Bis(3-aminopyrazine-2-carboxylato-κ2N1,O)diaquacobalt(II)
Identifieur interne : 000361 ( Pmc/Corpus ); précédent : 000360; suivant : 000362Bis(3-aminopyrazine-2-carboxylato-κ2N1,O)diaquacobalt(II)
Auteurs : Rafika Bouchene ; Sofiane Bouacida ; Fadila Berrah ; Ratiba Belhouas ; Hocine MerazigSource :
- Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2013.
Abstract
In the title compound, [Co(C5H4N3O2)2(H2O)2], the CoII atom is situated on a twofold rotation axis and is
Url:
DOI: 10.1107/S1600536813002183
PubMed: 23424419
PubMed Central: 3569217
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PMC:3569217Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Bis(3-aminopyrazine-2-carboxylato-κ<sup>2</sup><italic>N</italic><sup>1</sup>,<italic>O</italic>)diaquacobalt(II)</title><author><name sortKey="Bouchene, Rafika" sort="Bouchene, Rafika" uniqKey="Bouchene R" first="Rafika" last="Bouchene">Rafika Bouchene</name><affiliation><nlm:aff id="a">Laboratoire de Chimie Appliquée et Technologie des Matériaux LCATM, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation><affiliation><nlm:aff id="b">Département Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Bouacida, Sofiane" sort="Bouacida, Sofiane" uniqKey="Bouacida S" first="Sofiane" last="Bouacida">Sofiane Bouacida</name><affiliation><nlm:aff id="c">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Faculté des Sciences Exactes, Université Mentouri Constantine 25000,<country>Algeria</country></nlm:aff></affiliation><affiliation><nlm:aff id="b">Département Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Berrah, Fadila" sort="Berrah, Fadila" uniqKey="Berrah F" first="Fadila" last="Berrah">Fadila Berrah</name><affiliation><nlm:aff id="a">Laboratoire de Chimie Appliquée et Technologie des Matériaux LCATM, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation><affiliation><nlm:aff id="b">Département Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Belhouas, Ratiba" sort="Belhouas, Ratiba" uniqKey="Belhouas R" first="Ratiba" last="Belhouas">Ratiba Belhouas</name><affiliation><nlm:aff id="c">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Faculté des Sciences Exactes, Université Mentouri Constantine 25000,<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="c">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Faculté des Sciences Exactes, Université Mentouri Constantine 25000,<country>Algeria</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">23424419</idno><idno type="pmc">3569217</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3569217</idno><idno type="RBID">PMC:3569217</idno><idno type="doi">10.1107/S1600536813002183</idno><date when="2013">2013</date><idno type="wicri:Area/Pmc/Corpus">000361</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000361</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Bis(3-aminopyrazine-2-carboxylato-κ<sup>2</sup><italic>N</italic><sup>1</sup>,<italic>O</italic>)diaquacobalt(II)</title><author><name sortKey="Bouchene, Rafika" sort="Bouchene, Rafika" uniqKey="Bouchene R" first="Rafika" last="Bouchene">Rafika Bouchene</name><affiliation><nlm:aff id="a">Laboratoire de Chimie Appliquée et Technologie des Matériaux LCATM, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation><affiliation><nlm:aff id="b">Département Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Bouacida, Sofiane" sort="Bouacida, Sofiane" uniqKey="Bouacida S" first="Sofiane" last="Bouacida">Sofiane Bouacida</name><affiliation><nlm:aff id="c">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Faculté des Sciences Exactes, Université Mentouri Constantine 25000,<country>Algeria</country></nlm:aff></affiliation><affiliation><nlm:aff id="b">Département Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Berrah, Fadila" sort="Berrah, Fadila" uniqKey="Berrah F" first="Fadila" last="Berrah">Fadila Berrah</name><affiliation><nlm:aff id="a">Laboratoire de Chimie Appliquée et Technologie des Matériaux LCATM, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation><affiliation><nlm:aff id="b">Département Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Belhouas, Ratiba" sort="Belhouas, Ratiba" uniqKey="Belhouas R" first="Ratiba" last="Belhouas">Ratiba Belhouas</name><affiliation><nlm:aff id="c">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Faculté des Sciences Exactes, Université Mentouri Constantine 25000,<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="c">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Faculté des Sciences Exactes, Université Mentouri Constantine 25000,<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 compound, [Co(C<sub>5</sub>H<sub>4</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], the Co<sup>II</sup> atom is situated on a twofold rotation axis and is <italic>N</italic>,<italic>O</italic>-chelated by two 3-aminopyrazine-2-carboxylate anions and additionally bonded to the O atoms of two water molecules, leading to a slightly distorted octahedral coordination environment. The crystal packing is dominated by intermolecular O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonding involving the water molecules and amino groups as donors and carboxylate O atoms, as well as the non-coordinating heterocyclic N atoms as acceptors, resulting in a three-dimensional network. An intramolecular N—H⋯O hydrogen bond is also observed.