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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Ethylenediammonium tetraaquadisulfatocadmate</title><author><name sortKey="Rekik, Walid" sort="Rekik, Walid" uniqKey="Rekik W" first="Walid" last="Rekik">Walid Rekik</name><affiliation><nlm:aff id="a">Laboratoire de l’État Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, BP 1171, 3000 Sfax,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Naili, Houcine" sort="Naili, Houcine" uniqKey="Naili H" first="Houcine" last="Naïli">Houcine Naïli</name><affiliation><nlm:aff id="a">Laboratoire de l’État Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, BP 1171, 3000 Sfax,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Mhiri, Tahar" sort="Mhiri, Tahar" uniqKey="Mhiri T" first="Tahar" last="Mhiri">Tahar Mhiri</name><affiliation><nlm:aff id="a">Laboratoire de l’État Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, BP 1171, 3000 Sfax,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Bataille, Thierry" sort="Bataille, Thierry" uniqKey="Bataille T" first="Thierry" last="Bataille">Thierry Bataille</name><affiliation><nlm:aff id="b">Laboratoire de Chimie du Solide et Inorganique Moléculaire (CNRS, UMR 6511), Université de Rennes I, Avenue du Général Leclerc, 35042 Rennes Cedex,<country>France</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">22065822</idno><idno type="pmc">3200722</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200722</idno><idno type="RBID">PMC:3200722</idno><idno type="doi">10.1107/S1600536811030005</idno><date when="2011">2011</date><idno type="wicri:Area/Pmc/Corpus">000396</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000396</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Ethylenediammonium tetraaquadisulfatocadmate</title><author><name sortKey="Rekik, Walid" sort="Rekik, Walid" uniqKey="Rekik W" first="Walid" last="Rekik">Walid Rekik</name><affiliation><nlm:aff id="a">Laboratoire de l’État Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, BP 1171, 3000 Sfax,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Naili, Houcine" sort="Naili, Houcine" uniqKey="Naili H" first="Houcine" last="Naïli">Houcine Naïli</name><affiliation><nlm:aff id="a">Laboratoire de l’État Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, BP 1171, 3000 Sfax,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Mhiri, Tahar" sort="Mhiri, Tahar" uniqKey="Mhiri T" first="Tahar" last="Mhiri">Tahar Mhiri</name><affiliation><nlm:aff id="a">Laboratoire de l’État Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, BP 1171, 3000 Sfax,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Bataille, Thierry" sort="Bataille, Thierry" uniqKey="Bataille T" first="Thierry" last="Bataille">Thierry Bataille</name><affiliation><nlm:aff id="b">Laboratoire de Chimie du Solide et Inorganique Moléculaire (CNRS, UMR 6511), Université de Rennes I, Avenue du Général Leclerc, 35042 Rennes Cedex,<country>France</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="2011">2011</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The crystal structure of the title compound, [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>][Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>], consists of [Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]<sup>2−</sup> anions that are built from octahedral Cd(H<sub>2</sub>O)<sub>4</sub>O<sub>2</sub> and SO<sub>4</sub> tetrahedral units linked by corner sharing. The ethylenediamminium cations are linked to the anions <italic>via</italic> N—H⋯O hydrogen bonds. The asymmetric unit contains one-half of the compound, the other half being related to the first by an inversion centre. The crystal structure presents alternate stacking of the inorganic and organic layers along the crystallographic <italic>b</italic> axis. The structure cohesion and stability is further assured by O(water)—H⋯O hydrogen bonds.</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="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">22065822</article-id><article-id pub-id-type="pmc">3200722</article-id><article-id pub-id-type="publisher-id">go2021</article-id><article-id pub-id-type="doi">10.1107/S1600536811030005</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536811030005</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Ethylenediammonium tetraaquadisulfatocadmate</article-title><alt-title><italic>(C<sub>2</sub>H<sub>10</sub>N<sub>2</sub>)[Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Rekik</surname><given-names>Walid</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>Naïli</surname><given-names>Houcine</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Mhiri</surname><given-names>Tahar</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Bataille</surname><given-names>Thierry</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><aff id="a"><label>a</label>Laboratoire de l’État Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, BP 1171, 3000 Sfax,<country>Tunisia</country></aff><aff id="b"><label>b</label>Laboratoire de Chimie du Solide et Inorganique Moléculaire (CNRS, UMR 6511), Université de Rennes I, Avenue du Général Leclerc, 35042 Rennes