Crystal structure of poly[diaqua(μ-2-carboxyacetato-κ3O,O′:O′′)(2-carboxyacetato-κO)di-μ-chlorido-dicobalt(II)]
Identifieur interne : 000054 ( Pmc/Curation ); précédent : 000053; suivant : 000055Crystal structure of poly[diaqua(μ-2-carboxyacetato-κ3O,O′:O′′)(2-carboxyacetato-κO)di-μ-chlorido-dicobalt(II)]
Auteurs : Yasmina Bouaoud [Algérie] ; Zouaoui Setifi [Algérie] ; Andrii Buvailo [Ukraine] ; Vadim A. Potaskalov [Ukraine] ; Hocine Merazig [Algérie] ; Georges Dénés [Canada]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2016.
Abstract
In the title coordination polymer, [Co(C3H3O4)Cl(H2O)]
Url:
DOI: 10.1107/S2056989015023269
PubMed: 26870577
PubMed Central: 4704765
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Crystal structure of poly[diaqua(μ-2-carboxyacetato-κ<sup>3</sup>
<italic>O</italic>
,<italic>O</italic>
′:<italic>O</italic>
′′)(2-carboxyacetato-κ<italic>O</italic>
)di-μ-chlorido-dicobalt(II)]</title>
<author><name sortKey="Bouaoud, Yasmina" sort="Bouaoud, Yasmina" uniqKey="Bouaoud Y" first="Yasmina" last="Bouaoud">Yasmina Bouaoud</name>
<affiliation wicri:level="1"><nlm:aff id="a">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (CHEMS), Université Constantine 1, Constantine 25000,<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="Setifi, Zouaoui" sort="Setifi, Zouaoui" uniqKey="Setifi Z" first="Zouaoui" last="Setifi">Zouaoui Setifi</name>
<affiliation wicri:level="1"><nlm:aff id="a">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (CHEMS), Université Constantine 1, Constantine 25000,<country>Algeria</country>
</nlm:aff>
<country xml:lang="fr">Algérie</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
<affiliation wicri:level="1"><nlm:aff id="b">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="Buvailo, Andrii" sort="Buvailo, Andrii" uniqKey="Buvailo A" first="Andrii" last="Buvailo">Andrii Buvailo</name>
<affiliation wicri:level="1"><nlm:aff id="c">National Taras Shevchenko University of Kyiv, Department of Chemistry, Volodymyrska str. 64, 01601 Kiev,<country>Ukraine</country>
</nlm:aff>
<country xml:lang="fr">Ukraine</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
<affiliation wicri:level="1"><nlm:aff id="d">SciMax LLC, 2 Marshala Yakubovskogo str. 03191, Kyiv,<country>Ukraine</country>
</nlm:aff>
<country xml:lang="fr">Ukraine</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Potaskalov, Vadim A" sort="Potaskalov, Vadim A" uniqKey="Potaskalov V" first="Vadim A." last="Potaskalov">Vadim A. Potaskalov</name>
<affiliation wicri:level="1"><nlm:aff id="e">Department of General and Inorganic Chemistry, National Technical University of Ukraine, ‘Kyiv Polytechnic Institute’, 37 Prospect Peremogy, 03056 Kiev,<country>Ukraine</country>
</nlm:aff>
<country xml:lang="fr">Ukraine</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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</author>
<author><name sortKey="Merazig, Hocine" sort="Merazig, Hocine" uniqKey="Merazig H" first="Hocine" last="Merazig">Hocine Merazig</name>
<affiliation wicri:level="1"><nlm:aff id="a">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (CHEMS), Université Constantine 1, Constantine 25000,<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="Denes, Georges" sort="Denes, Georges" uniqKey="Denes G" first="Georges" last="Dénés">Georges Dénés</name>
<affiliation wicri:level="1"><nlm:aff id="f">Laboratory of Solid State Chemistry and Mössbauer Spectroscopy, Laboratories for Inorganic Materials, Department of Chemistry and Biochemistry, Concordia University, Montréal, Québec, H3G 1M8,<country>Canada</country>
</nlm:aff>
<country xml:lang="fr">Canada</country>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Crystal structure of poly[diaqua(μ-2-carboxyacetato-κ<sup>3</sup>
<italic>O</italic>
,<italic>O</italic>
′:<italic>O</italic>
′′)(2-carboxyacetato-κ<italic>O</italic>
)di-μ-chlorido-dicobalt(II)]</title>
<author><name sortKey="Bouaoud, Yasmina" sort="Bouaoud, Yasmina" uniqKey="Bouaoud Y" first="Yasmina" last="Bouaoud">Yasmina Bouaoud</name>
<affiliation wicri:level="1"><nlm:aff id="a">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (CHEMS), Université Constantine 1, Constantine 25000,<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="Setifi, Zouaoui" sort="Setifi, Zouaoui" uniqKey="Setifi Z" first="Zouaoui" last="Setifi">Zouaoui Setifi</name>
<affiliation wicri:level="1"><nlm:aff id="a">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (CHEMS), Université Constantine 1, Constantine 25000,<country>Algeria</country>
</nlm:aff>
<country xml:lang="fr">Algérie</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
