Crystal structure of Na4Co7−xAl0.67x(As1−yPyO4)6 (x = 1.60; y = 0.116)
Identifieur interne : 000039 ( Pmc/Checkpoint ); précédent : 000038; suivant : 000040Crystal structure of Na4Co7−xAl0.67x(As1−yPyO4)6 (x = 1.60; y = 0.116)
Auteurs : Chokri Issaoui [Tunisie] ; Hammouda Chebbi [Tunisie] ; Abderrahmen Guesmi [Tunisie, Arabie saoudite]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2016.
Abstract
Tetrasodium hepta(cobalt/aluminium) hexa(arsenate/phosphate) is a new member of the isostructural family of compounds with the general formula
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DOI: 10.1107/S205698901600400X
PubMed: 27375873
PubMed Central: 4910343
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Crystal structure of Na<sub>4</sub>Co<sub>7−<italic>x</italic></sub>Al<sub>0.67<italic>x</italic></sub>(As<sub>1−<italic>y</italic></sub>P<sub><italic>y</italic></sub>O<sub>4</sub>)<sub>6</sub> (<italic>x</italic> = 1.60; <italic>y</italic> = 0.116)</title><author><name sortKey="Issaoui, Chokri" sort="Issaoui, Chokri" uniqKey="Issaoui C" first="Chokri" last="Issaoui">Chokri Issaoui</name><affiliation wicri:level="1"><nlm:aff id="a">Université de Tunis El Manar, Faculté des Sciences, Laboratoire de Matériaux, Cristallochimie et Thermodynamique Appliquée, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Chebbi, Hammouda" sort="Chebbi, Hammouda" uniqKey="Chebbi H" first="Hammouda" last="Chebbi">Hammouda Chebbi</name><affiliation wicri:level="1"><nlm:aff id="a">Université de Tunis El Manar, Faculté des Sciences, Laboratoire de Matériaux, Cristallochimie et Thermodynamique Appliquée, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation><affiliation wicri:level="1"><nlm:aff id="b">Université de Tunis, Institut Préparatoire aux Etudes d’Ingénieurs de Tunis, Rue Jawaher Lel Nehru, 1089 Montfleury, Tunis,<country>Tunisia</country></nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Guesmi, Abderrahmen" sort="Guesmi, Abderrahmen" uniqKey="Guesmi A" first="Abderrahmen" last="Guesmi">Abderrahmen Guesmi</name><affiliation wicri:level="1"><nlm:aff id="a">Université de Tunis El Manar, Faculté des Sciences, Laboratoire de Matériaux, Cristallochimie et Thermodynamique Appliquée, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea><placeName><settlement type="city">Tunis</settlement><region type="region" nuts="2">Gouvernorat de Tunis</region></placeName><orgName type="university" n="3">Université de Tunis - El Manar</orgName></affiliation><affiliation wicri:level="1"><nlm:aff id="c">Al-Baha University, Faculty of Sciences and Arts in Al Mukhwah, Al Mukhwah, Al Baha Region, Kingdom of<country>Saudi Arabia</country></nlm:aff><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">27375873</idno><idno type="pmc">4910343</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4910343</idno><idno type="RBID">PMC:4910343</idno><idno type="doi">10.1107/S205698901600400X</idno><date when="2016">2016</date><idno type="wicri:Area/Pmc/Corpus">000056</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000056</idno><idno type="wicri:Area/Pmc/Curation">000056</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000056</idno><idno type="wicri:Area/Pmc/Checkpoint">000039</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">000039</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Crystal structure of Na<sub>4</sub>Co<sub>7−<italic>x</italic></sub>Al<sub>0.67<italic>x</italic></sub>(As<sub>1−<italic>y</italic></sub>P<sub><italic>y</italic></sub>O<sub>4</sub>)<sub>6</sub> (<italic>x</italic> = 1.60; <italic>y</italic> = 0.116)</title><author><name sortKey="Issaoui, Chokri" sort="Issaoui, Chokri" uniqKey="Issaoui C" first="Chokri" last="Issaoui">Chokri Issaoui</name><affiliation wicri:level="1"><nlm:aff id="a">Université de Tunis El Manar, Faculté des Sciences, Laboratoire de Matériaux, Cristallochimie et Thermodynamique Appliquée, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Chebbi, Hammouda" sort="Chebbi, Hammouda" uniqKey="Chebbi H" first="Hammouda" last="Chebbi">Hammouda Chebbi</name><affiliation wicri:level="1"><nlm:aff id="a">Université de Tunis El Manar, Faculté des Sciences, Laboratoire de Matériaux, Cristallochimie et Thermodynamique Appliquée, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation><affiliation wicri:level="1"><nlm:aff