Cedex,<country>France</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>w_rekik@alinto.com</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>9</month><year>2011</year></pub-date><pub-date pub-type="epub"><day>02</day><month>8</month><year>2011</year></pub-date><pub-date pub-type="pmc-release"><day>02</day><month>8</month><year>2011</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>67</volume><issue>Pt 9</issue><issue-id pub-id-type="publisher-id">e110900</issue-id><fpage>m1176</fpage><lpage>m1177</lpage><history><date date-type="received"><day>18</day><month>7</month><year>2011</year></date><date date-type="accepted"><day>25</day><month>7</month><year>2011</year></date></history><permissions><copyright-statement>© Rekik et al. 2011</copyright-statement><copyright-year>2011</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/S1600536811030005">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>The crystal structure of the title compound, [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>][Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>], consists of [Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]<sup>2−</sup> anions that are built from octahedral Cd(H<sub>2</sub>O)<sub>4</sub>O<sub>2</sub> and SO<sub>4</sub> tetrahedral units linked by corner sharing. The ethylenediamminium cations are linked to the anions <italic>via</italic> N—H⋯O hydrogen bonds. The asymmetric unit contains one-half of the compound, the other half being related to the first by an inversion centre. The crystal structure presents alternate stacking of the inorganic and organic layers along the crystallographic <italic>b</italic> axis. The structure cohesion and stability is further assured by O(water)—H⋯O hydrogen bonds.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature</title><p>For our previous work on the synthesis, characterization and properties of mixed metal sulfates and amines, see: Rekik <italic>et al.</italic> (2005<xref ref-type="bibr" rid="bb11"> ▶</xref>, 2007<xref ref-type="bibr" rid="bb12"> ▶</xref>, 2008<xref ref-type="bibr" rid="bb13"> ▶</xref>, 2009<italic>a</italic><xref ref-type="bibr" rid="bb14"> ▶</xref>); Naïli <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb6"> ▶</xref>); Yahyaoui <italic>et al.</italic> (2007<xref ref-type="bibr" rid="bb17"> ▶</xref>). For the manganese, iron, cobalt and magnesium analogs of the title compound, see: Chaabouni <italic>et al.</italic> (1996<xref ref-type="bibr" rid="bb2"> ▶</xref>); Held (2003<xref ref-type="bibr" rid="bb4"> ▶</xref>); Rekik <italic>et al.</italic> (2008<xref ref-type="bibr" rid="bb13"> ▶</xref>, 2009<italic>b</italic><xref ref-type="bibr" rid="bb15"> ▶</xref>). For our previous work on the synthesis, characterization and properties of mixed metal sulfates and amines, see: Rekik, Naïli, Bataille & Mhiri (2006<xref ref-type="bibr" rid="bb9"> ▶</xref>); Rekik, Naïli, Bataille, Roisnel & Mhiri (2006<xref ref-type="bibr" rid="bb10"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-67-m1176-scheme1.jpg" position="float"></graphic></chem-struct></p></sec><sec sec-type="" 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>(C<sub>2</sub>H<sub>10</sub>N<sub>2</sub>)[Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 438.70</p></list-item><list-item><p>Triclinic, <inline-formula><inline-graphic xlink:href="e-67-m1176-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 6.9114 (2) Å</p></list-item><list-item><p><italic>b</italic> = 7.3056 (2) Å</p></list-item><list-item><p><italic>c</italic> = 7.3629 (1) Å</p></list-item><list-item><p>α = 74.013 (2)°</p></list-item><list-item><p>β = 71.731 (1)°</p></list-item><list-item><p>γ = 78.043 (1)°</p></list-item><list-item><p><italic>V</italic> = 336.39 (1) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 1</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 1.99 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 293 K</p></list-item><list-item><p>0.12 × 0.11 × 0.07 mm</p></list-item></list></p></sec><sec id="sec2.1.2"><title>Data collection</title><p><list list-type="simple"><list-item><p>Nonius KappaCCD diffractometer</p></list-item><list-item><p>Absorption correction: analytical (de Meulenaer & Tompa, 1965<xref ref-type="bibr" rid="bb5"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.817, <italic>T</italic><sub>max</sub> = 0.885</p></list-item><list-item><p>8732 measured reflections</p></list-item><list-item><p>4684 independent reflections</p></list-item><list-item><p>4352 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.040</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>)] = 0.030</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.070</p></list-item><list-item><p><italic>S</italic> = 1.04</p></list-item><list-item><p>4684 reflections</p></list-item><list-item><p>105 parameters</p></list-item><list-item><p>6 restraints</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> = 0.90 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −1.49 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e680"><title></title><p>Data collection: <italic>COLLECT</italic> (Nonius, 1998<xref ref-type="bibr" rid="bb7"> ▶</xref>); cell refinement: <italic>SCALEPACK</italic> (Otwinowski & Minor, 1997<xref ref-type="bibr" rid="bb8"> ▶</xref>); data reduction: <italic>DENZO</italic> (Otwinowski & Minor, 1997<xref ref-type="bibr" rid="bb8"> ▶</xref>) and <italic>SCALEPACK</italic>; program(s) used to solve structure: <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb16"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb16"> ▶</xref>); molecular graphics: <italic>DIAMOND</italic> (Brandenburg & Berndt, 1999<xref ref-type="bibr" rid="bb1"> ▶</xref>); software used to prepare material for publication: <italic>WinGX</italic> (Farrugia, 1999<xref ref-type="bibr" rid="bb3"> ▶</xref>).