} sulfate dihydrate
Identifieur interne : 000055 ( Pmc/Curation ); précédent : 000054; suivant : 000056Bis{bis(azido-κN)bis[bis(pyridin-2-yl-κN)amine]cobalt(III)} sulfate dihydrate
Auteurs : Fatima Setifi [Algérie] ; Jacqueline M. Knaust [États-Unis] ; Zouaoui Setifi [Algérie] ; Rachid Touzani [Maroc]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2016.
Abstract
The crystal structure of bis{bis(azido-κ
Url:
DOI: 10.1107/S2056989016003662
PubMed: 27375867
PubMed Central: 4910331
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Bis{bis(azido-κ<italic>N</italic>)bis[bis(pyridin-2-yl-κ<italic>N</italic>)amine]cobalt(III)} sulfate dihydrate</title><author><name sortKey="Setifi, Fatima" sort="Setifi, Fatima" uniqKey="Setifi F" first="Fatima" last="Setifi">Fatima Setifi</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif 19000,<country>Algeria</country></nlm:aff><country xml:lang="fr">Algérie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Knaust, Jacqueline M" sort="Knaust, Jacqueline M" uniqKey="Knaust J" first="Jacqueline M." last="Knaust">Jacqueline M. Knaust</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Mathematics and Physics, Clarion University, 840 Wood Street, Clarion, PA 16214,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Setifi, Zouaoui" sort="Setifi, Zouaoui" uniqKey="Setifi Z" first="Zouaoui" last="Setifi">Zouaoui Setifi</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif 19000,<country>Algeria</country></nlm:aff><country xml:lang="fr">Algérie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Touzani, Rachid" sort="Touzani, Rachid" uniqKey="Touzani R" first="Rachid" last="Touzani">Rachid Touzani</name><affiliation wicri:level="1"><nlm:aff id="c">Laboratoire de Chimie Appliquée et Environnement, LCAE-URAC18, COSTE, Faculté des Sciences, Université Mohamed Premier, BP524, 60000, Oujda, Morocco, and, Faculté Pluridisciplinaire Nador BP 300, Selouane, 62702, Nador,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">27375867</idno><idno type="pmc">4910331</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4910331</idno><idno type="RBID">PMC:4910331</idno><idno type="doi">10.1107/S2056989016003662</idno><date when="2016">2016</date><idno type="wicri:Area/Pmc/Corpus">000055</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000055</idno><idno type="wicri:Area/Pmc/Curation">000055</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000055</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Bis{bis(azido-κ<italic>N</italic>)bis[bis(pyridin-2-yl-κ<italic>N</italic>)amine]cobalt(III)} sulfate dihydrate</title><author><name sortKey="Setifi, Fatima" sort="Setifi, Fatima" uniqKey="Setifi F" first="Fatima" last="Setifi">Fatima Setifi</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif 19000,<country>Algeria</country></nlm:aff><country xml:lang="fr">Algérie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Knaust, Jacqueline M" sort="Knaust, Jacqueline M" uniqKey="Knaust J" first="Jacqueline M." last="Knaust">Jacqueline M. Knaust</name><affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Mathematics and Physics, Clarion University, 840 Wood Street, Clarion, PA 16214,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Setifi, Zouaoui" sort="Setifi, Zouaoui" uniqKey="Setifi Z" first="Zouaoui" last="Setifi">Zouaoui Setifi</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif 19000,<country>Algeria</country></nlm:aff><country xml:lang="fr">Algérie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Touzani, Rachid" sort="Touzani, Rachid" uniqKey="Touzani R" first="Rachid" last="Touzani">Rachid Touzani</name><affiliation wicri:level="1"><nlm:aff id="c">Laboratoire de Chimie Appliquée et Environnement, LCAE-URAC18, COSTE, Faculté des Sciences, Université Mohamed Premier, BP524, 60000, Oujda, Morocco, and, Faculté Pluridisciplinaire Nador BP 300, Selouane, 62702, Nador,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></analytic><series><title level="j">Acta Crystallographica Section E: Crystallographic Communications</title><idno type="eISSN">2056-9890</idno><imprint><date when="2016">2016</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The crystal structure of bis{bis(azido-κ<italic>N</italic>)bis[bis(pyridin-2-yl-κ<italic>N</italic>)amine]cobalt(III)} sulfate dihydrate is comprised of discrete [Co(dpa)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub>]<sup>+</sup> cations, SO<sub>4</sub><sup>2−</sup> anions and solvent water molecules in a 2:1:2 ratio; extensive hydrogen-bonding interactions link the species into a three-dimensional supramolecular framework.