Crystal structure of disodium dicobalt(II) iron(III) tris(orthophosphate) with an alluaudite-like structure
Identifieur interne : 000051 ( Pmc/Curation ); précédent : 000050; suivant : 000052Crystal structure of disodium dicobalt(II) iron(III) tris(orthophosphate) with an alluaudite-like structure
Auteurs : Adam Bouraima [Maroc, Gabon] ; Abderrazzak Assani [Maroc] ; Mohamed Saadi [Maroc] ; Thomas Makani [Gabon] ; Lahcen El Ammari [Maroc]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2015.
Abstract
The transition metal orthophosphates Na2
Url:
DOI: 10.1107/S2056989015007926
PubMed: 25995879
PubMed Central: 4420128
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Crystal structure of disodium dicobalt(II) iron(III) tris(orthophosphate) with an alluaudite-like structure</title><author><name sortKey="Bouraima, Adam" sort="Bouraima, Adam" uniqKey="Bouraima A" first="Adam" last="Bouraima">Adam Bouraima</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V, 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><affiliation wicri:level="1"><nlm:aff id="b">Département de chimie, Faculté des Sciences, Université des Sciences et Techniques de Masuku, BP 943, Franceville,<country>Gabon</country></nlm:aff><country xml:lang="fr">Gabon</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, Faculté des Sciences, Université Mohammed V, 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, Faculté des Sciences, Université Mohammed V, 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="Makani, Thomas" sort="Makani, Thomas" uniqKey="Makani T" first="Thomas" last="Makani">Thomas Makani</name><affiliation wicri:level="1"><nlm:aff id="b">Département de chimie, Faculté des Sciences, Université des Sciences et Techniques de Masuku, BP 943, Franceville,<country>Gabon</country></nlm:aff><country xml:lang="fr">Gabon</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, Faculté des Sciences, Université Mohammed V, 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">25995879</idno><idno type="pmc">4420128</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420128</idno><idno type="RBID">PMC:4420128</idno><idno type="doi">10.1107/S2056989015007926</idno><date when="2015">2015</date><idno type="wicri:Area/Pmc/Corpus">000051</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000051</idno><idno type="wicri:Area/Pmc/Curation">000051</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000051</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Crystal structure of disodium dicobalt(II) iron(III) tris(orthophosphate) with an alluaudite-like structure</title><author><name sortKey="Bouraima, Adam" sort="Bouraima, Adam" uniqKey="Bouraima A" first="Adam" last="Bouraima">Adam Bouraima</name><affiliation wicri:level="1"><nlm:aff id="a">Laboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V, 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><affiliation wicri:level="1"><nlm:aff id="b">Département de chimie, Faculté des Sciences, Université des Sciences et Techniques de Masuku, BP 943, Franceville,<country>Gabon</country></nlm:aff><country xml:lang="fr">Gabon</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, Faculté des Sciences, Université Mohammed V, 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, Faculté des Sciences, Université Mohammed V, 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="Makani, Thomas" sort="Makani, Thomas" uniqKey="Makani T" first="Thomas" last="Makani">Thomas Makani</name><affiliation wicri:level="1"><nlm:aff id="b">Département de chimie, Faculté des Sciences, Université des Sciences et Techniques de Masuku, BP 943, Franceville,<country>Gabon</country></nlm:aff><country xml:lang="fr">Gabon</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, Faculté des Sciences, Université Mohammed V, 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="2015">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The transition metal orthophosphates Na<sub>2</sub><italic>M</italic><sub>2</sub>Fe(PO<sub>4</sub>)<sub>3</sub> (<italic>M</italic> = Co, Ni) crystallize in an alluaudite-type structure. The chains characterizing the alluaudite structure are then built up from [<italic>M</italic><sub>2</sub>O<sub>10</sub>] units alternating with [FeO<sub>6</sub>] octahedra.</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 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">25995879</article-id><article-id pub-id-type="pmc">4420128</article-id><article-id pub-id-type="publisher-id">br2248</article-id><article-id pub-id-type="doi">10.1107/S2056989015007926</article-id><article-id pub-id-type="coden">ACSECI</article-id><article-id pub-id-type="pii">S2056989015007926</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 disodium dicobalt(II) iron(III) tris(orthophosphate) with an alluaudite-like structure</article-title><alt-title><italic>Na<sub>2</sub>Co<sub>2</sub>Fe(PO<sub>4</sub>)<sub>3</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Bouraima</surname><given-names>Adam</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="aff" rid="b">b</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><contrib contrib-type="author"><name><surname>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>Makani</surname><given-names>Thomas</given-names></name><xref ref-type="aff" rid="b">b</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, Faculté des Sciences, Université Mohammed V, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></aff><aff id="b"><label>b</label>Département de chimie, Faculté des Sciences, Université des Sciences et Techniques de Masuku, BP 943, Franceville,<country>Gabon</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>adam_bouraima@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>5</month><year>2015</year></pub-date><pub-date pub-type="epub"><day>25</day><month>4</month><year>2015</year></pub-date><pub-date pub-type="pmc-release"><day>25</day><month>4</month><year>2015</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>71</volume><issue>Pt 5</issue><issue-id pub-id-type="publisher-id">e150500</issue-id><fpage>558</fpage><lpage>560</lpage><history><date date-type="received"><day>04</day><month>4</month><year>2015</year></date><date date-type="accepted"><day>21</day><month>4</month><year>2015</year></date></history><permissions><copyright-statement>© Bouraima et al. 2015</copyright-statement><copyright-year>2015</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/S2056989015007926">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract abstract-type="toc"><p>The transition metal orthophosphates Na<sub>2</sub><italic>M</italic><sub>2</sub>Fe(PO<sub>4</sub>)<sub>3</sub> (<italic>M</italic> = Co, Ni) crystallize in an alluaudite-type structure. The chains characterizing the alluaudite structure are then built up from [<italic>M</italic><sub>2</sub>O<sub>10</sub>] units alternating with [FeO<sub>6</sub>] octahedra.