</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></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">23424419</article-id><article-id pub-id-type="pmc">3569217</article-id><article-id pub-id-type="publisher-id">wm2721</article-id><article-id pub-id-type="doi">10.1107/S1600536813002183</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536813002183</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Bis(3-aminopyrazine-2-carboxylato-κ<sup>2</sup><italic>N</italic><sup>1</sup>,<italic>O</italic>)diaquacobalt(II)</article-title><alt-title><italic>[Co(C<sub>5</sub>H<sub>4</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Bouchene</surname><given-names>Rafika</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Bouacida</surname><given-names>Sofiane</given-names></name><xref ref-type="aff" rid="c">c</xref><xref ref-type="aff" rid="b">b</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><contrib contrib-type="author"><name><surname>Berrah</surname><given-names>Fadila</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Belhouas</surname><given-names>Ratiba</given-names></name><xref ref-type="aff" rid="c">c</xref></contrib><contrib contrib-type="author"><name><surname>Merazig</surname><given-names>Hocine</given-names></name><xref ref-type="aff" rid="c">c</xref></contrib><aff id="a"><label>a</label>Laboratoire de Chimie Appliquée et Technologie des Matériaux LCATM, Université Oum El Bouaghi,<country>Algeria</country></aff><aff id="b"><label>b</label>Département Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi,<country>Algeria</country></aff><aff id="c"><label>c</label>Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Faculté des Sciences Exactes, Université Mentouri Constantine 25000,<country>Algeria</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>bouacida_sofiane@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>2</month><year>2013</year></pub-date><pub-date pub-type="epub"><day>31</day><month>1</month><year>2013</year></pub-date><pub-date pub-type="pmc-release"><day>31</day><month>1</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 2</issue><issue-id pub-id-type="publisher-id">e130200</issue-id><fpage>m129</fpage><lpage>m130</lpage><history><date date-type="received"><day>17</day><month>1</month><year>2013</year></date><date date-type="accepted"><day>22</day><month>1</month><year>2013</year></date></history><permissions><copyright-statement>© Bouchene 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/S1600536813002183">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title compound, [Co(C<sub>5</sub>H<sub>4</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], the Co<sup>II</sup> atom is situated on a twofold rotation axis and is <italic>N</italic>,<italic>O</italic>-chelated by two 3-aminopyrazine-2-carboxylate anions and additionally bonded to the O atoms of two water molecules, leading to a slightly distorted octahedral coordination environment. The crystal packing is dominated by intermolecular O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonding involving the water molecules and amino groups as donors and carboxylate O atoms, as well as the non-coordinating heterocyclic N atoms as acceptors, resulting in a three-dimensional network. An intramolecular N—H⋯O hydrogen bond is also observed.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature
</title><p>For the role of <italic>N,O</italic>-coordination in the crystal structures of metal complexes with pyrazine-2-carboxylate as ligand, see: Alcock <italic>et al.</italic> (1996<xref ref-type="bibr" rid="bb1"> ▶</xref>); Dong <italic>et al.</italic> (2000<xref ref-type="bibr" rid="bb7"> ▶</xref>); Kubota <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb10"> ▶</xref>); Luo <italic>et al.</italic> (2004<xref ref-type="bibr" rid="bb12"> ▶</xref>). For related pyrazine-2-carboxylate cobalt(II) complexes and their applications, see: Fan <italic>et al.</italic> (2007<xref ref-type="bibr" rid="bb8"> ▶</xref>); Liu <italic>et al.</italic> (2007<xref ref-type="bibr" rid="bb11"> ▶</xref>); McCleverty & Meyer (2004<xref ref-type="bibr" rid="bb13"> ▶</xref>); Shi <italic>et al.</italic> (2011<xref ref-type="bibr" rid="bb15"> ▶</xref>); Sun <italic>et al.</italic> (2004<xref ref-type="bibr" rid="bb16"> ▶</xref>); Tanase <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb17"> ▶</xref>). For the influence of hydrogen bonding in related systems, see: Bouacida <italic>et al.</italic> (2007<xref ref-type="bibr" rid="bb3"> ▶</xref>, 2009<xref ref-type="bibr" rid="bb2"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-69-0m129-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"><list-item><p>[Co(C<sub>5</sub>H<sub>4</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 371.19</p></list-item><list-item><p>Monoclinic, <inline-formula><inline-graphic xlink:href="e-69-0m129-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 7.8823 (2) Å</p></list-item><list-item><p><italic>b</italic> = 12.7467 (2) Å</p></list-item><list-item><p><italic>c</italic> = 13.6851 (3) Å</p></list-item><list-item><p>β = 91.918 (1)°</p></list-item><list-item><p><italic>V</italic> = 1374.22 (5) 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 = 1.29 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 295 K</p></list-item><list-item><p>0.11 × 0.09 × 0.05 mm</p></list-item></list></p></sec><sec id="sec2.1.2"><title>Data collection
</title><p><list list-type="simple"><list-item><p>Bruker APEXII CCD diffractometer</p></list-item><list-item><p>17706 measured reflections</p></list-item><list-item><p>4800 independent reflections</p></list-item><list-item><p>3043 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.041</p></list-item></list></p></sec><sec id="sec2.1.3"><title>Refinement