<affiliation wicri:level="1"><nlm:aff id="b">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="Buvailo, Andrii" sort="Buvailo, Andrii" uniqKey="Buvailo A" first="Andrii" last="Buvailo">Andrii Buvailo</name>
<affiliation wicri:level="1"><nlm:aff id="c">National Taras Shevchenko University of Kyiv, Department of Chemistry, Volodymyrska str. 64, 01601 Kiev,<country>Ukraine</country>
</nlm:aff>
<country xml:lang="fr">Ukraine</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
<affiliation wicri:level="1"><nlm:aff id="d">SciMax LLC, 2 Marshala Yakubovskogo str. 03191, Kyiv,<country>Ukraine</country>
</nlm:aff>
<country xml:lang="fr">Ukraine</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Potaskalov, Vadim A" sort="Potaskalov, Vadim A" uniqKey="Potaskalov V" first="Vadim A." last="Potaskalov">Vadim A. Potaskalov</name>
<affiliation wicri:level="1"><nlm:aff id="e">Department of General and Inorganic Chemistry, National Technical University of Ukraine, ‘Kyiv Polytechnic Institute’, 37 Prospect Peremogy, 03056 Kiev,<country>Ukraine</country>
</nlm:aff>
<country xml:lang="fr">Ukraine</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Merazig, Hocine" sort="Merazig, Hocine" uniqKey="Merazig H" first="Hocine" last="Merazig">Hocine Merazig</name>
<affiliation wicri:level="1"><nlm:aff id="a">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (CHEMS), Université Constantine 1, Constantine 25000,<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="Denes, Georges" sort="Denes, Georges" uniqKey="Denes G" first="Georges" last="Dénés">Georges Dénés</name>
<affiliation wicri:level="1"><nlm:aff id="f">Laboratory of Solid State Chemistry and Mössbauer Spectroscopy, Laboratories for Inorganic Materials, Department of Chemistry and Biochemistry, Concordia University, Montréal, Québec, H3G 1M8,<country>Canada</country>
</nlm:aff>
<country xml:lang="fr">Canada</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>
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<front><div type="abstract" xml:lang="en"><p>In the title coordination polymer, [Co(C<sub>3</sub>
H<sub>3</sub>
O<sub>4</sub>
)Cl(H<sub>2</sub>
O)]<sub><italic>n</italic>
</sub>
, the sixfold coordination environment of the Co<sup>II</sup>
atom consists of two O atoms from a chelating hydrogen malonate anion (HMal<sup>−</sup>
), one O atom originating from a μ<sub>2</sub>
-bridging malonate ligand (HMal<sup>−</sup>
), one O atom from a water molecule and two μ<sub>2</sub>
-bridging Cl<sup>−</sup>
atoms, connecting neighbouring Co<sub>2</sub>
Cl<sub>4</sub>
motifs into a two-dimensional polymer extending parallel to (001). Interlayer O—H⋯O hydrogen bonds link the layers into a three-dimensional network.</p>
</div>
</front>
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<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">26870577</article-id>
<article-id pub-id-type="pmc">4704765</article-id>
<article-id pub-id-type="publisher-id">wm5235</article-id>
<article-id pub-id-type="doi">10.1107/S2056989015023269</article-id>
<article-id pub-id-type="coden">ACSECI</article-id>
<article-id pub-id-type="pii">S2056989015023269</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Research Communications</subject>
</subj-group>
</article-categories>
<title-group><article-title>Crystal structure of poly[diaqua(μ-2-carboxyacetato-κ<sup>3</sup>
<italic>O</italic>
,<italic>O</italic>
′:<italic>O</italic>
′′)(2-carboxyacetato-κ<italic>O</italic>
)di-μ-chlorido-dicobalt(II)]</article-title>
<alt-title><italic>[Co<sub>2</sub>
(C<sub>3</sub>
H<sub>3</sub>
O<sub>4</sub>
)<sub>2</sub>
Cl<sub>2</sub>
(H<sub>2</sub>
O)<sub>2</sub>
]</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Bouaoud</surname>
<given-names>Yasmina</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Setifi</surname>
<given-names>Zouaoui</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
<xref ref-type="aff" rid="b">b</xref>
<xref ref-type="corresp" rid="cor">*</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Buvailo</surname>
<given-names>Andrii</given-names>
</name>
<xref ref-type="aff" rid="c">c</xref>
<xref ref-type="aff" rid="d">d</xref>
<xref ref-type="corresp" rid="cor">*</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Potaskalov</surname>
<given-names>Vadim A.</given-names>
</name>
<xref ref-type="aff" rid="e">e</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Merazig</surname>
<given-names>Hocine</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Dénés</surname>
<given-names>Georges</given-names>
</name>
<xref ref-type="aff" rid="f">f</xref>
</contrib>
<aff id="a"><label>a</label>
Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (CHEMS), Université Constantine 1, Constantine 25000,<country>Algeria</country>
</aff>
<aff id="b"><label>b</label>
Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif 19000,<country>Algeria</country>
