The alluaudite-type crystal structures of Na2(Fe/Co)2Co(VO4)3 and Ag2(Fe/Co)2Co(VO4)3
Identifieur interne : 000349 ( Pmc/Curation ); précédent : 000348; suivant : 000350The alluaudite-type crystal structures of Na2(Fe/Co)2Co(VO4)3 and Ag2(Fe/Co)2Co(VO4)3
Auteurs : Mohammed Hadouchi [Maroc] ; Abderrazzak Assani [Maroc] ; Mohamed Saadi [Maroc] ; Lahcen El Ammari [Maroc]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2016.
Abstract
The transition metal orthovanadates Na2(Fe/Co)2Co(VO4)3 and Ag2(Fe/Co)2Co(VO4)3 are isotypic and crystallize in an alluaudite-type structure.
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DOI: 10.1107/S2056989016009981
PubMed: 27555954
PubMed Central: 4992929
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">The alluaudite-type crystal structures of Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> and Ag<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub></title><author><name sortKey="Hadouchi, Mohammed" sort="Hadouchi, Mohammed" uniqKey="Hadouchi M" first="Mohammed" last="Hadouchi">Mohammed Hadouchi</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Assani, Abderrazzak" sort="Assani, Abderrazzak" uniqKey="Assani A" first="Abderrazzak" last="Assani">Abderrazzak Assani</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Saadi, Mohamed" sort="Saadi, Mohamed" uniqKey="Saadi M" first="Mohamed" last="Saadi">Mohamed Saadi</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="El Ammari, Lahcen" sort="El Ammari, Lahcen" uniqKey="El Ammari L" first="Lahcen" last="El Ammari">Lahcen El Ammari</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">27555954</idno><idno type="pmc">4992929</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992929</idno><idno type="RBID">PMC:4992929</idno><idno type="doi">10.1107/S2056989016009981</idno><date when="2016">2016</date><idno type="wicri:Area/Pmc/Corpus">000350</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000350</idno><idno type="wicri:Area/Pmc/Curation">000349</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000349</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">The alluaudite-type crystal structures of Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> and Ag<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub></title><author><name sortKey="Hadouchi, Mohammed" sort="Hadouchi, Mohammed" uniqKey="Hadouchi M" first="Mohammed" last="Hadouchi">Mohammed Hadouchi</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Assani, Abderrazzak" sort="Assani, Abderrazzak" uniqKey="Assani A" first="Abderrazzak" last="Assani">Abderrazzak Assani</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Saadi, Mohamed" sort="Saadi, Mohamed" uniqKey="Saadi M" first="Mohamed" last="Saadi">Mohamed Saadi</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="El Ammari, Lahcen" sort="El Ammari, Lahcen" uniqKey="El Ammari L" first="Lahcen" last="El Ammari">Lahcen El Ammari</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></analytic><series><title level="j">Acta Crystallographica Section E: Crystallographic Communications</title><idno type="eISSN">2056-9890</idno><imprint><date when="2016">2016</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The transition metal orthovanadates Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> and Ag<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> are isotypic and crystallize in an alluaudite-type structure.</p></div></front><back><div1 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<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">27555954</article-id><article-id pub-id-type="pmc">4992929</article-id><article-id pub-id-type="publisher-id">wm5292</article-id><article-id pub-id-type="doi">10.1107/S2056989016009981</article-id><article-id pub-id-type="coden">ACSECI</article-id><article-id pub-id-type="pii">S2056989016009981</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Communications</subject></subj-group></article-categories><title-group><article-title>The alluaudite-type crystal structures of Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> and Ag<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub></article-title><alt-title><italic>Na<sub>2</sub>(Co<sub>0.5</sub>Fe<sub>0.5</sub>)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> and Ag<sub>1.97</sub>(Co<sub>0.49</sub>Fe<sub>0.51</sub>)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Hadouchi</surname><given-names>Mohammed</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>Assani</surname><given-names>Abderrazzak</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Saadi</surname><given-names>Mohamed</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>El Ammari</surname><given-names>Lahcen</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><aff id="a"><label>a</label>Laboratoire de Chimie du Solide Appliquée, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>mhadouchi@yahoo.com</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>7</month><year>2016</year></pub-date><pub-date pub-type="epub"><day>24</day><month>6</month><year>2016</year></pub-date><pub-date pub-type="pmc-release"><day>24</day><month>6</month><year>2016</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>72</volume><issue>Pt 7</issue><issue-id pub-id-type="publisher-id">e160700</issue-id><fpage>1017</fpage><lpage>1020</lpage><history><date date-type="received"><day>07</day><month>5</month><year>2016</year></date><date date-type="accepted"><day>19</day><month>6</month><year>2016</year></date></history><permissions><copyright-statement>© Hadouchi 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/S2056989016009981">A full version of this