</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><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><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 E Crystallogr Commun</journal-id><journal-id journal-id-type="iso-abbrev">Acta Crystallogr E Crystallogr Commun</journal-id><journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id><journal-title-group><journal-title>Acta Crystallographica Section E: Crystallographic Communications</journal-title></journal-title-group><issn pub-type="epub">2056-9890</issn><publisher><publisher-name>International Union of Crystallography</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">27375867</article-id><article-id pub-id-type="pmc">4910331</article-id><article-id pub-id-type="publisher-id">zl2656</article-id><article-id pub-id-type="doi">10.1107/S2056989016003662</article-id><article-id pub-id-type="coden">ACSECI</article-id><article-id pub-id-type="pii">S2056989016003662</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Communications</subject></subj-group></article-categories><title-group><article-title>Bis{bis(azido-κ<italic>N</italic>)bis[bis(pyridin-2-yl-κ<italic>N</italic>)amine]cobalt(III)} sulfate dihydrate</article-title><alt-title><italic>[Co(N<sub>3</sub>)<sub>2</sub>(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>2</sub>]<sub>2</sub>SO<sub>4</sub>·2H<sub>2</sub>O</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Setifi</surname><given-names>Fatima</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>Knaust</surname><given-names>Jacqueline M.</given-names></name><xref ref-type="aff" rid="b">b</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><contrib contrib-type="author"><name><surname>Setifi</surname><given-names>Zouaoui</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Touzani</surname><given-names>Rachid</given-names></name><xref ref-type="aff" rid="c">c</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><aff id="a"><label>a</label>Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif 19000,<country>Algeria</country></aff><aff id="b"><label>b</label>Department of Chemistry, Mathematics and Physics, Clarion University, 840 Wood Street, Clarion, PA 16214,<country>USA</country></aff><aff id="c"><label>c</label>Laboratoire de Chimie Appliquée et Environnement, LCAE-URAC18, COSTE, Faculté des Sciences, Université Mohamed Premier, BP524, 60000, Oujda, Morocco, and, Faculté Pluridisciplinaire Nador BP 300, Selouane, 62702, Nador,<country>Morocco</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>fat_setifi@yahoo.fr</email>, <email>jknaust@clarion.edu</email>, <email>touzanir@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>4</month><year>2016</year></pub-date><pub-date pub-type="epub"><day>08</day><month>3</month><year>2016</year></pub-date><pub-date pub-type="pmc-release"><day>08</day><month>3</month><year>2016</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>72</volume><issue>Pt 4</issue><issue-id pub-id-type="publisher-id">e160400</issue-id><fpage>470</fpage><lpage>476</lpage><history><date date-type="received"><day>04</day><month>2</month><year>2016</year></date><date date-type="accepted"><day>02</day><month>3</month><year>2016</year></date></history><permissions><copyright-statement>© Setifi et al. 2016</copyright-statement><copyright-year>2016</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/S2056989016003662">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract abstract-type="toc"><p>The crystal structure of bis{bis(azido-κ<italic>N</italic>)bis[bis(pyridin-2-yl-κ<italic>N</italic>)amine]cobalt(III)} sulfate dihydrate is comprised of discrete [Co(dpa)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub>]<sup>+</sup> cations, SO<sub>4</sub><sup>2−</sup> anions and solvent water molecules in a 2:1:2 ratio; extensive hydrogen-bonding interactions link the species into a three-dimensional supramolecular framework.</p></abstract><abstract><p>The search for new molecular materials with interesting magnetic properties, using the pseudohalide azide ion and di-2-pyridylamine (dpa, C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>) as a chelating ligand, led to the synthesis and structure determination of the title compound, [Co(N<sub>3</sub>)<sub>2</sub>(dpa)<sub>2</sub>]<sub>2</sub>SO<sub>4</sub>·2H<sub>2</sub>O. The crystal structure comprises discrete [Co(dpa)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub>]<sup>+</sup> cations, sulfate anions, as well as H<sub>2</sub>O solvent molecules. The Co<sup>III</sup> cations display a slightly distorted octahedral coordination sphere defined by two N atoms from azide anions and four N atoms from the pyridyl rings of two dpa ligands. In the crystal, extensive C—H⋯O, N—H⋯O, and O—H⋯O interactions result in supramolecular sheets that lie parallel to the <italic>ab</italic> plane. The sheets are further linked through O—H⋯N interactions between the water molecules of one sheet and azide anions of another sheet, forming a supramolecular framework.