</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data" xlink:href="e-67-m1176-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablock(s) global, I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536811030005/go2021sup1.cif">10.1107/S1600536811030005/go2021sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-67-m1176-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-67-m1176-Isup2.hkl" position="float" xlink:type="simple"><p>Structure factors: contains datablock(s) I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536811030005/go2021Isup2.hkl">10.1107/S1600536811030005/go2021Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-67-m1176-Isup2.hkl" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material position="float" xlink:type="simple"><p>Additional supplementary materials: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsupfiles?go2021&file=go2021sup0.html&mime=text/html" xlink:type="simple"> crystallographic information</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?go2021sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?go2021&checkcif=yes" xlink:type="simple">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?go2021">GO2021</ext-link>).</p></fn></fn-group><ack><p>Grateful thanks are expressed to Dr T. Roisnel (Centre de Diffractométrie X, Université de Rennes 1) for the X-ray data collection.</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>The chemistry of organic-inorganic hybrid materials has received increasing
attention over the last few years, mainly with the idea of using amines as
templates and associating transition metals. A great interest has been shown
in some organically templated metal sulfate because of their open-framework
structure and ferroelastic and ferroelectric propreties. We note also that a
previous work of synthesis and characterization of mixed metal sulfates and
amines, leading to many important physical properties, has been realized in
our laboratory (Rekik <italic>et al.</italic>, 2005; Naïli, <italic>et al.</italic>,
2006; Rekik
<italic>et al.</italic>, 2007; Yahyaoui <italic>et al.</italic>, 2007; Rekik <italic>et
al.</italic>, 2008;
Rekik <italic>et al.</italic>, 2009<italic>a</italic>). In the course of our investigations
on new
sulfate materials having interesting properties, we report here the chemical
preparation and the structural characterization of a new ethylenediammonium
cadmium (II) teraaquadisulfato,
[NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>][Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]. The title compound is
isostructural with the manganese, iron, cobalt and magnesium related phases
(Chaabouni <italic>et al.</italic>, 1996; Held, 2003; Rekik
<italic>et al.</italic>,
2008; Rekik <italic>et al.</italic>, 2009<italic>b</italic>). As it can be seen in
figure 1, the crystal
structure shows an alternate stacking of inorganic layers of
tetraaquabis(sulfato-O)cadmium anions, [Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]<sup>2-</sup>, and
organic layers of [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>]<sup>2+</sup> cations along the
crystallographic <italic>b</italic> axis. Anions and cations are linked together through
N—H···O hydrogen bonds to form a three-dimensional network. The asymmetric
unit (Fig. 2) of the title compound contains only one cadmium atom located at
a symmetry centre, only one sulfate tetrahedron and ethylendiammonium cation
lying about inversion centre. The Cd(II) central atom is octahedrally
coordinated by one oxygen atom of sulfate group, two water molecules and the
corresponding centrosymmetrically located atoms. Each octahedron around Cd
shares two oxygen atoms with two sulfate groups to form trimeric units. These
latest are stabilized and linked <italic>via</italic> OW—H···O hydrogen bonds giving
rise to a three-dimensional inorganic framework delimiting tunnels along the
three crystallographic axes. The negative charge of the inorganic part is
compensated by ethylediammonium cations which are located on inversion centres
in the inorganic framework cavities. The structure cohesion and stability are
assured by two types of hydrogen bonds, OW—H···O and N—H···O.</p></sec><sec id="experimental"><title>Experimental </title><p>Single-crystals of the title compound were grown by slow evaporation at room
temperature of an aqueous solution of CdSO<sub>4</sub>.8(H<sub>2</sub>O)/C<sub>2</sub>H<sub>8</sub>N<sub>2</sub>/H<sub>2</sub>SO<sub>4</sub>in a ratio 1:1:1. The product was filtered off and washed with a