</aff>
<aff id="c"><label>c</label>
National Taras Shevchenko University of Kyiv, Department of Chemistry, Volodymyrska str. 64, 01601 Kiev,<country>Ukraine</country>
</aff>
<aff id="d"><label>d</label>
SciMax LLC, 2 Marshala Yakubovskogo str. 03191, Kyiv,<country>Ukraine</country>
</aff>
<aff id="e"><label>e</label>
Department of General and Inorganic Chemistry, National Technical University of Ukraine, ‘Kyiv Polytechnic Institute’, 37 Prospect Peremogy, 03056 Kiev,<country>Ukraine</country>
</aff>
<aff id="f"><label>f</label>
Laboratory of Solid State Chemistry and Mössbauer Spectroscopy, Laboratories for Inorganic Materials, Department of Chemistry and Biochemistry, Concordia University, Montréal, Québec, H3G 1M8,<country>Canada</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>setifi_zouaoui@yahoo.fr</email>
, <email>futureintentions@gmail.com</email>
</corresp>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>1</month>
<year>2016</year>
</pub-date>
<pub-date pub-type="epub"><day>01</day>
<month>1</month>
<year>2016</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>01</day>
<month>1</month>
<year>2016</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
. </pmc-comment>
<volume>72</volume>
<issue>Pt 1</issue>
<issue-id pub-id-type="publisher-id">e160100</issue-id>
<fpage>21</fpage>
<lpage>24</lpage>
<history><date date-type="received"><day>02</day>
<month>11</month>
<year>2015</year>
</date>
<date date-type="accepted"><day>03</day>
<month>12</month>
<year>2015</year>
</date>
</history>
<permissions><copyright-statement>© Bouaoud 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/S2056989015023269">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract abstract-type="toc"><p>In the title coordination polymer, [Co(C<sub>3</sub>
H<sub>3</sub>
O<sub>4</sub>
)Cl(H<sub>2</sub>
O)]<sub><italic>n</italic>
</sub>
, the sixfold coordination environment of the Co<sup>II</sup>
atom consists of two O atoms from a chelating hydrogen malonate anion (HMal<sup>−</sup>
), one O atom originating from a μ<sub>2</sub>
-bridging malonate ligand (HMal<sup>−</sup>
), one O atom from a water molecule and two μ<sub>2</sub>
-bridging Cl<sup>−</sup>
atoms, connecting neighbouring Co<sub>2</sub>
Cl<sub>4</sub>
motifs into a two-dimensional polymer extending parallel to (001). Interlayer O—H⋯O hydrogen bonds link the layers into a three-dimensional network.</p>
</abstract>
<abstract><p>The asymmetric unit of the title polymer, [Co<sub>2</sub>
(C<sub>3</sub>
H<sub>3</sub>
O<sub>4</sub>
)<sub>2</sub>
Cl<sub>2</sub>
(H<sub>2</sub>
O)<sub>2</sub>
]<sub><italic>n</italic>
</sub>
, comprises one Co<sup>II</sup>
atom, one water molecule, one singly deprotonated malonic acid molecule (HMal<sup>−</sup>
; systematic name 2-carboxyacetate) and one Cl<sup>−</sup>
anion. The Co<sup>II</sup>
atom is octahedrally coordinated by the O atom of a water molecule, by one terminally bound carboxylate O atom of an HMal<sup>−</sup>
anion and by two O atoms of a chelating HMal<sup>−</sup>
anion, as well as by two Cl<sup>−</sup>
anions. The Cl<sup>−</sup>
anions bridge two Co<sup>II</sup>
atoms, forming a centrosymmetric Co<sub>2</sub>
Cl<sub>2</sub>
core. Each malonate ligand is involved in the formation of six-membered chelate rings involving one Co<sup>II</sup>
atom of the dinuclear unit and at the same time is coordinating to another Co<sup>II</sup>
atom of a neighbouring dinuclear unit in a bridging mode. The combination of chelating and bridging coordination modes leads to the formation of a two-dimensional coordination polymer extending parallel to (001). Within a layer, O—H<sub>water</sub>
⋯Cl and O—H<sub>water</sub>
⋯O hydrogen bonds are present. Adjacent layers are linked through O—H⋯O=C hydrogen bonds involving the carboxylic acid OH and carbonyl groups. </p>
</abstract>
<kwd-group><kwd>crystal structure</kwd>
<kwd>malonate</kwd>
<kwd>cobalt</kwd>
<kwd>coordination polymer</kwd>
</kwd-group>
</article-meta>
</front>
<floats-group><fig id="fig1" position="float"><label>Figure 1</label>
<caption><p>A fragment of the title coordination polymer, showing the atom labelling. All H atoms, except those of hydroxy groups, have been omitted for clarity. Displacement ellipsoids are drawn at the 30% probability level. The intralayer O—H⋯Cl hydrogen bonds are shown as dashed lines. [Symmetry codes: (a) <inline-formula><inline-graphic xlink:href="e-72-00021-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
+ <italic>x</italic>
, <inline-formula><inline-graphic xlink:href="e-72-00021-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
− <italic>y</italic>
, 1 − <italic>z</italic>
; (b) 1 − <italic>x</italic>
, 1 − <italic>y</italic>