</title><p><list list-type="simple"><list-item><p><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.034</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.082</p></list-item><list-item><p><italic>S</italic> = 0.92</p></list-item><list-item><p>4800 reflections</p></list-item><list-item><p>111 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> = 0.48 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.38 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e574"><title></title><p>Data collection: <italic>APEX2</italic> (Bruker, 2011<xref ref-type="bibr" rid="bb5"> ▶</xref>); cell refinement: <italic>SAINT</italic> (Bruker, 2011<xref ref-type="bibr" rid="bb5"> ▶</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="bb6"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb14"> ▶</xref>); molecular graphics: <italic>ORTEP-3 for Windows</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb9"> ▶</xref>) and <italic>DIAMOND</italic> (Brandenburg & Berndt, 2001<xref ref-type="bibr" rid="bb4"> ▶</xref>); software used to prepare material for publication: <italic>WinGX</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb9"> ▶</xref>).</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data"><media xlink:href="e-69-0m129-sup1.cif" mimetype="text" mime-subtype="plain"><caption><p>Click here for additional data file.</p></caption></media><p>Crystal structure: contains datablock(s) global, I. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S1600536813002183/wm2721sup1.cif">10.1107/S1600536813002183/wm2721sup1.cif</ext-link></p><media xlink:href="e-69-0m129-sup1.cif" xlink:type="simple" id="d34e175" position="anchor" mimetype="text" mime-subtype="plain"></media></supplementary-material><supplementary-material content-type="local-data"><media xlink:href="e-69-0m129-Isup2.hkl" mimetype="text" mime-subtype="plain"><caption><p>Click here for additional data file.</p></caption></media><p>Structure factors: contains datablock(s) I. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S1600536813002183/wm2721Isup2.hkl">10.1107/S1600536813002183/wm2721Isup2.hkl</ext-link></p><media xlink:href="e-69-0m129-Isup2.hkl" xlink:type="simple" id="d34e182" position="anchor" mimetype="text" mime-subtype="plain"></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?wm2721&file=wm2721sup0.html&mime=text/html"> crystallographic information</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?wm2721sup1&Qmime=cif">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?wm2721&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?wm2721">WM2721</ext-link>).</p></fn></fn-group><ack><p>We are grateful to the personal of the LCATM laboratory, Université Oum El Bouaghi, Algeria, for their assistance. Thanks are due to the MESRS and ATRST (Ministére de l’Enseignement Supérieur et de la Recherche Scientifique et l’Agence thématique de recherche en sciences et technologie - Algérie) <italic>via</italic> the PNR programm for financial support.</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>During our recent research in the field of <italic>N,O</italic>-donor stabilized
metal complexes we have prepared the title compound. As ligand we have
chosen pyrazine-2-carboxylate that already has been extensively
studied (Alcock <italic>et al.</italic>, 1996; Dong <italic>et al.</italic>, 2000;
Kubota
<italic>et al.</italic>, 2006; Luo <italic>et al.</italic>, 2004; Shi <italic>et
al.</italic>, 2011; Fan
<italic>et al.</italic>, 2007; Liu <italic>et al.</italic>, 2007). Some of its
cobalt(II)
complexes have also been reported for multitude applications
(Tanase <italic>et al.</italic>, 2006; Sun <italic>et al.</italic>, 2004;
McCleverty & Meyer, 2004).</p><p>In continuation of our investigations on the influence of hydrogen bonds on
the structural features (Bouacida <italic>et al.</italic>, 2007,2009), we
report here
the crystal growth and crystal structure of the title compound,
[Co(C<sub>5</sub>H<sub>4</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] (I).</p><p>The asymmetric unit of (I) consists of one-half of the complex molecule, with
the other half being generated by a twofold rotation axis running through the
Co<sup>II</sup> atom (Wyckoff site 4 <italic>e</italic>). The latter is octahedrally coordinated
by two 3-aminopyrazine-2-carboxylate anions acting in a bidentate manner and by
two water molecules. The molecular geometry and the atom-numbering scheme of
(I) are shown in Fig. 1.</p><p>Bond lengths and angles observed in the different entities show normal features
and are consistent with those reported previously for related systems (Shi
<italic>et
al.</italic>, 2011). Fig. 2 shows a packing diagram of the structure.
Parallel to
the <italic>c</italic> axis channels with a square cross-section are formed. The crystal
packing can be described by stacking of alternating layers parallel to (110).
The layers are linked together by O1W—H···N, O1W—H···O and N—H···O
interactions involving the water molecules and amino functions as donors and
carboxylate O atoms as well as the non-coordinating heterocyclic N atoms as
acceptors (Fig. 3, Table 1). These interactions lead to the formation
of a three-dimensional network.</p></sec><sec id="experimental"><title>Experimental </title><p>The title compound was obtained from a mixture of cobalt(II) chloride
hexahydrate (0.05 g, 0.2 mmol), 3-aminopyrazine-2-carboxylic acid (0.03 g, 0.2 mmol) and acidified water (25 ml, HCl 37%). The solution was evaporated
at room temperature for two weeks. Yellow single crystals were obtained and
were carefully isolated under a polarizing microscope for analysis by X-ray
diffraction.</p></sec><sec id="refinement"><title>Refinement </title><p>The H atoms were localized in Fourier maps but were eventually introduced in
calculated positions and treated as riding on their parent atoms (C or N) with
C—H = 0.93 Å and N—H = 0.86 Å with <italic>U</italic><sub>iso</sub>(H) =
1.2<italic>U</italic><sub>eq</sub>(C or N).
The water H atoms H1W and H2W were also located in a difference Fourier map.
