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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Etude structurale et vibrationnelle d’un nouveau composé complexe de cobalt: [Co(imidazole)<sub>4</sub>Cl]Cl</title><author><name sortKey="Derbel, Amira" sort="Derbel, Amira" uniqKey="Derbel A" first="Amira" last="Derbel">Amira Derbel</name><affiliation><nlm:aff id="a">Laboratoire de l’état solide, Faculté des Sciences, Université de Sfax, BP W 3038 Sfax,<country>Tunisie</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, Faculté des Sciences, Université de Sfax, BP W 3038 Sfax,<country>Tunisie</country></nlm:aff></affiliation></author><author><name sortKey="Graia, Mohsen" sort="Graia, Mohsen" uniqKey="Graia M" first="Mohsen" last="Graia">Mohsen Graia</name><affiliation><nlm:aff id="b">Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences de Tunis, Université de Tunis El Manar, 2092 El Manar Tunis,<country>Tunisie</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">26594402</idno><idno type="pmc">4647365</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647365</idno><idno type="RBID">PMC:4647365</idno><idno type="doi">10.1107/S2056989015015807</idno><date when="2015">2015</date><idno type="wicri:Area/Pmc/Corpus">000053</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000053</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Etude structurale et vibrationnelle d’un nouveau composé complexe de cobalt: [Co(imidazole)<sub>4</sub>Cl]Cl</title><author><name sortKey="Derbel, Amira" sort="Derbel, Amira" uniqKey="Derbel A" first="Amira" last="Derbel">Amira Derbel</name><affiliation><nlm:aff id="a">Laboratoire de l’état solide, Faculté des Sciences, Université de Sfax, BP W 3038 Sfax,<country>Tunisie</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, Faculté des Sciences, Université de Sfax, BP W 3038 Sfax,<country>Tunisie</country></nlm:aff></affiliation></author><author><name sortKey="Graia, Mohsen" sort="Graia, Mohsen" uniqKey="Graia M" first="Mohsen" last="Graia">Mohsen Graia</name><affiliation><nlm:aff id="b">Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences de Tunis, Université de Tunis El Manar, 2092 El Manar Tunis,<country>Tunisie</country></nlm:aff></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>In the title complex, the Co<sup>II</sup> cation has a distorted square-pyramidal coordination environment, being coordinated by four N atoms of four imidazole groups in the basal plane and by a Cl atom in the apical position. In the crystal, the [CoCl(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>]<sup>+</sup> cations and chloride Cl<sup>−</sup> anions are linked <italic>via</italic> N—H⋯Cl hydrogen bonds, forming layers parallel to (010).</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><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">26594402</article-id><article-id pub-id-type="pmc">4647365</article-id><article-id pub-id-type="publisher-id">su5189</article-id><article-id pub-id-type="doi">10.1107/S2056989015015807</article-id><article-id pub-id-type="coden">ACSECI</article-id><article-id pub-id-type="pii">S2056989015015807</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Communications</subject></subj-group></article-categories><title-group><article-title>Etude structurale et vibrationnelle d’un nouveau composé complexe de cobalt: [Co(imidazole)<sub>4</sub>Cl]Cl</article-title><alt-title><italic>[CoCl(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>]Cl</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Derbel</surname><given-names>Amira</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>Graia</surname><given-names>Mohsen</given-names></name><xref ref-type="aff" rid="b">b</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><aff id="a"><label>a</label>Laboratoire de l’état solide, Faculté