</p></abstract><kwd-group><kwd>crystal structure</kwd><kwd>coordination compound</kwd><kwd>Co<sup>III</sup> complex</kwd><kwd>di-2-pyridylamine (dpa)</kwd><kwd>azide</kwd><kwd>hydrogen bonding</kwd><kwd>supramolecular structure</kwd></kwd-group></article-meta></front><floats-group><fig id="fig1" position="float"><label>Figure 1</label><caption><p>The molecular entities in the crystal structure of the title compound drawn with displacement ellipsoids at the 50% probability level for non-H atoms and spheres of arbitrary size for H atoms. [Symmetry code: (iv) −<italic>x</italic> + 1, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-00470-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.]</p></caption><graphic xlink:href="e-72-00470-fig1"></graphic></fig><fig id="fig2" position="float"><label>Figure 2</label><caption><p>Conformations of dpa. <italic>Cis</italic> and <italic>trans</italic> refer to the relation of the pyridyl N atoms to the amine N atom.</p></caption><graphic xlink:href="e-72-00470-fig2"></graphic></fig><fig id="fig3" position="float"><label>Figure 3</label><caption><p>Possible coordination modes of dpa involving only pyridyl N atoms. Only modes <bold>I</bold>–<bold>II</bold> and <bold>IV</bold>–<bold>VI</bold> are observed with transition metals.</p></caption><graphic xlink:href="e-72-00470-fig3"></graphic></fig><fig id="fig4" position="float"><label>Figure 4</label><caption><p>The sulfate anions, highlighted in space-filling mode, are sandwiched between two symmetry related layers of complex cations and water molecules.</p></caption><graphic xlink:href="e-72-00470-fig4"></graphic></fig><fig id="fig5" position="float"><label>Figure 5</label><caption><p>Extensive C—H⋯O, N—H⋯O, and O—H⋯O hydrogen bonding, represented by dashed red lines, links the anions, complex cations, and water molecules into sheets parallel to the <italic>ab</italic> plane. For clarity, the pyridine C and H atoms not involved in hydrogen-bonding interactions have been omitted, and only the N atom coordinating to the Co<sup>III</sup> cation is shown for the azide anions. [Symmetry codes: (iv) −<italic>x</italic> + 1, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-00470-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (v) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-72-00470-efi7.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, <italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-72-00470-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-00470-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vi) −<italic>x</italic> + 1, <italic>y</italic> + 1, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-00470-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.]</p></caption><graphic xlink:href="e-72-00470-fig5"></graphic></fig><fig id="fig6" position="float"><label>Figure 6</label><caption><p>The two-dimensional supramolecular sheets that lie parallel to the <italic>ab</italic> plane are linked <italic>via</italic> O—H⋯N interactions, represented by dashed blue lines, between the water molecules of one sheet and azide anions of another sheet to form a three-dimensional supramolecular framework. The discussed C—H⋯N hydrogen bonds between neighboring dpa ligands and azide anions within the coordination sphere of the Co<sup>III</sup> cation are represented by dashed yellow lines, and the C—H⋯O, N—H⋯O, and O—H⋯O hydrogen bonds linking the anions, complex cations, and water molecules into sheets are represented by dashed red lines. For clarity hydrogen atoms not involved in hydrogen-bonding interactions have been omitted.</p></caption><graphic xlink:href="e-72-00470-fig6"></graphic></fig><fig id="fig7" position="float"><label>Figure 7</label><caption><p>Scatter plot of py<sub>cent</sub>—N<sub>a</sub>—py<sub>cent</sub> angles <italic>versus</italic> N<sub>py</sub>—<italic>M</italic>—N<sub>py</sub> bite angles for all transition metal complexes reported to the CSD with dpa in coordination mode <bold>VI</bold>. Blue dots represent all complexes with dpa coordinating in bonding mode <bold>VI</bold> to a transition metal. Red dots represent compounds where the metal has a coordination environment similar to the title compound: two dpa in bonding mode <bold>VI</bold> and two terminal azide anions. Black dots represent the title compound.