Their positions were refined freely, but their temperature factors were refined
isotropically with <italic>U</italic><sub>iso</sub>(H) = 1.5<italic>U</italic><sub>eq</sub>(OW).</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>A view of the coordination environment of the CoII atom of (I) with the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level. H atoms are represented as small spheres of arbitrary radius. [Symmetry code: (i)-x, y, -z + 3/2.]</p></caption><graphic xlink:href="e-69-0m129-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>The packing of the structure of (I) viewed along the c axis</p></caption><graphic xlink:href="e-69-0m129-fig2"></graphic></fig><fig id="Fap3"><label>Fig. 3.</label><caption><p>Hydrogen bonding interactions (dashed lines) in the structure of (I)</p></caption><graphic xlink:href="e-69-0m129-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>5</sub>H<sub>4</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 756</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 371.19</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 1.794 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Monoclinic, <italic>C</italic>2/<italic>c</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"><italic>a</italic> = 7.8823 (2) Å</td><td rowspan="1" colspan="1">Cell parameters from 6448 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 12.7467 (2) Å</td><td rowspan="1" colspan="1">θ = 3.0–38.7°</td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 13.6851 (3) Å</td><td rowspan="1" colspan="1">µ = 1.29 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1">β = 91.918 (1)°</td><td rowspan="1" colspan="1"><italic>T</italic> = 295 K</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1374.22 (5) Å<sup>3</sup></td><td rowspan="1" colspan="1">Block, yellow</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 4</td><td rowspan="1" colspan="1">0.11 × 0.09 × 0.05 mm</td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e350"><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 CCD diffractometer</td><td rowspan="1" colspan="1">3043 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">Radiation source: sealed tube</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.041</td></tr><tr><td rowspan="1" colspan="1">Graphite monochromator</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 42.1°, θ<sub>min</sub> = 3.0°</td></tr><tr><td rowspan="1" colspan="1">φ and ω scans</td><td rowspan="1" colspan="1"><italic>h</italic> = −14→10</td></tr><tr><td rowspan="1" colspan="1">17706 measured reflections</td><td rowspan="1" colspan="1"><italic>k</italic> = −24→22</td></tr><tr><td rowspan="1" colspan="1">4800 independent reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −25→16</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e448"><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">Primary atom site location: structure-invariant direct methods</td></tr><tr><td rowspan="1" colspan="1">Least-squares matrix: full</td><td rowspan="1" colspan="1">Secondary atom site location: difference Fourier map</td></tr><tr><td rowspan="1" colspan="1"><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.034</td><td rowspan="1" colspan="1">Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td rowspan="1" colspan="1"><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.082</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>S</italic> = 0.92</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0413<italic>P</italic>)<sup>2</sup>] 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">4800 reflections</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.001</td></tr><tr><td rowspan="1" colspan="1">111 parameters</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.48 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">0 restraints</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.38 e Å<sup>−</sup><sup>3</sup></td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e602"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.</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="d1e701"><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</td><td rowspan="1" colspan="1">0.195326 (13)</td><td rowspan="1" colspan="1">0.75</td><td rowspan="1" colspan="1">0.02207 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.19025 (11)</td><td rowspan="1" colspan="1">0.30652 (6)</td><td rowspan="1" colspan="1">0.76033 (6)</td><td rowspan="1" colspan="1">0.03609 (17)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1W</td><td rowspan="1" colspan="1">0.250 (2)</td><td rowspan="1" colspan="1">0.3194 (11)</td><td rowspan="1" colspan="1">0.7195 (13)</td><td rowspan="1" colspan="1">0.054*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2W</td><td rowspan="1" colspan="1">0.1779 (19)</td><td rowspan="1" colspan="1">0.3585 (14)</td><td rowspan="1" colspan="1">0.7867 (12)</td><td rowspan="1" colspan="1">0.054*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O51</td><td rowspan="1" colspan="1">−0.18087 (10)</td><td rowspan="1" colspan="1">0.07591 (6)</td><td rowspan="1" colspan="1">0.76347 (5)</td><td rowspan="1" colspan="1">0.03603 (17)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O52</td><td rowspan="1" colspan="1">−0.31276 (13)</td><td