des Sciences, Université de Sfax, BP W 3038 Sfax,<country>Tunisie</country></aff><aff id="b"><label>b</label>Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences de Tunis, Université de Tunis El Manar, 2092 El Manar Tunis,<country>Tunisie</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>mohseng2002@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>10</month><year>2015</year></pub-date><pub-date pub-type="epub"><day>17</day><month>9</month><year>2015</year></pub-date><pub-date pub-type="pmc-release"><day>17</day><month>9</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 10</issue><issue-id pub-id-type="publisher-id">e151000</issue-id><fpage>1185</fpage><lpage>1189</lpage><history><date date-type="received"><day>06</day><month>8</month><year>2015</year></date><date date-type="accepted"><day>23</day><month>8</month><year>2015</year></date></history><permissions><copyright-statement>© Derbel 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/S2056989015015807">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract abstract-type="toc"><p>In the title complex, the Co<sup>II</sup> cation has a distorted square-pyramidal coordination environment, being coordinated by four N atoms of four imidazole groups in the basal plane and by a Cl atom in the apical position. In the crystal, the [CoCl(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>]<sup>+</sup> cations and chloride Cl<sup>−</sup> anions are linked <italic>via</italic> N—H⋯Cl hydrogen bonds, forming layers parallel to (010).</p></abstract><abstract><p>In the title complex, chloridotetrakis(1<italic>H</italic>-imidazole-κ<italic>N</italic><sup>3</sup>)cobalt(II) chloride, [CoCl(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>]Cl, the Co<sup>II</sup> cation has a distorted square-pyramidal coordination environment. It is coordinated by four N atoms of four imidazole (Im) groups in the basal plane, and by a Cl atom in the apical position. It is isostructural with [Cu(Im)<sub>4</sub>Cl]Cl [Morzyk-Ociepa <italic>et al.</italic> (2012<xref ref-type="bibr" rid="bb15"> ▸</xref>). <italic>J. Mol. Struct.</italic><bold>1028</bold>, 49–56] and [Cu(Im)<sub>4</sub>Br]Br [Hossaini Sadr <italic>et al.</italic> (2004<xref ref-type="bibr" rid="bb12"> ▸</xref>). <italic>Acta Cryst</italic>. E<bold>60</bold>, m1324–m1326]. In the crystal, the [CoCl(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>]<sup>+</sup> cations and Cl<sup>−</sup> anions are linked <italic>via</italic> N—H⋯Cl hydrogen bonds, forming layers parallel to (010). These layers are linked <italic>via</italic> C—H⋯Cl hydrogen bonds and C—H⋯π and π–π [inter-centroid distance = 3.794 (2) Å] interactions, forming a three-dimensional framework. The IR spectrum shows vibrational bands typical for imidazol groups. The monoclinic unit cell of the title compound emulates an orthorhombic cell as its β angle is close to 90°. The crystal is twinned, with the refined ratio of twin components being 0.569 (1):0.431 (1).</p></abstract><kwd-group><kwd>crystal structure</kwd><kwd>cobalt complex</kwd><kwd>imidazole</kwd><kwd>hydrogen bonding</kwd><kwd>framework</kwd></kwd-group></article-meta></front><body><sec id="sec1"><title>Contexte chimique </title><p>L’imidazole et ses dérivés sont considérés parmi les hétérocycles les plus intéressants qui peuvent participer à la formation d’ions complexes. Ils se retrouvent couramment dans plusieurs molécules naturelles telles l’acide aminé histidine, la caféine, les purines ou la vitamine B12. En biologie, il s’agit d’un pharmacophore dont la toxicité est plutôt faible (OECD, 2003<xref ref-type="bibr" rid="bb16"> ▸</xref>). Ainsi, le motif imidazole figure dans la formulation de nombreux médicaments, notamment des anti-inflammatoires, antifongiques, antihypertenseurs et même anticancéreux (Shargel <italic>et al.