id="b">Université de Tunis, Institut Préparatoire aux Etudes d’Ingénieurs de Tunis, Rue Jawaher Lel Nehru, 1089 Montfleury, Tunis,<country>Tunisia</country></nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Guesmi, Abderrahmen" sort="Guesmi, Abderrahmen" uniqKey="Guesmi A" first="Abderrahmen" last="Guesmi">Abderrahmen Guesmi</name><affiliation wicri:level="1"><nlm:aff id="a">Université de Tunis El Manar, Faculté des Sciences, Laboratoire de Matériaux, Cristallochimie et Thermodynamique Appliquée, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea><placeName><settlement type="city">Tunis</settlement><region type="region" nuts="2">Gouvernorat de Tunis</region></placeName><orgName type="university" n="3">Université de Tunis - El Manar</orgName></affiliation><affiliation wicri:level="1"><nlm:aff id="c">Al-Baha University, Faculty of Sciences and Arts in Al Mukhwah, Al Mukhwah, Al Baha Region, Kingdom of<country>Saudi Arabia</country></nlm:aff><country xml:lang="fr">Arabie saoudite</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>Tetrasodium hepta(cobalt/aluminium) hexa(arsenate/phosphate) is a new member of the isostructural family of compounds with the general formula <italic>A</italic><sub>4</sub><italic>M</italic><sub>7</sub>(<italic>X</italic>O<sub>4</sub>)<sub>6</sub> (<italic>A</italic>: Na, K; <italic>M</italic>: Ni, Co; <italic>X</italic>: P, As). The proposed structural model is based both on a careful investigation of the crystal data, as well as validation tools by means of bond-valence-sum (BVS) and charge-distribution (CHARDI) calculations.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr E Crystallogr Commun</journal-id><journal-id journal-id-type="iso-abbrev">Acta Crystallogr E Crystallogr Commun</journal-id><journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id><journal-title-group><journal-title>Acta Crystallographica Section E: Crystallographic Communications</journal-title></journal-title-group><issn pub-type="epub">2056-9890</issn><publisher><publisher-name>International Union of Crystallography</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">27375873</article-id><article-id pub-id-type="pmc">4910343</article-id><article-id pub-id-type="publisher-id">br2258</article-id><article-id pub-id-type="doi">10.1107/S205698901600400X</article-id><article-id pub-id-type="coden">ACSECI</article-id><article-id pub-id-type="pii">S205698901600400X</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 Na<sub>4</sub>Co<sub>7−<italic>x</italic></sub>Al<sub>0.67<italic>x</italic></sub>(As<sub>1−<italic>y</italic></sub>P<sub><italic>y</italic></sub>O<sub>4</sub>)<sub>6</sub> (<italic>x</italic> = 1.60; <italic>y</italic> = 0.116)</article-title><alt-title><italic>Na<sub>4</sub>Co<sub>5.40</sub>Al<sub>1.07</sub>(As<sub>0.883</sub>P<sub>0.116</sub>O<sub>4</sub>)<sub>6</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Issaoui</surname><given-names>Chokri</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Chebbi</surname><given-names>Hammouda</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Guesmi</surname><given-names>Abderrahmen</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="aff" rid="c">c</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><aff id="a"><label>a</label>Université de Tunis El Manar, Faculté des Sciences, Laboratoire de Matériaux, Cristallochimie et Thermodynamique Appliquée, El Manar II, 2092 Tunis,<country>Tunisia</country></aff><aff id="b"><label>b</label>Université de Tunis, Institut Préparatoire aux Etudes d’Ingénieurs de Tunis, Rue Jawaher Lel Nehru, 1089 Montfleury, Tunis,<country>Tunisia</country></aff><aff id="c"><label>c</label>Al-Baha University, Faculty of Sciences and Arts in Al Mukhwah, Al Mukhwah, Al Baha Region, Kingdom of<country>Saudi Arabia</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>abderrahmen.guesmi@ipeim.rnu.tn</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>4</month><year>2016</year></pub-date><pub-date pub-type="epub"><day>15</day><month>3</month><year>2016</year></pub-date><pub-date pub-type="pmc-release"><day>15</day><month>3</month><year>2016</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>72</volume><issue>Pt 4</issue><issue-id pub-id-type="publisher-id">e160400</issue-id><fpage>495</fpage><lpage>497</lpage><history><date