</p></caption><graphic xlink:href="e-72-00470-fig7"></graphic></fig><fig id="fig8" position="float"><label>Figure 8</label><caption><p>Scatter plot of the folding angles about N<sub>a</sub>—<italic>M versus</italic> N<sub>py</sub>—<italic>M</italic>—N<sub>py</sub> bite angles for all transition metal complexes reported to the CSD with dpa in coordination mode <bold>VI</bold>. Blue dots represent all complexes with dpa coordinating in bonding mode <bold>VI</bold> to a transition metal. Red dots represent compounds where the metal has a coordination environment similar to the title compound: two dpa in bonding mode <bold>VI</bold> and two terminal azide anions. Black dots represent the title compound.</p></caption><graphic xlink:href="e-72-00470-fig8"></graphic></fig><fig id="fig9" position="float"><label>Figure 9</label><caption><p>Scatter plot of the folding angles about N<sub>a</sub>—<italic>M versus</italic> mean <italic>M</italic>—N<sub>py</sub> bond length for all transition metal complexes reported to the CSD with dpa in coordination mode <bold>VI</bold>. Blue dots represent all complexes with dpa coordinating in bonding mode <bold>VI</bold> to a transition metal. Red dots represent compounds where the metal has a coordination environment similar to the title compound: two dpa in bonding mode <bold>VI</bold> and two terminal azide anions. Black dots represent the title compound.</p></caption><graphic xlink:href="e-72-00470-fig9"></graphic></fig><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Selected geometric parameters (Å, °)</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1—N1</td><td rowspan="1" colspan="1" align="char" valign="top">1.9534 (17)</td><td rowspan="1" colspan="1" align="left" valign="top">Co1—N10</td><td rowspan="1" colspan="1" align="char" valign="top">1.951 (2)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1—N3</td><td rowspan="1" colspan="1" align="char" valign="top">1.9680 (18)</td><td rowspan="1" colspan="1" align="left" valign="top">N7—N8</td><td rowspan="1" colspan="1" align="char" valign="top">1.208 (3)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1—N4</td><td rowspan="1" colspan="1" align="char" valign="top">1.9699 (17)</td><td rowspan="1" colspan="1" align="left" valign="top">N8—N9</td><td rowspan="1" colspan="1" align="char" valign="top">1.142 (3)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1—N6</td><td rowspan="1" colspan="1" align="char" valign="top">1.9533 (16)</td><td rowspan="1" colspan="1" align="left" valign="top">N10—N11</td><td rowspan="1" colspan="1" align="char" valign="top">1.181 (2)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1—N7</td><td rowspan="1" colspan="1" align="char" valign="top">1.9334 (18)</td><td rowspan="1" colspan="1" align="left" valign="top">N11—N12</td><td rowspan="1" colspan="1" align="char" valign="top">1.148 (3)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="char" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="char" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N1—Co1—N3</td><td rowspan="1" colspan="1" align="char" valign="top">86.48 (7)</td><td rowspan="1" colspan="1" align="left" valign="top">N7—N8—N9</td><td rowspan="1" colspan="1" align="char" valign="top">175.7 (2)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N1—Co1—N4</td><td rowspan="1" colspan="1" align="char" valign="top">91.77 (7)</td><td rowspan="1" colspan="1" align="left" valign="top">N10—N11—N12</td><td rowspan="1" colspan="1" align="char" valign="top">175.3 (3)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N1—Co1—N6</td><td rowspan="1" colspan="1" align="char" valign="top">176.36 (8)</td><td rowspan="1" colspan="1" align="left" valign="top">Co1—N7—N8</td><td rowspan="1" colspan="1" align="char" valign="top">122.05 (15)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N1—Co1—N7</td><td rowspan="1" colspan="1" align="char" valign="top">90.68 (7)</td><td rowspan="1" colspan="1" align="left" valign="top">Co1—N10—N11</td><td rowspan="1" colspan="1" align="char" valign="top">126.09 (17)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N1—Co1—N10</td><td rowspan="1" colspan="1" align="char" valign="top">89.46 (8)</td><td