small amount of distilled water.</p></sec><sec id="refinement"><title>Refinement </title><p>The aqua H atoms were located in difference map and refined with O—H distance
restraints of 0.85 (2) Å and H—H distance restraints of 1.35 (2) Å. H
atoms bonded to C and N atomswere positioned geometrically and allowed to ride
on their parent atom, with C—H = 0.97 Å, N—H = 0.89 Å and
<italic>U</italic><sub>iso</sub> = 1.2<italic>U</italic><sub>eq</sub>(C, N). The 1 1 3 reflection has been
omitted, (Iobs/Ical)/sigma greater than 10.</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>Projection of the crystal structure of the title compound along the a axis, with hydrogen bonds indicated as dashed lines.</p></caption><graphic xlink:href="e-67-m1176-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>A part of the crystal structure of the title compound showing the asymmetric unit (expanded by symmetry to give complete organic cation and trimeric unit) and atom numbering. Displacement ellipsoids are drawn at the 50% probability level. Hydrogen bonds are represented by dashed lines.[Symmetry codes: (I) -x + 1, -y + 1, -z + 2; (II) -x + 2, -y + 2, -z + 1.]</p></caption><graphic xlink:href="e-67-m1176-fig2"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e247"><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">(C<sub>2</sub>H<sub>10</sub>N<sub>2</sub>)[Cd(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]</td><td rowspan="1" colspan="1"><italic>Z</italic> = 1</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 438.70</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 220</td></tr><tr><td rowspan="1" colspan="1">Triclinic, <italic>P</italic>1</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 2.166 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Hall symbol: -P 1</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> = 6.9114 (2) Å</td><td rowspan="1" colspan="1">Cell parameters from 8732 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 7.3056 (2) Å</td><td rowspan="1" colspan="1">θ = 2.9–42.2°</td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 7.3629 (1) Å</td><td rowspan="1" colspan="1">µ = 1.99 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1">α = 74.013 (2)°</td><td rowspan="1" colspan="1"><italic>T</italic> = 293 K</td></tr><tr><td rowspan="1" colspan="1">β = 71.731 (1)°</td><td rowspan="1" colspan="1">Prism, colourless</td></tr><tr><td rowspan="1" colspan="1">γ = 78.043 (1)°</td><td rowspan="1" colspan="1">0.12 × 0.11 × 0.07 mm</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 336.39 (1) Å<sup>3</sup></td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e394"><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">Nonius KappaCCD diffractometer</td><td rowspan="1" colspan="1">4684 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1">4352 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">horizontally mounted graphite crystal</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.040</td></tr><tr><td rowspan="1" colspan="1">Detector resolution: 9 pixels mm<sup>-1</sup></td><td rowspan="1" colspan="1">θ<sub>max</sub> = 42.2°, θ<sub>min</sub> = 2.9°</td></tr><tr><td rowspan="1" colspan="1">CCD rotation images, thick slices scans</td><td rowspan="1" colspan="1"><italic>h</italic> = −13→13</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: analytical (de Meulenaer & Tompa, 1965)</td><td rowspan="1" colspan="1"><italic>k</italic> = −9→13</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.817, <italic>T</italic><sub>max</sub> = 0.885</td><td rowspan="1" colspan="1"><italic>l</italic> = −9→13</td></tr><tr><td rowspan="1" colspan="1">8732 measured reflections</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e509"><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">Secondary atom site location: difference Fourier map</td></tr><tr><td rowspan="1" colspan="1">Least-squares matrix: full</td><td rowspan="1" colspan="1">Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td rowspan="1" colspan="1"><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.030</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>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.070</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0105<italic>P</italic>)<sup>2</sup> + 0.0726<italic>P</italic>] where <italic>P</italic> = (<italic>F</italic><sub>o</sub><sup>2</sup> + 2<italic>F</italic><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td rowspan="1" colspan="1"><italic>S</italic> = 1.04</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.001</td></tr><tr><td rowspan="1" colspan="1">4684 reflections</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.90 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">105 parameters</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −1.49 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">6 restraints</td><td rowspan="1" colspan="1">Extinction correction: <italic>SHELXL97</italic> (Sheldrick, 2008), Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup>λ<sup>3</sup>/sin(2θ)]<sup>-1/4</sup></td></tr><tr><td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td><td rowspan="1" colspan="1">Extinction coefficient: 0.242 (7)</td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e690"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Experimental. Data were corrected for Lorentz-polarization effects and an analytical