rowspan="1" colspan="1">−0.02336 (7)</td><td rowspan="1" colspan="1">0.87118 (6)</td><td rowspan="1" colspan="1">0.0538 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">−0.03120 (10)</td><td rowspan="1" colspan="1">0.18853 (6)</td><td rowspan="1" colspan="1">0.90389 (5)</td><td rowspan="1" colspan="1">0.02230 (13)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">−0.09937 (11)</td><td rowspan="1" colspan="1">0.16410 (8)</td><td rowspan="1" colspan="1">1.09943 (6)</td><td rowspan="1" colspan="1">0.03211 (17)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.04090 (12)</td><td rowspan="1" colspan="1">0.25148 (8)</td><td rowspan="1" colspan="1">0.97172 (6)</td><td rowspan="1" colspan="1">0.02822 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1</td><td rowspan="1" colspan="1">0.1164</td><td rowspan="1" colspan="1">0.3035</td><td rowspan="1" colspan="1">0.9535</td><td rowspan="1" colspan="1">0.034*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">−0.26554 (13)</td><td rowspan="1" colspan="1">0.02032 (8)</td><td rowspan="1" colspan="1">1.06349 (7)</td><td rowspan="1" colspan="1">0.0453 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3A</td><td rowspan="1" colspan="1">−0.2827</td><td rowspan="1" colspan="1">0.0138</td><td rowspan="1" colspan="1">1.1249</td><td rowspan="1" colspan="1">0.054*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3B</td><td rowspan="1" colspan="1">−0.3112</td><td rowspan="1" colspan="1">−0.0232</td><td rowspan="1" colspan="1">1.0224</td><td rowspan="1" colspan="1">0.054*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.00267 (13)</td><td rowspan="1" colspan="1">0.23880 (9)</td><td rowspan="1" colspan="1">1.06893 (7)</td><td rowspan="1" colspan="1">0.0327 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2</td><td rowspan="1" colspan="1">0.0508</td><td rowspan="1" colspan="1">0.2847</td><td rowspan="1" colspan="1">1.1148</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">−0.16811 (12)</td><td rowspan="1" colspan="1">0.09790 (7)</td><td rowspan="1" colspan="1">1.03189 (7)</td><td rowspan="1" colspan="1">0.02792 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">−0.13532 (11)</td><td rowspan="1" colspan="1">0.11308 (7)</td><td rowspan="1" colspan="1">0.93095 (6)</td><td rowspan="1" colspan="1">0.02309 (15)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">−0.21616 (13)</td><td rowspan="1" colspan="1">0.04957 (8)</td><td rowspan="1" colspan="1">0.84893 (7)</td><td rowspan="1" colspan="1">0.03098 (19)</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="d1e978"><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">0.02920 (9)</td><td rowspan="1" colspan="1">0.02103 (9)</td><td rowspan="1" colspan="1">0.01636 (7)</td><td rowspan="1" colspan="1">0</td><td rowspan="1" colspan="1">0.00654 (5)</td><td rowspan="1" colspan="1">0</td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.0437 (4)</td><td rowspan="1" colspan="1">0.0371 (4)</td><td rowspan="1" colspan="1">0.0284 (3)</td><td rowspan="1" colspan="1">−0.0159 (3)</td><td rowspan="1" colspan="1">0.0152 (3)</td><td rowspan="1" colspan="1">−0.0072 (3)</td></tr><tr><td rowspan="1" colspan="1">O51</td><td rowspan="1" colspan="1">0.0514 (4)</td><td rowspan="1" colspan="1">0.0342 (4)</td><td rowspan="1" colspan="1">0.0230 (3)</td><td rowspan="1" colspan="1">−0.0146 (3)</td><td rowspan="1" colspan="1">0.0090 (3)</td><td rowspan="1" colspan="1">−0.0052 (3)</td></tr><tr><td rowspan="1" colspan="1">O52</td><td rowspan="1" colspan="1">0.0808 (6)</td><td rowspan="1" colspan="1">0.0417 (5)</td><td rowspan="1" colspan="1">0.0405 (4)</td><td rowspan="1" colspan="1">−0.0356 (4)</td><td rowspan="1" colspan="1">0.0263 (4)</td><td rowspan="1" colspan="1">−0.0128 (4)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0249 (3)</td><td rowspan="1" colspan="1">0.0230 (3)</td><td rowspan="1" colspan="1">0.0193 (3)</td><td rowspan="1" colspan="1">0.0009 (3)</td><td rowspan="1" colspan="1">0.0057 (2)</td><td rowspan="1" colspan="1">0.0015 (2)</td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.0378 (4)</td><td rowspan="1" colspan="1">0.0383 (4)</td><td rowspan="1" colspan="1">0.0207 (3)</td><td rowspan="1" colspan="1">0.0010 (4)</td><td rowspan="1" colspan="1">0.0071 (3)</td><td rowspan="1" colspan="1">0.0019 (3)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0285 (4)</td><td rowspan="1" colspan="1">0.0338 (5)</td><td rowspan="1" colspan="1">0.0225 (4)</td><td rowspan="1" colspan="1">−0.0058 (4)</td><td rowspan="1" colspan="1">0.0025 (3)</td><td rowspan="1" colspan="1">0.0005 (3)</td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.0686 (7)</td><td rowspan="1" colspan="1">0.0378 (5)</td><td rowspan="1" colspan="1">0.0307 (4)</td><td rowspan="1" colspan="1">−0.0167 (5)</td><td rowspan="1" colspan="1">0.0196 (4)</td><td rowspan="1" colspan="1">0.0032 (4)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0343 (4)</td><td rowspan="1" colspan="1">0.0259 (4)</td><td rowspan="1" colspan="1">0.0242 (4)</td><td rowspan="1" colspan="1">0.0031 (3)</td><td rowspan="1" colspan="1">0.0112 (3)</td><td rowspan="1" colspan="1">0.0041 (3)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0410 (5)</td><td rowspan="1" colspan="1">0.0242 (4)</td><td rowspan="1" colspan="1">0.0284 (4)</td><td rowspan="1" colspan="1">−0.0072 (4)</td><td rowspan="1" colspan="1">0.0117 (4)</td><td rowspan="1" colspan="1">−0.0050 (3)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.0285 (4)</td><td rowspan="1" colspan="1">0.0202 (4)</td><td rowspan="1" colspan="1">0.0210 (3)</td><td rowspan="1" colspan="1">0.0010 (3)</td><td rowspan="1" colspan="1">0.0083 (3)</td><td rowspan="1" colspan="1">0.0014 (3)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0348 (5)</td><td rowspan="1" colspan="1">0.0411 (6)</td><td rowspan="1" colspan="1">0.0221 (4)</td><td rowspan="1" colspan="1">−0.0031 (4)</td><td rowspan="1" colspan="1">0.0007 (3)</td><td rowspan="1" colspan="1">−0.0024 (4)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e1228"><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—O1W</td><td rowspan="1" colspan="1">2.0648 (8)</td><td rowspan="1" colspan="1">N1—C1</td><td rowspan="1" colspan="1">1.3390 (11)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">2.0648 (8)</td><td rowspan="1" colspan="1">N2—C2</td><td rowspan="1" colspan="1">1.3230 (14)</td></tr><tr><td rowspan="1" colspan="1">Co1—O51</td><td rowspan="1" colspan="1">2.0979 (7)</td><td rowspan="1" colspan="1">N2—C3</td><td rowspan="1" colspan="1">1.3515 (13)</td></tr><tr><td rowspan="1" colspan="1">Co1—O51<sup>i</sup></td><td rowspan="1" colspan="1">2.0979 (7)</td><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.3834 (13)</td></tr><tr><td rowspan="1" colspan="1">Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">2.1303 (7)</td><td rowspan="1" colspan="1">C1—H1</td><td rowspan="1" colspan="1">0.93</td></tr><tr><td rowspan="1" colspan="1">Co1—N1</td><td rowspan="1" colspan="1">2.1303 (7)</td><td rowspan="1" colspan="1">N3—C3</td><td rowspan="1" colspan="1">1.3329 (13)</td></tr><tr><td rowspan="1" colspan="1">O1W—H1W</td><td rowspan="1" colspan="1">0.760 (18)</td><td rowspan="1" colspan="1">N3—H3A</td><td rowspan="1" colspan="1">0.86</td></tr><tr><td rowspan="1" colspan="1">O1W—H2W</td><td rowspan="1" colspan="1">0.763 (18)</td><td rowspan="1" colspan="1">N3—H3B</td><td rowspan="1" colspan="1">0.86</td></tr><tr><td rowspan="1" colspan="1">O51—C5</td><td rowspan="1" colspan="1">1.2568 (12)</td><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.4270 (12)</td></tr><tr><td rowspan="1" colspan="1">O52—C5</td><td rowspan="1" colspan="1">1.2460 (12)</td><td rowspan="1" colspan="1">C5—C4</td><td rowspan="1" colspan="1">1.5078 (13)</td></tr><tr><td rowspan="1" colspan="1">N1—C4</td><td rowspan="1" colspan="1">1.3252 (11)</td><td rowspan="1" colspan="1">C2—H2</td><td rowspan="1" colspan="1">0.93</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">O1W—Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">93.31 (5)</td><td rowspan="1" colspan="1">C1—N1—Co1</td><td rowspan="1" colspan="1">126.91 (6)</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—O51</td><td rowspan="1" colspan="1">170.46 (3)</td><td rowspan="1" colspan="1">C2—N2—C3</td><td rowspan="1" colspan="1">117.88 (8)</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—O51</td><td rowspan="1" colspan="1">90.57 (4)</td><td rowspan="1" colspan="1">N1—C1—C2</td><td rowspan="1" colspan="1">119.71 (9)</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—O51<sup>i</sup></td><td rowspan="1" colspan="1">90.57 (4)</td><td rowspan="1" colspan="1">N1—C1—H1</td><td rowspan="1" colspan="1">120.1</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—O51<sup>i</sup></td><td rowspan="1" colspan="1">170.46 (3)</td><td rowspan="1" colspan="1">C2—C1—H1</td><td rowspan="1" colspan="1">120.1</td></tr><tr><td rowspan="1" colspan="1">O51—Co1—O51<sup>i</sup></td><td rowspan="1" colspan="1">86.97 (5)</td><td rowspan="1" colspan="1">C3—N3—H3A</td><td rowspan="1" colspan="1">120</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">89.31 (3)</td><td rowspan="1" colspan="1">C3—N3—H3B</td><td rowspan="1" colspan="1">120</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">93.89 (3)</td><td rowspan="1" colspan="1">H3A—N3—H3B</td><td rowspan="1" colspan="1">120</td></tr><tr><td rowspan="1" colspan="1">O51—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">99.13 (3)</td><td rowspan="1" colspan="1">N3—C3—N2</td><td rowspan="1" colspan="1">117.61 (8)</td></tr><tr><td rowspan="1" colspan="1">O51<sup>i</sup>—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">77.43 (3)</td><td rowspan="1" colspan="1">N3—C3—C4</td><td rowspan="1" colspan="1">122.66 (9)</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—N1</td><td rowspan="1" colspan="1">93.89 (3)</td><td rowspan="1" colspan="1">N2—C3—C4</td><td rowspan="1" colspan="1">119.73 (8)</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—N1</td><td rowspan="1" colspan="1">89.31 (3)</td><td rowspan="1" colspan="1">O52—C5—O51</td><td rowspan="1" colspan="1">125.65 (9)</td></tr><tr><td rowspan="1" colspan="1">O51—Co1—N1</td><td rowspan="1" colspan="1">77.43 (3)</td><td rowspan="1" colspan="1">O52—C5—C4</td><td rowspan="1" colspan="1">117.72 (8)</td></tr><tr><td rowspan="1" colspan="1">O51<sup>i</sup>—Co1—N1</td><td rowspan="1" colspan="1">99.13 (3)</td><td rowspan="1" colspan="1">O51—C5—C4</td><td rowspan="1" colspan="1">116.63 (8)</td></tr><tr><td rowspan="1" colspan="1">N1<sup>i</sup>—Co1—N1</td><td rowspan="1" colspan="1">175.34 (4)</td><td rowspan="1" colspan="1">N1—C4—C3</td><td