rowspan="1" colspan="1" align="left" valign="top">C5—N2—C6</td><td rowspan="1" colspan="1" align="char" valign="top">123.44 (17)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N3—Co1—N4</td><td rowspan="1" colspan="1" align="char" valign="top">92.28 (7)</td><td rowspan="1" colspan="1" align="left" valign="top">C15—N5—C16</td><td rowspan="1" colspan="1" align="char" valign="top">125.87 (19)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N3—Co1—N6</td><td rowspan="1" colspan="1" align="char" valign="top">89.89 (7)</td><td rowspan="1" colspan="1" align="left" valign="top">N1—C5—N2</td><td rowspan="1" colspan="1" align="char" valign="top">119.38 (18)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N3—Co1—N7</td><td rowspan="1" colspan="1" align="char" valign="top">93.31 (8)</td><td rowspan="1" colspan="1" align="left" valign="top">N2—C6—N3</td><td rowspan="1" colspan="1" align="char" valign="top">119.1 (2)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N3—Co1—N10</td><td rowspan="1" colspan="1" align="char" valign="top">175.02 (7)</td><td rowspan="1" colspan="1" align="left" valign="top">N4—C15—N5</td><td rowspan="1" colspan="1" align="char" valign="top">119.30 (18)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N4—Co1—N6</td><td rowspan="1" colspan="1" align="char" valign="top">88.08 (7)</td><td rowspan="1" colspan="1" align="left" valign="top">N5—C16—N6</td><td rowspan="1" colspan="1" align="char" valign="top">120.16 (18)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N4—Co1—N7</td><td rowspan="1" colspan="1" align="char" valign="top">174.02 (8)</td><td rowspan="1" colspan="1" align="left" valign="top">C5—N1—Co1</td><td rowspan="1" colspan="1" align="char" valign="top">120.94 (14)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N4—Co1—N10</td><td rowspan="1" colspan="1" align="char" valign="top">84.97 (8)</td><td rowspan="1" colspan="1" align="left" valign="top">C6—N3—Co1</td><td rowspan="1" colspan="1" align="char" valign="top">120.49 (14)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N6—Co1—N7</td><td rowspan="1" colspan="1" align="char" valign="top">89.82 (7)</td><td rowspan="1" colspan="1" align="left" valign="top">C15—N4—Co1</td><td rowspan="1" colspan="1" align="char" valign="top">122.47 (15)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N6—Co1—N10</td><td rowspan="1" colspan="1" align="char" valign="top">94.15 (8)</td><td rowspan="1" colspan="1" align="left" valign="top">C16—N6—Co1</td><td rowspan="1" colspan="1" align="char" valign="top">121.35 (13)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N7—Co1—N10</td><td rowspan="1" colspan="1" align="char" valign="top">89.61 (9)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="char" valign="top"> </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 rowspan="1" colspan="1" align="left" valign="top">O3—H3<italic>B</italic>⋯N12<sup>i</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0.86</td><td rowspan="1" colspan="1" align="left" valign="top">2.24</td><td rowspan="1" colspan="1" align="left" valign="top">3.095 (4)</td><td rowspan="1" colspan="1" align="left" valign="top">173</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">O3—H3<italic>A</italic>⋯O2<sup>ii</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0.86</td><td rowspan="1" colspan="1" align="left" valign="top">2.02</td><td rowspan="1" colspan="1" align="left" valign="top">2.832 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">158</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N2—H2<italic>N</italic>⋯O2<sup>iii</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0.86</td><td rowspan="1" colspan="1" align="left" valign="top">1.94</td><td rowspan="1" colspan="1" align="left" valign="top">2.708 (2)</td><td rowspan="1" colspan="1" align="left" valign="top">147</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N5—H5<italic>N</italic>⋯O1</td><td rowspan="1" colspan="1" align="left" valign="top">0.86</td><td rowspan="1" colspan="1" align="left" valign="top">2.08</td><td rowspan="1" colspan="1" align="left" valign="top">2.742 (2)</td><td rowspan="1" colspan="1" align="left" valign="top">134</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C4—H4⋯O2<sup>iii</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0.93</td><td rowspan="1" colspan="1" align="left" valign="top">2.67</td><td rowspan="1" colspan="1" align="left" valign="top">3.346 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">130</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C10—H10⋯O3</td><td