</p></abstract><abstract><p>The title compound, Na<sub>2</sub>Co<sub>2</sub>Fe(PO<sub>4</sub>)<sub>3</sub>, was synthesized by a solid-state reaction. This new stoichiometric phase crystallizes in an alluaudite-like structure. In this structure, all atoms are in general positions except for four atoms which are located at the special positions of the <italic>C</italic>2/<italic>c</italic> space group. One Co atom, one P and one Na atom are all located on Wyckoff position 4<italic>e</italic> (2), while the second Na atom is located on an inversion centre 4<italic>a</italic> (-1). The other Co and Fe atoms occupy a general position with a statistical distribution. The open framework results from [(Co,Fe)<sub>2</sub>O<sub>10</sub>] units of edge-sharing [(Co,Fe)O<sub>6</sub>] octahedra, which alternate with [CoO<sub>6</sub>] octahedra that form infinite chains running along the [10-1] direction. These chains are linked together through PO<sub>4</sub> tetrahedra by the sharing of vertices so as to build layers perpendicular to [010]. The three-dimensional framework is accomplished by the stacking of these layers, leading to the formation of two types of tunnels parallel to [010] in which the Na<sup>+</sup> cations are located, each cation being surrounded by eight O atoms.</p></abstract><kwd-group><kwd>crystal structure</kwd><kwd>transition metal phosphates</kwd><kwd>solid-state reaction synthesis</kwd><kwd>Na<sub>2</sub>Co<sub>2</sub>Fe(PO<sub>4</sub>)<sub>3</sub></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 the title compound. Displacement ellipsoids are drawn at the 50% probability level. Symmetry codes: (i) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, <italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic> + 1; (iii) −<italic>x</italic> + 1, −<italic>y</italic> + 1, −<italic>z</italic>; (iv) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic>; (v) −<italic>x</italic> + 1, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vi) <italic>x</italic> − <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, <italic>z</italic> − <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vii) <italic>x</italic>, −<italic>y</italic> + 1, <italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (viii) <italic>x</italic>, −<italic>y</italic> + 1, <italic>z</italic> − <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ix) −<italic>x</italic> + 2, <italic>y</italic>, −<italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (x) −<italic>x</italic> + 2, −<italic>y</italic> + 1, −<italic>z</italic> + 1; (xi) <italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, <italic>z</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (xii) −<italic>x</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>y</italic> + <inline-formula><inline-graphic xlink:href="e-71-00558-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, −<italic>z</italic> + 1.</p></caption><graphic xlink:href="e-71-00558-fig1"></graphic></fig><fig id="fig2" position="float"><label>Figure 2</label><caption><p>A layer perpendicular to the <italic>b</italic> axis, resulting from the chains connected <italic>via</italic> the vertices of the PO<sub>4</sub> tetrahedra.</p></caption><graphic xlink:href="e-71-00558-fig2"></graphic></fig><fig id="fig3" position="float"><label>Figure 3</label><caption><p>Polyhedral representation of Na<sub>2</sub>Co<sub>2</sub>Fe(PO<sub>4</sub>)<sub>3</sub> showing the tunnels running along the [001] direction.</p></caption><graphic xlink:href="e-71-00558-fig3"></graphic></fig><table-wrap id="table1" position="float"><label>Table 1</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>2</sub>Co<sub>2</sub>Fe(PO<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">504.60</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></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Temperature (K)</td><td rowspan="1" colspan="1" align="left" valign="top">296</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>a</italic>, <italic>b</italic>, <italic>c</italic> ()</td><td rowspan="1" colspan="1" align="left" valign="top">11.7106(6), 12.4083(7), 6.4285(3)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> ()</td><td rowspan="1" colspan="1" align="left" valign="top">113.959(2)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>V</italic> (<sup>3</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">853.63(8)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>Z</italic></td><td rowspan="1" colspan="1" align="left" valign="top">4</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Radiation type</td><td rowspan="1" colspan="1" align="left" valign="top">Mo <italic>K</italic></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> (mm<sup>1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">6.26</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">0.31 0.25 0.19</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">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="bb5"> ▸</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">0.504, 0.748</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">No. of measured, independent and observed [<italic>I</italic> > 2(<italic>I</italic>)] reflections</td><td rowspan="1" colspan="1" align="left" valign="top">15289, 1882, 1807</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">0.030</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">(sin /)<sub>max</sub> (<sup>1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.806</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> > 2(<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">0.016, 0.046, 1.10</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">1879</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></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><sub>max</sub>, <sub>min</sub> (e <sup>3</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.70, 0.92</td></tr></tbody></table><table-wrap-foot><p>Computer programs: <italic>APEX2</italic> and <italic>SAINT</italic> (Bruker, 2009<xref ref-type="bibr" rid="bb5"> ▸</xref>), <italic>SHELXS97</italic> and <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb12"> ▸</xref>), <italic>ORTEP-3 for Windows</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb8"> ▸</xref>), <italic>DIAMOND</italic> (Brandenburg, 2006<xref ref-type="bibr" rid="bb3"> ▸</xref>) and <italic>publCIF</italic> (Westrip, 2010<xref ref-type="bibr" rid="bb17"> ▸</xref>).</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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