date-type="received"><day>03</day><month>3</month><year>2016</year></date><date date-type="accepted"><day>09</day><month>3</month><year>2016</year></date></history><permissions><copyright-statement>© Issaoui 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/S205698901600400X">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract abstract-type="toc"><p>Tetrasodium hepta(cobalt/aluminium) hexa(arsenate/phosphate) is a new member of the isostructural family of compounds with the general formula <italic>A</italic><sub>4</sub><italic>M</italic><sub>7</sub>(<italic>X</italic>O<sub>4</sub>)<sub>6</sub> (<italic>A</italic>: Na, K; <italic>M</italic>: Ni, Co; <italic>X</italic>: P, As). The proposed structural model is based both on a careful investigation of the crystal data, as well as validation tools by means of bond-valence-sum (BVS) and charge-distribution (CHARDI) calculations.</p></abstract><abstract><p>The title compound, tetrasodium hepta(cobalt/aluminium) hexa(arsenate/phosphate), Na<sub>4</sub>Co<sub>5.40</sub>Al<sub>1.07</sub>(As<sub>0.883</sub>P<sub>0.116</sub>O<sub>4</sub>)<sub>6</sub>, was prepared by a solid-state reaction. It is a new member of the family of isostructural compounds with the general formula <italic>A</italic><sub>4</sub><italic>M</italic><sub>7</sub>(<italic>X</italic>O<sub>4</sub>)<sub>6</sub> (<italic>A</italic>: Na, K; <italic>M</italic>: Ni, Co; <italic>X</italic>: P, As) that is most similar to Na<sub>4</sub>Co<sub>5.63</sub>Al<sub>0.91</sub>(AsO<sub>4</sub>)<sub>6</sub>. The Co<sup>2+</sup> ions in the title compound are substituted by Al<sup>3+</sup> in a fully occupied octahedral site (site symmetry 2/<italic>m</italic>) and a partially occupied tetrahedral site (site symmetry 2). A third octahedral site is fully occupied by Co<sup>2+</sup> ions only. With regard to the P and As atoms, one site (site symmetry <italic>m</italic>) is simultaneously occupied by As and P, whereas in the second site there is only arsenic. The alkali cations are, as in the isostructural compounds, distributed over half-occupied crystallographic sites, with a positional disorder of one of them. The proposed structural model is based both on a careful investigation of the crystal data, as well as validation by means of bond-valence-sum (BVS) and charge-distribution (CHARDI) calculations. The correlation between the X-ray refinement and the validation results is discussed.</p></abstract><kwd-group><kwd>crystal structure</kwd><kwd>Na<sub>4</sub>Co<sub>5.40</sub>Al<sub>1.07</sub>(As<sub>0.883</sub>P<sub>0.116</sub>O<sub>4</sub>)<sub>6</sub></kwd><kwd>bond-valence sum</kwd><kwd>charge distribution</kwd></kwd-group></article-meta></front><floats-group><fig id="fig1" position="float"><label>Figure 1</label><caption><p>The EDX spectrum of the title compound. The inset shows the morphology of one crystal.</p></caption><graphic xlink:href="e-72-00495-fig1"></graphic></fig><fig id="fig2" position="float"><label>Figure 2</label><caption><p>The asymmetric unit of (I), showing the atom-labelling scheme. The full coordination polyhedra are shown, including the corresponding symmetry-related O atoms. Displacement ellipsoids are drawn at the 50% probability level. [<italic>M</italic><sub>A</sub> = Co<sub>0.189</sub>Al<sub>0.811</sub>; <italic>M</italic><sub>B</sub> = Co<sub>0.605</sub>Al<sub>0.135</sub>□<sub>0.260</sub>; <italic>M</italic><sub>C</sub> = As<sub>0.65</sub>P<sub>0.35</sub>. Symmetry codes: (i) <italic>x</italic>, −<italic>y</italic>, <italic>z</italic>; (ii) −<italic>x</italic>, <italic>y</italic>, −<italic>z</italic>; (iii) −<italic>x</italic>, −<italic>y</italic>, −<italic>z</italic>; (iv) −<inline-formula><inline-graphic xlink:href="e-72-00495-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> − <italic>x</italic>, <inline-formula><inline-graphic xlink:href="e-72-00495-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> − <italic>y</italic>, <italic>z</italic>; (v) −<inline-formula><inline-graphic xlink:href="e-72-00495-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> − <italic>x</italic>, <inline-formula><inline-graphic xlink:href="e-72-00495-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> − <italic>y</italic>, −<italic>z</italic>; (vi) −1 − <italic>x</italic>, <italic>y</italic>, −<italic>z</italic>.]