rowspan="1" colspan="1" align="left" valign="top">0.93</td><td rowspan="1" colspan="1" align="left" valign="top">2.51</td><td rowspan="1" colspan="1" align="left" valign="top">3.203 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">131</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C11—H11⋯N10</td><td rowspan="1" colspan="1" align="left" valign="top">0.93</td><td rowspan="1" colspan="1" align="left" valign="top">2.55</td><td rowspan="1" colspan="1" align="left" valign="top">2.911 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">104</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C14—H14⋯O1<sup>iv</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0.93</td><td rowspan="1" colspan="1" align="left" valign="top">2.49</td><td rowspan="1" colspan="1" align="left" valign="top">3.399 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">165</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C17—H17⋯O1</td><td rowspan="1" colspan="1" align="left" valign="top">0.93</td><td rowspan="1" colspan="1" align="left" valign="top">2.56</td><td rowspan="1" colspan="1" align="left" valign="top">3.261 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">132</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C20—H20⋯N7</td><td rowspan="1" colspan="1" align="left" valign="top">0.93</td><td rowspan="1" colspan="1" align="left" valign="top">2.42</td><td rowspan="1" colspan="1" align="left" valign="top">2.837 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">107</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C20—H20⋯N11</td><td rowspan="1" colspan="1" align="left" valign="top">0.93</td><td rowspan="1" colspan="1" align="left" valign="top">2.60</td><td rowspan="1" colspan="1" align="left" valign="top">3.101 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">114</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-72-00470-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-72-00470-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-72-00470-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-72-00470-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap><table-wrap id="table3" position="float"><label>Table 3</label><caption><title>Deviations of atoms from the least-squares planes and angle between planes (Å, °)</title><p>Note: (*) an atom that was not used to define the plane.</p></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">Atom</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">Plane 1<sup><italic>a</italic></sup></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">Plane 2<sup><italic>b</italic></sup></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">Plane 3<sup><italic>c</italic></sup></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">Plane 4<sup><italic>d</italic></sup></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">Plane 5<sup><italic>e</italic></sup></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">Plane 6<sup><italic>f</italic></sup></th></tr></thead><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1</td><td rowspan="1" colspan="1" align="left" valign="top">−0.1338 (10)</td><td rowspan="1" colspan="1" align="left" valign="top">−0.1647 (11)</td><td rowspan="1" colspan="1" align="left" valign="top">0.1345 (11)</td><td rowspan="1" colspan="1" align="left" valign="top">0.1699 (11)</td><td rowspan="1" colspan="1" align="left" valign="top">−0.8678 (25)*</td><td rowspan="1" colspan="1" align="left" valign="top">0.7703 (27)*</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N1</td><td rowspan="1" colspan="1" align="left" valign="top">0.0362 (16)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0061 (9)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N2</td><td rowspan="1" colspan="1" align="left" valign="top">0.1351 (14)</td><td rowspan="1" colspan="1" align="left" valign="top">0.1438 (13)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.3360 (28)*</td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N3</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0556 (14)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0061 (9)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N4</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0521 (16)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0091 (10)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N5</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0985 (14)</td><td rowspan="1" colspan="1" align="left" valign="top">−0.1311 (14)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.2776 (29)*</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N6</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0726 (16)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0091 (9)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C1</td><td rowspan="1" colspan="1" align="left" valign="top">0.0931 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C2</td><td rowspan="1" colspan="1" align="left" valign="top">0.0613 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C3</td><td rowspan="1" colspan="1" align="left" valign="top">−0.0736 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C4</td><td rowspan="1" colspan="1" align="left" valign="top">−0.1218 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C5</td><td rowspan="1" colspan="1" align="left" valign="top">0.0036 (14)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0067 (10)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C6</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0126 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0067 (10)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C7</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.1227 (20)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C8</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.1026 (22)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C9</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0577 (20)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C10</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.1204 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C11</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.1083 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C12</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0322 (20)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C13</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0909 (23)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C14</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0806 (22)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C15</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0150 (20)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0101 (11)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C16</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0248 (19)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.0101 (11)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C17</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.1239 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C18</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.1050 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C19</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.0558 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C20</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">−0.1144 (18)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">Angle Between planes (°)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">Plane 1</td><td rowspan="1" colspan="1" align="left" valign="top">Plane 3</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Plane 2</td><td rowspan="1" colspan="1" align="left" valign="top">46.18 (5)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Plane 4</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">37.400 (6)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td></tr></tbody></table><table-wrap-foot><p>Least-squares planes (<italic>x</italic>, <italic>y</italic>, <italic>z</italic> in crystal coordinates) and r.m.s. deviation of fitted atoms (<italic>a</italic>) 17.6944 (0.0050) <italic>x</italic> − 3.3356 (0.0034) <italic>y</italic> + 6.4703 (0.0175) <italic>z</italic> = 11.4816 (0.0019); 0.0936. (<italic>b</italic>) 10.8385 (0.0107) <italic>x</italic> − 6.6693 (0.0036) <italic>y</italic> − 9.4426 (0.0122) <italic>z</italic> = 5.6865 (0.0073); 0.1087. (<italic>c</italic>) 3.1401 (0.0101) <italic>x</italic> − 6.8035 (0.0036) <italic>y</italic> + 16.3074 (0.0138) <italic>z</italic> = 2.5612 (0.0063); 0.0853. (<italic>d</italic>) 14.1733 (0.0085) <italic>x</italic> − 4.0917 (0.0033) <italic>y</italic> + 13.8837 (0.0152) <italic>z</italic> = 9.4863 (0.0050): 0.1087. (<italic>e</italic>) 14.7476 (0.0151) <italic>x</italic> − 5.8441 (0.0074) <italic>y</italic> − 0.5348 (0.0288) <italic>z</italic> = 9.6107 (0.0074); 0.0064. (<italic>f</italic>) 9.4731 (0.0138) <italic>x</italic> − 6.0570 (0.0073) <italic>y</italic> + 14.4127 (0.0340) <italic>z</italic> = 5.8151 (0.0082); 0.0096.