rowspan="1" colspan="1">120.19 (8)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W—H1W</td><td rowspan="1" colspan="1">124.2 (12)</td><td rowspan="1" colspan="1">N1—C4—C5</td><td rowspan="1" colspan="1">115.59 (7)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W—H2W</td><td rowspan="1" colspan="1">121.7 (11)</td><td rowspan="1" colspan="1">C3—C4—C5</td><td rowspan="1" colspan="1">124.20 (8)</td></tr><tr><td rowspan="1" colspan="1">H1W—O1W—H2W</td><td rowspan="1" colspan="1">104.7 (15)</td><td rowspan="1" colspan="1">N2—C2—C1</td><td rowspan="1" colspan="1">122.81 (9)</td></tr><tr><td rowspan="1" colspan="1">C5—O51—Co1</td><td rowspan="1" colspan="1">116.60 (6)</td><td rowspan="1" colspan="1">N2—C2—H2</td><td rowspan="1" colspan="1">118.6</td></tr><tr><td rowspan="1" colspan="1">C4—N1—C1</td><td rowspan="1" colspan="1">119.58 (7)</td><td rowspan="1" colspan="1">C1—C2—H2</td><td rowspan="1" colspan="1">118.6</td></tr><tr><td rowspan="1" colspan="1">C4—N1—Co1</td><td rowspan="1" colspan="1">113.50 (6)</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></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">O1W<sup>i</sup>—Co1—O51—C5</td><td rowspan="1" colspan="1">−93.84 (8)</td><td rowspan="1" colspan="1">Co1—O51—C5—O52</td><td rowspan="1" colspan="1">−175.74 (10)</td></tr><tr><td rowspan="1" colspan="1">O51<sup>i</sup>—Co1—O51—C5</td><td rowspan="1" colspan="1">95.39 (8)</td><td rowspan="1" colspan="1">Co1—O51—C5—C4</td><td rowspan="1" colspan="1">4.97 (12)</td></tr><tr><td rowspan="1" colspan="1">N1<sup>i</sup>—Co1—O51—C5</td><td rowspan="1" colspan="1">172.13 (8)</td><td rowspan="1" colspan="1">C1—N1—C4—C3</td><td rowspan="1" colspan="1">−1.05 (13)</td></tr><tr><td rowspan="1" colspan="1">N1—Co1—O51—C5</td><td rowspan="1" colspan="1">−4.67 (7)</td><td rowspan="1" colspan="1">Co1—N1—C4—C3</td><td rowspan="1" colspan="1">179.46 (6)</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—N1—C4</td><td rowspan="1" colspan="1">−172.54 (6)</td><td rowspan="1" colspan="1">C1—N1—C4—C5</td><td rowspan="1" colspan="1">177.36 (8)</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—N1—C4</td><td rowspan="1" colspan="1">94.19 (6)</td><td rowspan="1" colspan="1">Co1—N1—C4—C5</td><td rowspan="1" colspan="1">−2.13 (10)</td></tr><tr><td rowspan="1" colspan="1">O51—Co1—N1—C4</td><td rowspan="1" colspan="1">3.45 (6)</td><td rowspan="1" colspan="1">N3—C3—C4—N1</td><td rowspan="1" colspan="1">−176.88 (9)</td></tr><tr><td rowspan="1" colspan="1">O51<sup>i</sup>—Co1—N1—C4</td><td rowspan="1" colspan="1">−81.34 (6)</td><td rowspan="1" colspan="1">N2—C3—C4—N1</td><td rowspan="1" colspan="1">3.34 (13)</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—N1—C1</td><td rowspan="1" colspan="1">8.01 (8)</td><td rowspan="1" colspan="1">N3—C3—C4—C5</td><td rowspan="1" colspan="1">4.85 (15)</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—N1—C1</td><td rowspan="1" colspan="1">−85.25 (8)</td><td rowspan="1" colspan="1">N2—C3—C4—C5</td><td rowspan="1" colspan="1">−174.93 (9)</td></tr><tr><td rowspan="1" colspan="1">O51—Co1—N1—C1</td><td rowspan="1" colspan="1">−175.99 (8)</td><td rowspan="1" colspan="1">O52—C5—C4—N1</td><td rowspan="1" colspan="1">178.82 (10)</td></tr><tr><td rowspan="1" colspan="1">O51<sup>i</sup>—Co1—N1—C1</td><td rowspan="1" colspan="1">99.22 (8)</td><td rowspan="1" colspan="1">O51—C5—C4—N1</td><td rowspan="1" colspan="1">−1.84 (13)</td></tr><tr><td rowspan="1" colspan="1">C4—N1—C1—C2</td><td rowspan="1" colspan="1">−1.63 (14)</td><td rowspan="1" colspan="1">O52—C5—C4—C3</td><td rowspan="1" colspan="1">−2.84 (15)</td></tr><tr><td rowspan="1" colspan="1">Co1—N1—C1—C2</td><td rowspan="1" colspan="1">177.78 (7)</td><td rowspan="1" colspan="1">O51—C5—C4—C3</td><td rowspan="1" colspan="1">176.50 (9)</td></tr><tr><td rowspan="1" colspan="1">C2—N2—C3—N3</td><td rowspan="1" colspan="1">177.46 (9)</td><td rowspan="1" colspan="1">C3—N2—C2—C1</td><td rowspan="1" colspan="1">0.07 (16)</td></tr><tr><td rowspan="1" colspan="1">C2—N2—C3—C4</td><td rowspan="1" colspan="1">−2.76 (14)</td><td rowspan="1" colspan="1">N1—C1—C2—N2</td><td rowspan="1" colspan="1">2.23 (16)</td></tr></table></table-wrap><p>Symmetry code: (i) −<italic>x</italic>, <italic>y</italic>, −<italic>z</italic>+3/2.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, º)</title><table-wrap position="anchor" id="d1e1799"><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<italic>W</italic>—H1<italic>W</italic>···N2<sup>ii</sup></td><td rowspan="1" colspan="1">0.761 (18)</td><td rowspan="1" colspan="1">2.070 (18)</td><td rowspan="1" colspan="1">2.8254 (12)</td><td rowspan="1" colspan="1">172.2 (17)</td></tr><tr><td rowspan="1" colspan="1">O1<italic>W</italic>—H2<italic>W</italic>···O52<sup>iii</sup></td><td rowspan="1" colspan="1">0.762 (18)</td><td rowspan="1" colspan="1">1.898 (17)</td><td rowspan="1" colspan="1">2.6470 (12)</td><td rowspan="1" colspan="1">167.1 (16)</td></tr><tr><td rowspan="1" colspan="1">N3—H3<italic>A</italic>···O51<sup>iv</sup></td><td rowspan="1" colspan="1">0.86</td><td rowspan="1" colspan="1">2.33</td><td rowspan="1" colspan="1">3.0525 (12)</td><td rowspan="1" colspan="1">141</td></tr><tr><td rowspan="1" colspan="1">N3—H3<italic>B</italic>···O52</td><td rowspan="1" colspan="1">0.86</td><td rowspan="1" colspan="1">2.07</td><td rowspan="1" colspan="1">2.7036 (13)</td><td rowspan="1" colspan="1">130</td></tr><tr><td rowspan="1" colspan="1">C1—H1···O52<sup>iii</sup></td><td rowspan="1" colspan="1">0.93</td><td rowspan="1" colspan="1">2.55</td><td rowspan="1" colspan="1">3.4010 (13)</td><td rowspan="1" colspan="1">153</td></tr></table></table-wrap><p>Symmetry codes: (ii) <italic>x</italic>+1/2, −<italic>y</italic>+1/2, <italic>z</italic>−1/2; (iii) <italic>x</italic>+1/2, <italic>y</italic>+1/2, <italic>z</italic>; (iv) <italic>x</italic>, −<italic>y</italic>, <italic>z</italic>+1/2.