</italic>, 2006<xref ref-type="bibr" rid="bb18"> ▸</xref>; Castaño <italic>et al.</italic>, 2008<xref ref-type="bibr" rid="bb5"> ▸</xref>; Bogle <italic>et al.</italic>, 1994<xref ref-type="bibr" rid="bb2"> ▸</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-71-01185-scheme1.jpg" position="float"></graphic></chem-struct></p></sec><sec id="sec2"><title>Commentaire structurelle </title><p>L’unité asymétrique du composé étudié [Co(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)Cl]Cl est formée d’un cation complexe [Co(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)Cl]<sup>+</sup> et d’un anion chlorure libre Cl<sup>−</sup> (Fig. 1<xref ref-type="fig" rid="fig1"> ▸</xref>). L’ion complexe [Co(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)Cl]<sup>+</sup> est formé par un cation Co<sup>2+</sup> coordiné à quarte molécules imidazoles par des liaisons Co—N et un seul anion chlorure (Co—Cl1). Ceci conduit à un environnement pyramide à base carrée (pentaèdre) autour du cation Co<sup>2+</sup> (Fig. 1<xref ref-type="fig" rid="fig1"> ▸</xref> et tableau 1<xref ref-type="table" rid="table1"> ▸</xref>). Le détail de la structure montre que le polyèdre de coordination du cobalt CoN<sub>4</sub>Cl est une pyramide distordue. En effet, la distance Co—Cl est de 2,615 (6) Å et les distances Co—N varient de 1.999 (2) à 2.011 (2) Å. En plus, les angles Cl—Co—N ont des valeurs variables entre 104,28 (7) et 92,40 (8)°, les angles <italic>trans</italic> N—Co—N sont de 157,60 (9) et 174,57 (9) ° et les angles <italic>cis</italic> N—Co—N varie de 88,92 (11) à 90,26 (11) °. Les pentaèdres CoN<sub>4</sub>Cl sont isolés les uns des autres avec une distance minimale Co—Co = 7,3997 (7) Å. Cette distance est supérieure à celle qui permet de prévoir un couplage magnétique (Decaroli <italic>et al.</italic>, 2015<xref ref-type="bibr" rid="bb6"> ▸</xref>). Les groupements imidazoles sont plans avec des déviations standards par rapport aux plans moyens inferieures à 0,3%. Les distances C—N varient de 1,314 (4) à 1,379 (4) Å et les distances C—C varient de 1,334 (4) à 1,357 (4) Å. Ces caractéristiques géométriques sont comparables à celles observées dans les composés analogues. Enfin, on note que la maille élémentaire du composé étudié présente un volume légèrement supérieur à celui du composé isoformulaire [Cu (C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>Cl]Cl, cet écart est de 1,3% et peut être expliqué par le rayon du cation Co<sup>2+</sup> qui est supérieur à celui du cation Cu<sup>2+</sup> [<italic>R</italic>(Co<sup>2+</sup>) = 0,67 Å et <italic>R</italic>(Cu<sup>2+</sup>) = 0,65 Å; Shannon, 1976<xref ref-type="bibr" rid="bb17"> ▸</xref>].</p></sec><sec id="sec3"><title>Caractéristiques supramoléculaires </title><p>La structure du composé peut être décrite comme une succession de couches parallèles au plan (010) et imbriquées les unes dans les autres (Fig. 2<xref ref-type="fig" rid="fig2"> ▸</xref>). Dans chacune des couches les ligands Cl1 permettent la connexion des groupements complexes en rubans infinis par des liaisons hydrogène N8—H8<italic>N</italic>⋯Cl1 (Fig. 3<xref ref-type="fig" rid="fig3"> ▸</xref> et tableau 2<xref ref-type="table" rid="table2"> ▸</xref>). Les anions Cl2<sup>−</sup> se situent dans ces rubans et permettent la cohésion dans la couche. En effet chacun de ces anions établi trois liaisons hydrogène N2—H2<italic>N</italic>⋯Cl2, N4—H4<italic>N</italic>⋯Cl2 et N6—H6<italic>N</italic>⋯Cl2 engageant un cation complexe du même ruban et deux autres situés dans des rubans adjacents (Fig. 3<xref ref-type="fig" rid="fig3"> ▸</xref> et table 2<xref ref-type="table" rid="table2"> ▸</xref>). En plus des liaisons hydrogène relativement fortes N—H⋯Cl, d’autres liaisons de type C—H⋯Cl, de plus faibles énergies contribuent à la cohésion dans les couches. En