</p></table-wrap-foot></table-wrap><table-wrap id="table4" position="float"><label>Table 4</label><caption><title>Experimental details</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="2" align="left" valign="top">Crystal data</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Chemical formula</td><td rowspan="1" colspan="1" align="left" valign="top">[Co(N<sub>3</sub>)<sub>2</sub>(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>2</sub>]<sub>2</sub>SO<sub>4</sub>·2H<sub>2</sub>O</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>M</italic><sub>r</sub></td><td rowspan="1" colspan="1" align="left" valign="top">1102.88</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Crystal system, space group</td><td rowspan="1" colspan="1" align="left" valign="top">Monoclinic, <italic>C</italic>2/<italic>c</italic></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Temperature (K)</td><td rowspan="1" colspan="1" align="left" valign="top">293</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>a</italic>, <italic>b</italic>, <italic>c</italic> (Å)</td><td rowspan="1" colspan="1" align="left" valign="top">19.9014 (4), 8.7044 (2), 27.1181 (5)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">β (°)</td><td rowspan="1" colspan="1" align="left" valign="top">90.753 (1)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>V</italic> (Å<sup>3</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">4697.25 (17)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>Z</italic></td><td rowspan="1" colspan="1" align="left" valign="top">4</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Radiation type</td><td rowspan="1" colspan="1" align="left" valign="top">Mo <italic>K</italic>α</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">μ (mm<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.83</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Crystal size (mm)</td><td rowspan="1" colspan="1" align="left" valign="top">0.26 × 0.17 × 0.09</td></tr><tr><td rowspan="1" colspan="2" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="2" align="left" valign="top">Data collection</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Diffractometer</td><td rowspan="1" colspan="1" align="left" valign="top">Bruker APEXII CCD</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Absorption correction</td><td rowspan="1" colspan="1" align="left" valign="top">Multi-scan (<italic>SADABS</italic>; Bruker, 2009<xref ref-type="bibr" rid="bb6"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>T</italic><sub>min</sub>, <italic>T</italic><sub>max</sub></td><td rowspan="1" colspan="1" align="left" valign="top">0.808, 0.875</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">No. of measured, independent and observed [<italic>I</italic> > 2σ(<italic>I</italic>)] reflections</td><td rowspan="1" colspan="1" align="left" valign="top">50250, 6893, 3940</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>R</italic><sub>int</sub></td><td rowspan="1" colspan="1" align="left" valign="top">0.096</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">(sin θ/λ)<sub>max</sub> (Å<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.705</td></tr><tr><td rowspan="1" colspan="2" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="2" align="left" valign="top">Refinement</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)], <italic>wR</italic>(<italic>F</italic><sup>2</sup>), <italic>S</italic></td><td rowspan="1" colspan="1" align="left" valign="top">0.043, 0.094, 0.90</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">No. of reflections</td><td rowspan="1" colspan="1" align="left" valign="top">6893</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">No. of parameters</td><td rowspan="1" colspan="1" align="left" valign="top">331</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">H-atom treatment</td><td rowspan="1" colspan="1" align="left" valign="top">H-atom parameters constrained</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Δρ<sub>max</sub>, Δρ<sub>min</sub> (e Å<sup>−3</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.49, −0.52</td></tr></tbody></table><table-wrap-foot><p>Computer programs: <italic>APEX2</italic> and <italic>SAINT</italic> (Bruker, 2009<xref ref-type="bibr" rid="bb6"> ▸</xref>), <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb30"> ▸</xref>), <italic>SHELXL2014</italic> (Sheldrick, 2015<xref ref-type="bibr" rid="bb31"> ▸</xref>) and <italic>X-SEED</italic> (Barbour, 2001<xref ref-type="bibr" rid="bb1"> ▸</xref>).</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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