absorption correction (de Meulenaer & Tompa, 1965) was applied. The structure
was solved in the P -1 space group by the direct methods (Cd and S) and
subsequent difference Fourier syntheses (all other atoms), with an exception
for H atoms bonded to C and N atoms which are positioned geometrically.</td></tr><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="d1e795"><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">Cd</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">1.0000</td><td rowspan="1" colspan="1">0.01899 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">OW1</td><td rowspan="1" colspan="1">0.5857 (3)</td><td rowspan="1" colspan="1">0.24405 (19)</td><td rowspan="1" colspan="1">1.22634 (18)</td><td rowspan="1" colspan="1">0.0483 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">OW2</td><td rowspan="1" colspan="1">0.77475 (16)</td><td rowspan="1" colspan="1">0.43008 (19)</td><td rowspan="1" colspan="1">0.74717 (15)</td><td rowspan="1" colspan="1">0.0293 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">S</td><td rowspan="1" colspan="1">0.69724 (4)</td><td rowspan="1" colspan="1">0.72895 (4)</td><td rowspan="1" colspan="1">1.24802 (4)</td><td rowspan="1" colspan="1">0.01654 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.81539 (17)</td><td rowspan="1" colspan="1">0.55801 (17)</td><td rowspan="1" colspan="1">1.34097 (15)</td><td rowspan="1" colspan="1">0.02945 (19)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.49364 (16)</td><td rowspan="1" colspan="1">0.76868 (19)</td><td rowspan="1" colspan="1">1.38281 (14)</td><td rowspan="1" colspan="1">0.0302 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.81079 (17)</td><td rowspan="1" colspan="1">0.89591 (15)</td><td rowspan="1" colspan="1">1.18806 (15)</td><td rowspan="1" colspan="1">0.02517 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.66952 (18)</td><td rowspan="1" colspan="1">0.69978 (16)</td><td rowspan="1" colspan="1">1.06591 (13)</td><td rowspan="1" colspan="1">0.0285 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N</td><td rowspan="1" colspan="1">0.83624 (18)</td><td rowspan="1" colspan="1">0.99858 (18)</td><td rowspan="1" colspan="1">0.75717 (15)</td><td rowspan="1" colspan="1">0.02352 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H0A</td><td rowspan="1" colspan="1">0.7789</td><td rowspan="1" colspan="1">0.9054</td><td rowspan="1" colspan="1">0.8533</td><td rowspan="1" colspan="1">0.035*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H0B</td><td rowspan="1" colspan="1">0.7386</td><td rowspan="1" colspan="1">1.0923</td><td rowspan="1" colspan="1">0.7270</td><td rowspan="1" colspan="1">0.035*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H0C</td><td rowspan="1" colspan="1">0.9219</td><td rowspan="1" colspan="1">1.0448</td><td rowspan="1" colspan="1">0.7964</td><td rowspan="1" colspan="1">0.035*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C</td><td rowspan="1" colspan="1">0.9515 (2)</td><td rowspan="1" colspan="1">0.92081 (19)</td><td rowspan="1" colspan="1">0.58209 (17)</td><td rowspan="1" colspan="1">0.0226 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1D</td><td rowspan="1" colspan="1">0.8591</td><td rowspan="1" colspan="1">0.8685</td><td rowspan="1" colspan="1">0.5400</td><td rowspan="1" colspan="1">0.027*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1E</td><td rowspan="1" colspan="1">1.0575</td><td rowspan="1" colspan="1">0.8180</td><td rowspan="1" colspan="1">0.6145</td><td rowspan="1" colspan="1">0.027*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H21</td><td rowspan="1" colspan="1">0.765 (3)</td><td rowspan="1" colspan="1">0.456 (4)</td><td rowspan="1" colspan="1">0.633 (2)</td><td rowspan="1" colspan="1">0.037 (6)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H12</td><td rowspan="1" colspan="1">0.661 (4)</td><td rowspan="1" colspan="1">0.140 (3)</td><td rowspan="1" colspan="1">1.205 (4)</td><td rowspan="1" colspan="1">0.066 (9)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H11</td><td rowspan="1" colspan="1">0.561 (4)</td><td rowspan="1" colspan="1">0.235 (4)</td><td rowspan="1" colspan="1">1.347 (2)</td><td rowspan="1" colspan="1">0.045 (7)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H22</td><td rowspan="1" colspan="1">0.896 (3)</td><td rowspan="1" colspan="1">0.439 (4)</td><td rowspan="1" colspan="1">0.740 (3)</td><td rowspan="1" colspan="1">0.044 (6)*</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="d1e1060"><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">Cd</td><td rowspan="1" colspan="1">0.02244 (6)</td><td rowspan="1" colspan="1">0.01866 (6)</td><td rowspan="1" colspan="1">0.01811 (6)</td><td rowspan="1" colspan="1">−0.00551 (4)</td><td rowspan="1" colspan="1">−0.00646 (4)</td><td rowspan="1" colspan="1">−0.00462 (4)</td></tr><tr><td rowspan="1" colspan="1">OW1</td><td rowspan="1" colspan="1">0.0878 (12)</td><td rowspan="1" colspan="1">0.0283 (6)</td><td rowspan="1" colspan="1">0.0277 (5)</td><td rowspan="1" colspan="1">0.0176 (7)</td><td rowspan="1" colspan="1">−0.0281 (6)</td><td