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Alcock, N. W., Kemp, T. J., Marc Roe, S. & Leciejewicz, J. (1996). <italic>Inorg. Chim. Acta</italic>, <bold>248</bold>, 241–246.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Bouacida, S., Belhouas, R., Kechout, H., Merazig, H. & Bénard-Rocherullé, P. (2009). <italic>Acta Cryst.</italic> E<bold>65</bold>, o628–o629.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Bouacida, S., Merazig, H., Benard-Rocherulle, P. & Rizzoli, C. (2007). <italic>Acta Cryst.</italic> E<bold>63</bold>, m379–m381.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Brandenburg, K. & Berndt, M. (2001). <italic>DIAMOND</italic> Crystal Impact, Bonn, Germany.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Bruker (2011). <italic>APEX2</italic> and <italic>SAINT</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb6"><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="bb7"><mixed-citation publication-type="other">Dong, Y.-B., Smith, M. D. & zur Loye, H.-C. (2000). <italic>Inorg. Chem.</italic><bold>39</bold>, 1943–1949.</mixed-citation></ref><ref id="bb8"><mixed-citation publication-type="other">Fan, G., Chen, S.-P. & Gao, S.-L. (2007). <italic>Acta Cryst.</italic> E<bold>63</bold>, m772–m773.</mixed-citation></ref><ref id="bb9"><mixed-citation publication-type="other">Farrugia, L. J. (2012). <italic>J. Appl. Cryst.</italic><bold>45</bold>, 849–854.</mixed-citation></ref><ref id="bb10"><mixed-citation publication-type="other">Kubota, Y., Takata, M., Matsuda, R., Kitaura, R., Kitagawa, S. & Kobayashi, T. C. (2006). <italic>Angew. Chem. Int. Ed.</italic><bold>45</bold>, 4932–4936.</mixed-citation></ref><ref id="bb11"><mixed-citation publication-type="other">Liu, F.-Y., Shang, R.-L., Du, L., Zhao, Q.-H. & Fang, R.-B. (2007). <italic>Acta Cryst.</italic> E<bold>63</bold>, m120–m122.</mixed-citation></ref><ref id="bb12"><mixed-citation publication-type="other">Luo, J., Alexander, B., Wagner, T. R. & Maggard, P. A. (2004). <italic>Inorg. Chem.</italic><bold>43</bold>, 5537–5542.</mixed-citation></ref><ref id="bb13"><mixed-citation publication-type="other">McCleverty, J. A. & Meyer, T. J. (2004). <italic>Comprehensive Coordination Chemistry II. From Biology to Nanotechnology</italic>, Vol. 6, <italic>Transition Metal Groups 9–12</italic>, pp. 99–120. Amsterdam: Elsevier Pergamon.</mixed-citation></ref><ref id="bb14"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref><ref id="bb15"><mixed-citation publication-type="other">Shi, Q.-Y., Zhang, G.-C., Zhou, C.-S. & Yang, Q. (2011). <italic>Acta Cryst.</italic> E<bold>67</bold>, m1430.</mixed-citation></ref><ref id="bb16"><mixed-citation publication-type="other">Sun, W.-H., Tang, X., Gao, T., Wu, B., Zhang, W. & Ma, H. (2004). <italic>Organometallics</italic>, <bold>23</bold>, 5037–5041.</mixed-citation></ref><ref id="bb17"><mixed-citation publication-type="other">Tanase, S., Martin, V. S., Van Albada, G. A., DeGelder, R., Bouwman, E. & Reedijk, J. (2006). <italic>Polyhedron</italic>, <bold>25</bold>, 2967–2975.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</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<italic>W</italic>—H1<italic>W</italic>⋯N2<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.761 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.070 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.8254 (12)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">172.2 (17)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>—H2<italic>W</italic>⋯O52<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.762 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.898 (17)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.6470 (12)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">167.1 (16)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N3—H3<italic>A</italic>⋯O51<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.86</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.33</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.0525 (12)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">141</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N3—H3<italic>B</italic>⋯O52</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.86</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.07</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.7036 (13)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">130</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-69-0m129-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-69-0m129-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-69-0m129-efi5.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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