article is available from Crystallography Journals Online.</self-uri><abstract abstract-type="toc"><p>The transition metal orthovanadates Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> and Ag<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> are isotypic and crystallize in an alluaudite-type structure.</p></abstract><abstract><p>Single crystals of the title compounds, disodium di(cobalt/iron) cobalt tris(orthovanadate), Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub>, and disilver di(cobalt/iron) cobalt tris(orthovanadate), Ag<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub>, were grown from a melt consisting of stoichiometric mixtures of three metallic cation precursors and vanadium pentoxide. The difficulty to distinguish between cobalt and iron by using X-ray diffraction alone forced us to explore several models, assuming an oxidation state of +II for Co and +III for Fe and a partial cationic disorder in the Wyckoff site 8<italic>f</italic> containing a mixture of Co and Fe with a statistical distribution for the Na compound and an occupancy ratio of 0.4875:0.5125 (Co:Fe) for the Ag compound. The alluaudite-type structure is made up from [10-1] chains of [(Co,Fe)<sub>2</sub>O<sub>10</sub>] double octahedra linked by highly distorted [CoO<sub>6</sub>] octahedra <italic>via</italic> a common edge. The chains are linked through VO<sub>4</sub> tetrahedra, forming polyhedral sheets perpendicular to [010]. The stacking of the sheets defines two types of channels parallel to [001] where the Na<sup>+</sup> cations (both with full occupancy) or Ag<sup>+</sup> cations (one with occupancy 0.97) are located.</p></abstract><kwd-group><kwd>crystal structure</kwd><kwd>transition metal vanadates</kwd><kwd>solid-state reaction synthesis</kwd><kwd>alluaudite-like structure</kwd></kwd-group></article-meta></front><floats-group><fig id="fig1" position="float"><label>Figure 1</label><caption><p>The principal building units in the structure of Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub>. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) <italic>x</italic>, −<italic>y</italic> + 1, <italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic> + 2; (iii) <italic>x</italic>, <italic>y</italic>, <italic>z</italic> + 1; (iv) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic> + 1; (v) −<italic>x</italic> + 1, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vi) <italic>x</italic>, <italic>y</italic>, <italic>z</italic> − 1; (vii) −<italic>x</italic> + 1, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (viii) <italic>x</italic> − <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, <italic>z</italic> − <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ix) −<italic>x</italic> + 1, −<italic>y</italic> + 1, −<italic>z</italic> + 1; (<italic>x</italic>) <italic>x</italic>, −<italic>y</italic> + 1, <italic>z</italic> − <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (xi) −<italic>x</italic> + 2, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (xii) −<italic>x</italic> + 2, −<italic>y</italic> + 1, −<italic>z</italic> + 1.]</p></caption><graphic xlink:href="e-72-01017-fig1"></graphic></fig><fig id="fig2" position="float"><label>Figure 2</label><caption><p>The principal building units in the structure of Ag<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub>. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) <italic>x</italic>, −<italic>y</italic> + 1, <italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic> + 2; (iii) <italic>x</italic>, <italic>y</italic>, <italic>z</italic> + 1; (iv) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic> + 1; (v) −<italic>x</italic> + 1, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vi) <italic>x</italic>, <italic>y</italic>, <italic>z</italic> − 1; (vii) −<italic>x</italic> + 1, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (viii) <italic>x</italic> − <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, <italic>z</italic> − <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ix) −<italic>x</italic> + 1, −<italic>y</italic> + 1, −<italic>z</italic> + 1; (<italic>x</italic>) <italic>x</italic>, −<italic>y</italic> + 1, <italic>z</italic> − <inline-formula><inline-graphic xlink:href="e-72-01017-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (xi) −<italic>x</italic> + 2, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-72-01017-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (xii) −<italic>x</italic> + 2, −<italic>y</italic> + 1, −<italic>z</italic> + 1.]</p></caption><graphic xlink:href="e-72-01017-fig2"></graphic></fig><fig id="fig3" position="float"><label>Figure 3</label><caption><p>Edge-sharing octahedra forming an infinite zigzag chain running along [10<inline-formula><inline-graphic xlink:href="e-72-01017-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>]. Data from Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub>.</p></caption><graphic xlink:href="e-72-01017-fig3"></graphic></fig><fig id="fig4" position="float"><label>Figure 4</label><caption><p>A sheet perpendicular to [010], resulting from the connection of individual chains <italic>via</italic> VO<sub>4</sub> tetrahedra. Data from Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub>.