, 1 − <italic>z</italic>
; (c) <inline-formula><inline-graphic xlink:href="e-72-00021-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
− <italic>x</italic>
, −<inline-formula><inline-graphic xlink:href="e-72-00021-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
+ <italic>y</italic>
, <italic>z</italic>
; (d) <inline-formula><inline-graphic xlink:href="e-72-00021-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
− <italic>x</italic>
, <inline-formula><inline-graphic xlink:href="e-72-00021-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
+ <italic>y</italic>
, <italic>z</italic>
.]</p>
</caption>
<graphic xlink:href="e-72-00021-fig1"></graphic>
</fig>
<fig id="fig2" position="float"><label>Figure 2</label>
<caption><p>A view of the polymeric coordination layer in the crystal of the title compound, extending parallel to (001).</p>
</caption>
<graphic xlink:href="e-72-00021-fig2"></graphic>
</fig>
<fig id="fig3" position="float"><label>Figure 3</label>
<caption><p>A view along [010] of the crystal packing of the title compound showing the inter- and intralayer hydrogen-bonding system (dashed lines).</p>
</caption>
<graphic xlink:href="e-72-00021-fig3"></graphic>
</fig>
<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 rowspan="1" colspan="1" align="left" valign="top">O2—H1<italic>O</italic>
2⋯O5<sup>i</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.93</td>
<td rowspan="1" colspan="1" align="left" valign="top">1.94</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.689 (4)</td>
<td rowspan="1" colspan="1" align="left" valign="top">136</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">O2—H2<italic>O</italic>
2⋯Cl1<sup>ii</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.92</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.32</td>
<td rowspan="1" colspan="1" align="left" valign="top">3.135 (3)</td>
<td rowspan="1" colspan="1" align="left" valign="top">147</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">O4—H1<italic>O</italic>
4⋯O1<sup>iii</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.97</td>
<td rowspan="1" colspan="1" align="left" valign="top">1.67</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.629 (4)</td>
<td rowspan="1" colspan="1" align="left" valign="top">169</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-72-00021-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (ii) <inline-formula><inline-graphic xlink:href="e-72-00021-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iii) <inline-formula><inline-graphic xlink:href="e-72-00021-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
.</p>
</table-wrap-foot>
</table-wrap>
<table-wrap id="table2" position="float"><label>Table 2</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<sub>2</sub>
(C<sub>3</sub>
H<sub>3</sub>
O<sub>4</sub>
)<sub>2</sub>
Cl<sub>2</sub>
(H<sub>2</sub>
O)<sub>2</sub>
]</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">430.90</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">Orthorhombic, <italic>P</italic>
<italic>b</italic>
<italic>c</italic>
<italic>a</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">296</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">7.568 (5), 8.879 (5), 19.168 (5)</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">1288.0 (12)</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">3.04</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">0.20 × 0.14 × 0.07</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">Nonius KappaCCD</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, 2004<xref ref-type="bibr" rid="bb3"> ▸</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">0.632, 0.820</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">6888, 1875, 1400</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">0.055</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">0.704</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">0.046, 0.116, 1.05</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">1875</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">91</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">1.05, −1.00</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Computer programs: <italic>COLLECT</italic>
(Nonius, 2000<xref ref-type="bibr" rid="bb14"> ▸</xref>
), <italic>DENZO</italic>
/<italic>SCALEPACK</italic>
(Otwinowski & Minor, 1997<xref ref-type="bibr" rid="bb15"> ▸</xref>
), <italic>SHELXS97</italic>
and <italic>SHELXL97</italic>
(Sheldrick, 2008<xref ref-type="bibr" rid="bb19"> ▸</xref>
) and <italic>DIAMOND</italic>
(Brandenburg, 2010<xref ref-type="bibr" rid="bb2"> ▸</xref>
).</p>
</table-wrap-foot>
</table-wrap>
</floats-group>
</pmc>
</record>
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