</p></caption><graphic xlink:href="e-72-00495-fig2"></graphic></fig><fig id="fig3" position="float"><label>Figure 3</label><caption><p>The structure of the title compound viewed appoximately along [100], showing the tunnels and the Na<sup>+</sup> cations.</p></caption><graphic xlink:href="e-72-00495-fig3"></graphic></fig><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>BVS and CHARDI analysis of cation polyhedra in the title compound (the structure described as being built of cation-centred polyhedra)</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">Cation</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>q</italic>(<italic>i</italic>)·sof<italic>i</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>Vi</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>Qi</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">CN<italic>i</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">ECoN<italic>i</italic></th></tr></thead><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>M</italic><sub>A</sub></td><td rowspan="1" colspan="1" align="left" valign="top">2.81</td><td rowspan="1" colspan="1" align="left" valign="top">2.97</td><td rowspan="1" colspan="1" align="left" valign="top">2.91</td><td rowspan="1" colspan="1" align="left" valign="top">6</td><td rowspan="1" colspan="1" align="left" valign="top">5.92</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>M</italic><sub>B</sub></td><td rowspan="1" colspan="1" align="left" valign="top">1.61</td><td rowspan="1" colspan="1" align="left" valign="top">1.31</td><td rowspan="1" colspan="1" align="left" valign="top">1.58</td><td rowspan="1" colspan="1" align="left" valign="top">4</td><td rowspan="1" colspan="1" align="left" valign="top">3.95</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Co3</td><td rowspan="1" colspan="1" align="left" valign="top">2.00</td><td rowspan="1" colspan="1" align="left" valign="top">2.05</td><td rowspan="1" colspan="1" align="left" valign="top">1.99</td><td rowspan="1" colspan="1" align="left" valign="top">6</td><td rowspan="1" colspan="1" align="left" valign="top">5.88</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>M</italic><sub>C</sub></td><td rowspan="1" colspan="1" align="left" valign="top">5.00</td><td rowspan="1" colspan="1" align="left" valign="top">5.21</td><td rowspan="1" colspan="1" align="left" valign="top">5.00</td><td rowspan="1" colspan="1" align="left" valign="top">4</td><td rowspan="1" colspan="1" align="left" valign="top">3.97</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">As2</td><td rowspan="1" colspan="1" align="left" valign="top">5.00</td><td rowspan="1" colspan="1" align="left" valign="top">5</td><td rowspan="1" colspan="1" align="left" valign="top">5.09</td><td rowspan="1" colspan="1" align="left" valign="top">4</td><td rowspan="1" colspan="1" align="left" valign="top">3.98</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Na1</td><td rowspan="1" colspan="1" align="left" valign="top">0.50</td><td rowspan="1" colspan="1" align="left" valign="top">0.51</td><td rowspan="1" colspan="1" align="left" valign="top">0.49</td><td rowspan="1" colspan="1" align="left" valign="top">5</td><td rowspan="1" colspan="1" align="left" valign="top">4.53</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Na2</td><td rowspan="1" colspan="1" align="left" valign="top">0.50</td><td rowspan="1" colspan="1" align="left" valign="top">0.52</td><td rowspan="1" colspan="1" align="left" valign="top">0.49</td><td rowspan="1" colspan="1" align="left" valign="top">7</td><td rowspan="1" colspan="1" align="left" valign="top">6.18</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Na31</td><td rowspan="1" colspan="1" align="left" valign="top">0.23</td><td rowspan="1" colspan="1" align="left" valign="top">0.23</td><td rowspan="1" colspan="1" align="left" valign="top">0.23</td><td rowspan="1" colspan="1" align="left" valign="top">7</td><td rowspan="1" colspan="1" align="left" valign="top">6.06</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Na32</td><td rowspan="1" colspan="1" align="left" valign="top">0.27</td><td rowspan="1" colspan="1" align="left" valign="top">0.28</td><td rowspan="1" colspan="1" align="left" valign="top">0.27</td><td rowspan="1" colspan="1" align="left" valign="top">6</td><td rowspan="1" colspan="1" align="left" valign="top">5.31</td></tr></tbody></table><table-wrap-foot><p>Notes: <italic>M</italic><sub>A</sub> = Co<sub>0.189</sub>Al<sub>0.811</sub>; <italic>M</italic><sub>B</sub> = Co<sub>0.605</sub>Al<sub>0.135</sub>□<sub>0.260</sub>; <italic>M</italic><sub>c</sub> = As<sub>0.65</sub>P<sub>0.35</sub>; <italic>q</italic> is the formal oxidation number; sof is the site-occupation factor; MAPD = 1% [the mean absolute percentage deviation MAPD measures the agreement between <italic>q</italic> and <italic>Q</italic>; for more information, see Nespolo (2016<xref ref-type="bibr" rid="bb18"> ▸</xref>)].