</p></caption><graphic xlink:href="e-72-01017-fig4"></graphic></fig><fig id="fig5" position="float"><label>Figure 5</label><caption><p>Polyhedral representation of Na<sub>2</sub>(Fe/Co)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub> showing sodium cations in the channels extending along [001].</p></caption><graphic xlink:href="e-72-01017-fig5"></graphic></fig><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Experimental details</title></caption><table frame="hsides" rules="groups"><thead valign="top"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top"> </th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">(I)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">(II)</th></tr></thead><tbody valign="top"><tr><td rowspan="1" colspan="3" 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">Na<sub>2</sub>(Co<sub>0.5</sub>Fe<sub>0.5</sub>)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</sub></td><td rowspan="1" colspan="1" align="left" valign="top">Ag<sub>1.97</sub>(Co<sub>0.49</sub>Fe<sub>0.51</sub>)<sub>2</sub>Co(VO<sub>4</sub>)<sub>3</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">564.51</td><td rowspan="1" colspan="1" align="left" valign="top">730.96</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Crystal system, space group</td><td rowspan="1" colspan="1" align="left" valign="top">Monoclinic, <italic>C</italic>2/<italic>c</italic></td><td rowspan="1" colspan="1" align="left" valign="top">Monoclinic, <italic>C</italic>2/<italic>c</italic></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Temperature (K)</td><td rowspan="1" colspan="1" align="left" valign="top">296</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">11.7258 (2), 12.7819 (2), 6.8264 (1)</td><td rowspan="1" colspan="1" align="left" valign="top">11.7846 (4), 12.8314 (4), 6.8064 (2)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">β (°)</td><td rowspan="1" colspan="1" align="left" valign="top">111.069 (1)</td><td rowspan="1" colspan="1" align="left" valign="top">111.001 (1)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>V</italic> (Å<sup>3</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">954.73 (3)</td><td rowspan="1" colspan="1" align="left" valign="top">960.85 (5)</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><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><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">7.85</td><td rowspan="1" colspan="1" align="left" valign="top">11.60</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">0.32 × 0.25 × 0.19</td><td rowspan="1" colspan="1" align="left" valign="top">0.34 × 0.22 × 0.17</td></tr><tr><td rowspan="1" colspan="3" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="3" align="left" valign="top">Data collection</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Diffractometer</td><td rowspan="1" colspan="1" align="left" valign="top">Bruker X8 APEX</td><td rowspan="1" colspan="1" align="left" valign="top">Bruker X8 APEX</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Absorption correction</td><td rowspan="1" colspan="1" align="left" valign="top">Multi-scan (<italic>SADABS</italic>; Bruker, 2009<xref ref-type="bibr" rid="bb6"> ▸</xref>)</td><td rowspan="1" colspan="1" align="left" valign="top">Multi-scan (<italic>SADABS</italic>; Bruker, 2009<xref ref-type="bibr" rid="bb6"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>T</italic><sub>min</sub>, <italic>T</italic><sub>max</sub></td><td rowspan="1" colspan="1" align="left" valign="top">0.572, 0.747</td><td rowspan="1" colspan="1" align="left" valign="top">0.439, 0.747</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">17675, 2094, 1893</td><td rowspan="1" colspan="1" align="left" valign="top">15366, 2113, 1987</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">0.047</td><td rowspan="1" colspan="1" align="left" valign="top">0.039</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">0.806</td><td rowspan="1" colspan="1" align="left" valign="top">0.806</td></tr><tr><td rowspan="1" colspan="3" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="3" 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">0.022, 0.054, 1.10</td><td rowspan="1" colspan="1" align="left" valign="top">0.018, 0.041, 1.14</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">2094</td><td rowspan="1" colspan="1" align="left" valign="top">2113</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">95</td><td rowspan="1" colspan="1" align="left" valign="top">104</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Δρ<sub>max</sub>, Δρ<sub>min</sub> (e Å<sup>−3</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.88, −1.00</td><td rowspan="1" colspan="1" align="left" valign="top">0.80, −1.66</td></tr></tbody></table><table-wrap-foot><p>Computer programs: <italic>APEX2</italic> and <italic>SAINT</italic> (Bruker, 2009<xref ref-type="bibr" rid="bb6"> ▸</xref>), <italic>SHELXT2014</italic> (Sheldrick, 2015<italic>a</italic><xref ref-type="bibr" rid="bb16"> ▸</xref>), <italic>SHELXL2014</italic> (Sheldrick, 2015<italic>b</italic><xref ref-type="bibr" rid="bb17"> ▸</xref>), <italic>ORTEP-3 for Windows</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb9"> ▸</xref>), <italic>DIAMOND</italic> (Brandenburg, 2006<xref ref-type="bibr" rid="bb4"> ▸</xref>) and <italic>publCIF</italic> (Westrip, 2010<xref ref-type="bibr" rid="bb20"> ▸</xref>).</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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