rowspan="1" colspan="1">−0.0090 (4)</td></tr><tr><td rowspan="1" colspan="1">OW2</td><td rowspan="1" colspan="1">0.0206 (4)</td><td rowspan="1" colspan="1">0.0431 (6)</td><td rowspan="1" colspan="1">0.0245 (4)</td><td rowspan="1" colspan="1">−0.0046 (4)</td><td rowspan="1" colspan="1">−0.0047 (3)</td><td rowspan="1" colspan="1">−0.0096 (4)</td></tr><tr><td rowspan="1" colspan="1">S</td><td rowspan="1" colspan="1">0.01696 (11)</td><td rowspan="1" colspan="1">0.01998 (12)</td><td rowspan="1" colspan="1">0.01439 (10)</td><td rowspan="1" colspan="1">−0.00478 (9)</td><td rowspan="1" colspan="1">−0.00561 (8)</td><td rowspan="1" colspan="1">−0.00337 (8)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0256 (5)</td><td rowspan="1" colspan="1">0.0265 (5)</td><td rowspan="1" colspan="1">0.0308 (4)</td><td rowspan="1" colspan="1">−0.0015 (4)</td><td rowspan="1" colspan="1">−0.0096 (4)</td><td rowspan="1" colspan="1">0.0031 (4)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.0200 (4)</td><td rowspan="1" colspan="1">0.0437 (6)</td><td rowspan="1" colspan="1">0.0221 (4)</td><td rowspan="1" colspan="1">−0.0006 (4)</td><td rowspan="1" colspan="1">−0.0016 (3)</td><td rowspan="1" colspan="1">−0.0069 (4)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.0289 (5)</td><td rowspan="1" colspan="1">0.0231 (4)</td><td rowspan="1" colspan="1">0.0292 (4)</td><td rowspan="1" colspan="1">−0.0102 (4)</td><td rowspan="1" colspan="1">−0.0118 (3)</td><td rowspan="1" colspan="1">−0.0056 (3)</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.0410 (6)</td><td rowspan="1" colspan="1">0.0350 (5)</td><td rowspan="1" colspan="1">0.0168 (3)</td><td rowspan="1" colspan="1">−0.0214 (5)</td><td rowspan="1" colspan="1">−0.0087 (3)</td><td rowspan="1" colspan="1">−0.0045 (3)</td></tr><tr><td rowspan="1" colspan="1">N</td><td rowspan="1" colspan="1">0.0244 (5)</td><td rowspan="1" colspan="1">0.0274 (5)</td><td rowspan="1" colspan="1">0.0175 (4)</td><td rowspan="1" colspan="1">−0.0054 (4)</td><td rowspan="1" colspan="1">−0.0040 (3)</td><td rowspan="1" colspan="1">−0.0036 (3)</td></tr><tr><td rowspan="1" colspan="1">C</td><td rowspan="1" colspan="1">0.0275 (5)</td><td rowspan="1" colspan="1">0.0220 (5)</td><td rowspan="1" colspan="1">0.0178 (4)</td><td rowspan="1" colspan="1">−0.0080 (4)</td><td rowspan="1" colspan="1">−0.0036 (4)</td><td rowspan="1" colspan="1">−0.0032 (4)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title><table-wrap position="anchor" id="d1e1311"><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">Cd—OW1<sup>i</sup></td><td rowspan="1" colspan="1">2.2511 (12)</td><td rowspan="1" colspan="1">S—O2</td><td rowspan="1" colspan="1">1.4708 (10)</td></tr><tr><td rowspan="1" colspan="1">Cd—OW1</td><td rowspan="1" colspan="1">2.2511 (12)</td><td rowspan="1" colspan="1">S—O3</td><td rowspan="1" colspan="1">1.4770 (10)</td></tr><tr><td rowspan="1" colspan="1">Cd—O4</td><td rowspan="1" colspan="1">2.2789 (9)</td><td rowspan="1" colspan="1">S—O4</td><td rowspan="1" colspan="1">1.4884 (8)</td></tr><tr><td rowspan="1" colspan="1">Cd—O4<sup>i</sup></td><td rowspan="1" colspan="1">2.2789 (9)</td><td rowspan="1" colspan="1">N—C</td><td rowspan="1" colspan="1">1.4803 (16)</td></tr><tr><td rowspan="1" colspan="1">Cd—OW2<sup>i</sup></td><td rowspan="1" colspan="1">2.2887 (10)</td><td rowspan="1" colspan="1">N—H0A</td><td rowspan="1" colspan="1">0.8900</td></tr><tr><td rowspan="1" colspan="1">Cd—OW2</td><td rowspan="1" colspan="1">2.2887 (10)</td><td rowspan="1" colspan="1">N—H0B</td><td rowspan="1" colspan="1">0.8900</td></tr><tr><td rowspan="1" colspan="1">OW1—H12</td><td rowspan="1" colspan="1">0.846 (16)</td><td rowspan="1" colspan="1">N—H0C</td><td rowspan="1" colspan="1">0.8900</td></tr><tr><td rowspan="1" colspan="1">OW1—H11</td><td rowspan="1" colspan="1">0.833 (15)</td><td rowspan="1" colspan="1">C—C<sup>ii</sup></td><td rowspan="1" colspan="1">1.514 (2)</td></tr><tr><td rowspan="1" colspan="1">OW2—H21</td><td rowspan="1" colspan="1">0.833 (15)</td><td rowspan="1" colspan="1">C—H1D</td><td rowspan="1" colspan="1">0.9700</td></tr><tr><td rowspan="1" colspan="1">OW2—H22</td><td rowspan="1" colspan="1">0.842 (15)</td><td rowspan="1" colspan="1">C—H1E</td><td rowspan="1" colspan="1">0.9700</td></tr><tr><td rowspan="1" colspan="1">S—O1</td><td rowspan="1" colspan="1">1.4669 (11)</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">OW1<sup>i</sup>—Cd—OW1</td><td rowspan="1" colspan="1">180.0</td><td rowspan="1" colspan="1">H21—OW2—H22</td><td rowspan="1" colspan="1">107.2 (19)</td></tr><tr><td rowspan="1" colspan="1">OW1<sup>i</sup>—Cd—O4</td><td rowspan="1" colspan="1">85.76 (5)</td><td rowspan="1" colspan="1">O1—S—O2</td><td rowspan="1" colspan="1">110.44 (7)</td></tr><tr><td rowspan="1" colspan="1">OW1—Cd—O4</td><td rowspan="1" colspan="1">94.24 (5)</td><td rowspan="1" colspan="1">O1—S—O3</td><td rowspan="1" colspan="1">110.09 (7)</td></tr><tr><td rowspan="1" colspan="1">OW1<sup>i</sup>—Cd—O4<sup>i</sup></td><td rowspan="1" colspan="1">94.24 (5)</td><td rowspan="1" colspan="1">O2—S—O3</td><td rowspan="1" colspan="1">110.47 (7)</td></tr><tr><td rowspan="1" colspan="1">OW1—Cd—O4<sup>i</sup></td><td rowspan="1" colspan="1">85.76 (5)</td><td