</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">Na<sub>4</sub>Co<sub>5.40</sub>Al<sub>1.07</sub>(As<sub>0.883</sub>P<sub>0.116</sub>O<sub>4</sub>)<sub>6</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">1242.08</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>m</italic></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Temperature (K)</td><td rowspan="1" colspan="1" align="left" valign="top">293</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>a</italic>, <italic>b</italic>, <italic>c</italic> (Å)</td><td rowspan="1" colspan="1" align="left" valign="top">10.5797 (2), 14.5528 (3), 6.6441 (3)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">β (°)</td><td rowspan="1" colspan="1" align="left" valign="top">105.608 (9)</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">985.23 (7)</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">2</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">13.60</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">0.30 × 0.20 × 0.20</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">Enraf–Nonius CAD-4</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Absorption correction</td><td rowspan="1" colspan="1" align="left" valign="top">ψ scan (North <italic>et al.</italic>, 1968<xref ref-type="bibr" rid="bb19"> ▸</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">0.055, 0.140</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">2409, 1124, 894</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">0.027</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">0.638</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">0.030, 0.083, 1.07</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">1124</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">117</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">No. of restraints</td><td rowspan="1" colspan="1" align="left" valign="top">2</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">0.81, −0.85</td></tr></tbody></table><table-wrap-foot><p>Computer programs: <italic>CAD-4 EXPRESS</italic> (Duisenberg, 1992<xref ref-type="bibr" rid="bb7"> ▸</xref>; Macíček & Yordanov, 1992<xref ref-type="bibr" rid="bb13"> ▸</xref>), <italic>XCAD4</italic> (Harms & Wocadlo, 1995<xref ref-type="bibr" rid="bb10"> ▸</xref>), <italic>SHELXS97</italic> and <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb20"> ▸</xref>), <italic>DIAMOND</italic> (Brandenburg, 2006<xref ref-type="bibr" rid="bb4"> ▸</xref>), <italic>WinGX</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb9"> ▸</xref>) and <italic>publCIF</italic> (Westrip, 2010<xref ref-type="bibr" rid="bb21"> ▸</xref>).</p></table-wrap-foot></table-wrap></floats-group></pmc><affiliations><list><country><li>Arabie saoudite</li><li>Tunisie</li></country><region><li>Gouvernorat de Tunis</li></region><settlement><li>Tunis</li></settlement><orgName><li>Université de Tunis - El Manar</li></orgName></list><tree><country name="Tunisie"><noRegion><name sortKey="Issaoui, Chokri" sort="Issaoui, Chokri" uniqKey="Issaoui C" first="Chokri" last="Issaoui">Chokri Issaoui</name></noRegion><name sortKey="Chebbi, Hammouda" sort="Chebbi, Hammouda" uniqKey="Chebbi H" first="Hammouda" last="Chebbi">Hammouda Chebbi</name><name sortKey="Chebbi, Hammouda" sort="Chebbi, Hammouda" uniqKey="Chebbi H" first="Hammouda" last="Chebbi">Hammouda Chebbi</name><name sortKey="Guesmi, Abderrahmen" sort="Guesmi, Abderrahmen" uniqKey="Guesmi A" first="Abderrahmen" last="Guesmi">Abderrahmen Guesmi</name></country><country name="Arabie saoudite"><noRegion><name sortKey="Guesmi, Abderrahmen" sort="Guesmi, Abderrahmen" uniqKey="Guesmi A" first="Abderrahmen" last="Guesmi">Abderrahmen Guesmi</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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