rowspan="1" colspan="1">O1—S—O4</td><td rowspan="1" colspan="1">110.31 (7)</td></tr><tr><td rowspan="1" colspan="1">O4—Cd—O4<sup>i</sup></td><td rowspan="1" colspan="1">180.0</td><td rowspan="1" colspan="1">O2—S—O4</td><td rowspan="1" colspan="1">108.81 (6)</td></tr><tr><td rowspan="1" colspan="1">OW1<sup>i</sup>—Cd—OW2<sup>i</sup></td><td rowspan="1" colspan="1">95.02 (5)</td><td rowspan="1" colspan="1">O3—S—O4</td><td rowspan="1" colspan="1">106.63 (6)</td></tr><tr><td rowspan="1" colspan="1">OW1—Cd—OW2<sup>i</sup></td><td rowspan="1" colspan="1">84.98 (5)</td><td rowspan="1" colspan="1">S—O4—Cd</td><td rowspan="1" colspan="1">134.68 (6)</td></tr><tr><td rowspan="1" colspan="1">O4—Cd—OW2<sup>i</sup></td><td rowspan="1" colspan="1">87.96 (4)</td><td rowspan="1" colspan="1">C—N—H0A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O4<sup>i</sup>—Cd—OW2<sup>i</sup></td><td rowspan="1" colspan="1">92.04 (4)</td><td rowspan="1" colspan="1">C—N—H0B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">OW1<sup>i</sup>—Cd—OW2</td><td rowspan="1" colspan="1">84.98 (5)</td><td rowspan="1" colspan="1">H0A—N—H0B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">OW1—Cd—OW2</td><td rowspan="1" colspan="1">95.02 (5)</td><td rowspan="1" colspan="1">C—N—H0C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O4—Cd—OW2</td><td rowspan="1" colspan="1">92.04 (4)</td><td rowspan="1" colspan="1">H0A—N—H0C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O4<sup>i</sup>—Cd—OW2</td><td rowspan="1" colspan="1">87.96 (4)</td><td rowspan="1" colspan="1">H0B—N—H0C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">OW2<sup>i</sup>—Cd—OW2</td><td rowspan="1" colspan="1">180.000 (1)</td><td rowspan="1" colspan="1">N—C—C<sup>ii</sup></td><td rowspan="1" colspan="1">109.62 (13)</td></tr><tr><td rowspan="1" colspan="1">Cd—OW1—H12</td><td rowspan="1" colspan="1">127.0 (18)</td><td rowspan="1" colspan="1">N—C—H1D</td><td rowspan="1" colspan="1">109.7</td></tr><tr><td rowspan="1" colspan="1">Cd—OW1—H11</td><td rowspan="1" colspan="1">127.6 (18)</td><td rowspan="1" colspan="1">C<sup>ii</sup>—C—H1D</td><td rowspan="1" colspan="1">109.7</td></tr><tr><td rowspan="1" colspan="1">H12—OW1—H11</td><td rowspan="1" colspan="1">105 (2)</td><td rowspan="1" colspan="1">N—C—H1E</td><td rowspan="1" colspan="1">109.7</td></tr><tr><td rowspan="1" colspan="1">Cd—OW2—H21</td><td rowspan="1" colspan="1">121.2 (16)</td><td rowspan="1" colspan="1">C<sup>ii</sup>—C—H1E</td><td rowspan="1" colspan="1">109.7</td></tr><tr><td rowspan="1" colspan="1">Cd—OW2—H22</td><td rowspan="1" colspan="1">123.0 (15)</td><td rowspan="1" colspan="1">H1D—C—H1E</td><td rowspan="1" colspan="1">108.2</td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>+2; (ii) −<italic>x</italic>+2, −<italic>y</italic>+2, −<italic>z</italic>+1.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, °)</title><table-wrap position="anchor" id="d1e1688"><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">N—H0A···O4</td><td rowspan="1" colspan="1">0.89</td><td rowspan="1" colspan="1">1.93</td><td rowspan="1" colspan="1">2.8155 (15)</td><td rowspan="1" colspan="1">177.</td></tr><tr><td rowspan="1" colspan="1">N—H0B···O2<sup>iii</sup></td><td rowspan="1" colspan="1">0.89</td><td rowspan="1" colspan="1">1.99</td><td rowspan="1" colspan="1">2.8378 (16)</td><td rowspan="1" colspan="1">160.</td></tr><tr><td rowspan="1" colspan="1">N—H0C···O3<sup>iv</sup></td><td rowspan="1" colspan="1">0.89</td><td rowspan="1" colspan="1">2.03</td><td rowspan="1" colspan="1">2.8767 (15)</td><td rowspan="1" colspan="1">160.</td></tr><tr><td rowspan="1" colspan="1">OW1—H11···O2<sup>v</sup></td><td rowspan="1" colspan="1">0.83 (2)</td><td rowspan="1" colspan="1">1.90 (2)</td><td rowspan="1" colspan="1">2.7342 (15)</td><td rowspan="1" colspan="1">176 (3)</td></tr><tr><td rowspan="1" colspan="1">OW1—H12···O3<sup>vi</sup></td><td rowspan="1" colspan="1">0.85 (2)</td><td rowspan="1" colspan="1">1.89 (2)</td><td rowspan="1" colspan="1">2.7293 (17)</td><td rowspan="1" colspan="1">173 (3)</td></tr><tr><td rowspan="1" colspan="1">OW2—H21···O1<sup>vii</sup></td><td rowspan="1" colspan="1">0.83 (2)</td><td rowspan="1" colspan="1">2.01 (2)</td><td rowspan="1" colspan="1">2.8177 (14)</td><td rowspan="1" colspan="1">163 (2)</td></tr><tr><td rowspan="1" colspan="1">OW2—H22···O1<sup>viii</sup></td><td rowspan="1" colspan="1">0.84 (2)</td><td rowspan="1" colspan="1">1.89 (2)</td><td rowspan="1" colspan="1">2.7150 (15)</td><td rowspan="1" colspan="1">165 (2)</td></tr></table></table-wrap><p>Symmetry codes: (iii) −<italic>x</italic>+1, −<italic>y</italic>+2, −<italic>z</italic>+2; (iv) −<italic>x</italic>+2, −<italic>y</italic>+2, −<italic>z</italic>+2; (v) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>+3; (vi) <italic>x</italic>, <italic>y</italic>−1, <italic>z</italic>; (vii) <italic>x</italic>, <italic>y</italic>, <italic>z</italic>−1; (viii) −<italic>x</italic>+2, −<italic>y</italic>+1, −<italic>z</italic>+2.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Brandenburg, K. & Berndt, M. (1999). <italic>DIAMOND</italic> Crystal Impact GbR, Bonn, Germany.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Chaabouni, S., Kamoun, S., Daoud, A. & Jouini, T. (1996). <italic>Acta Cryst.</italic> C<bold>52</bold>, 505–506.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Farrugia, L. J. (1999). <italic>J. Appl. Cryst.</italic>
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<bold>19</bold>, 1014–1018.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Naïli, H., Rekik, W., Bataille, T. & Mhiri, T. (2006). <italic>Polyhedron</italic>, <bold>25</bold>, 3543–3554.</mixed-citation></ref><ref id="bb7"><mixed-citation publication-type="other">Nonius (1998). <italic>COLLECT</italic> Nonius BV, Delft, The Netherlands.</mixed-citation></ref><ref id="bb8"><mixed-citation publication-type="other">Otwinowski, Z. & Minor, W. (1997). <italic>Methods in Enzymology</italic>, Vol. 276, <italic>Macromolecular Crystallography</italic>, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307–326. New York: Academic Press.</mixed-citation></ref><ref id="bb9"><mixed-citation publication-type="other">Rekik, W., Naïli, H., Bataille, T. & Mhiri, T. (2006). <italic>J. Organomet. Chem.</italic>
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<bold>43</bold>, 2709–2718.</mixed-citation></ref><ref id="bb14"><mixed-citation publication-type="other">Rekik, W., Naïli, H., Mhiri, T. & Bataille, T. (2009<italic>a</italic>). <italic>Acta Cryst.</italic> E<bold>65</bold>, m1404–m1405.</mixed-citation></ref><ref id="bb15"><mixed-citation publication-type="other">Rekik, W., Naïli, H., Mhiri, T. & Bataille, T. (2009<italic>b</italic>). <italic>J. Solid State Sci.</italic>
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<bold>180</bold>, 3560–3570.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Selected bond lengths (Å)</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Cd—O<italic>W</italic>1</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.2511 (12)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Cd—O4</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.2789 (9)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Cd—O<italic>W</italic>2</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.2887 (10)</td></tr></tbody></table></table-wrap><table-wrap id="table2" position="float"><label>Table 2</label><caption><title>Hydrogen-bond geometry (Å, °)</title></caption><table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th></tr></thead><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N—H0<italic>A</italic>⋯O4</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.89</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.93</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.8155 (15)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">177</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N—H0<italic>B</italic>⋯O2<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.89</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.99</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.8378 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">160</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N—H0<italic>C</italic>⋯O3<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.89</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.03</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.8767 (15)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">160</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O<italic>W</italic>1—H11⋯O2<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.83 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.90 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.7342 (15)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">176 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O<italic>W</italic>1—H12⋯O3<sup>v</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.89 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.7293 (17)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">173 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O<italic>W</italic>2—H21⋯O1<sup>vi</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.83 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.01 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.8177 (14)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">163 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O<italic>W</italic>2—H22⋯O1<sup>vii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.84 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.89 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.7150 (15)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">165 (2)</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (ii) <inline-formula><inline-graphic xlink:href="e-67-m1176-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-67-m1176-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-67-m1176-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (v) <inline-formula><inline-graphic xlink:href="e-67-m1176-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vi) <inline-formula><inline-graphic xlink:href="e-67-m1176-efi6.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vii) <inline-formula><inline-graphic xlink:href="e-67-m1176-efi7.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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