effet, l’anion Cl1 établi une liaison C4—H4⋯Cl1 engageant deux rubans adjacents alors que l’anion Cl2 établi deux liaisons C3—H3⋯Cl2 et C10—H10⋯Cl2 appartenant à un même groupement complexe adjacent du même ruban (Fig. 4<xref ref-type="fig" rid="fig4"> ▸</xref> et tableau 2<xref ref-type="table" rid="table2"> ▸</xref>). La Fig. 5<xref ref-type="fig" rid="fig5"> ▸</xref> (et tableau 2<xref ref-type="table" rid="table2"> ▸</xref>), montre que la connexion entre couches fait intervenir des liaisons hydrogène de faibles énergies C4—H4⋯Cl1 et C2—H2⋯Im3 en plus des interactions π–π faisant intervenir les groupements imidazoles Im1⋯Im4 [3,914 (2) Å], Im4⋯Im4<sup>iii</sup> [3,794 (2) Å] et Im4<sup>iii</sup>⋯Im1<sup>ii</sup> [3,914 (2) Å], avec Im = centroïde du cycle imidazole; Im1: N1/N2/C1–C3; Im4: N7/N8/C10–C12; pour les opérations de symétrie voir Fig. 5<xref ref-type="fig" rid="fig5"> ▸</xref>).</p></sec><sec id="sec4"><title>Enquête de base de données </title><p>L’étude structurale déjà effectuée (Morzyk-Ociepa <italic>et al.</italic>, 2012<xref ref-type="bibr" rid="bb15"> ▸</xref>) a mis en évidence le polymorphisme des complexes de cuivre [Cu(Im)<sub>4</sub>Cl]Cl en identifiant deux formes structurales qu’ils ont noté (1) et (2). Cette étude est la seule, à nôtre connaissance, qui a évoquée la présence de la forme (2) des composés [<italic>M</italic>(Im)<sub>4</sub><italic>X</italic>]<italic>X</italic> (avec <italic>M</italic> = métal de transition et <italic>X</italic> = Cl, Br). Cependant, la forme (1) à fait l’objet au moins de quatre études structurales relatives aux composés [Cu(Im)<sub>4</sub>Cl]Cl (Morzyk-Ociepa <italic>et al.</italic>, 2012<xref ref-type="bibr" rid="bb15"> ▸</xref>; Li <italic>et al.</italic>, 2007<xref ref-type="bibr" rid="bb13"> ▸</xref>; Wu <italic>et al.</italic>, 2013<xref ref-type="bibr" rid="bb22"> ▸</xref>) et [Cu(Im)<sub>4</sub>Br]Br (Hossaini Sadr <italic>et al.</italic>, 2004<xref ref-type="bibr" rid="bb12"> ▸</xref>). En plus, un examen bibliographique montre que six composés complexes analogues et de formulation générale [<italic>M</italic>(<italic>R</italic>-Im)<sub>4</sub><italic>X</italic>]<italic>X</italic> (avec <italic>M</italic> = métal de transition, <italic>R</italic> = groupement alkyle et <italic>X</italic> = Cl, Br) sont identifiés (Godlewska <italic>et al.</italic>, 2011<italic>a</italic><xref ref-type="bibr" rid="bb8"> ▸</xref>,<italic>b</italic><xref ref-type="bibr" rid="bb11"> ▸</xref>, 2012<xref ref-type="bibr" rid="bb10"> ▸</xref>, 2013<xref ref-type="bibr" rid="bb9"> ▸</xref>; Atria <italic>et al.</italic>, 2003<xref ref-type="bibr" rid="bb1"> ▸</xref>; Liu <italic>et al.</italic>, 2007<xref ref-type="bibr" rid="bb14"> ▸</xref>). Dans la totalité des composés étudiés déjà cités, le métal central est le cuivre. Le présent travail est consacré à l’étude du complexe du cobalt [Co(Im)<sub>4</sub>Cl]Cl, isotype à la forme (1) du complexe de cuivre analogue.</p></sec><sec id="sec5"><title>Etude vibrationnelle </title><p>Le spectre IR de ce composé a été enregistré dans le domaine de fréquences qui s’étend de 400 à 4000 cm<sup>−1</sup> (Fig. 6<xref ref-type="fig" rid="fig6"> ▸</xref>). L’attribution des modes internes et externes est basée sur la comparaison avec les composés de la littérature et des composés similaires (Moryk-Ociepa <italic>et al.</italic>, 2012<xref ref-type="bibr" rid="bb15"> ▸</xref>; Wu <italic>et al.</italic>, 2013<xref ref-type="bibr" rid="bb22"> ▸</xref>). Les bandes très larges qui apparaissent entre 3310 cm<sup>−1</sup> et 3120 cm<sup>−1</sup> correspondent à la vibration de valence de groupement N—H, une série de bandes observée entre 2970 et 1975 cm<sup>−1</sup> est due à la vibration d’élongation des groupements C—H. Les bandes de déformation de N—H se manifeste entre 1625 cm<sup>−1</sup> et 1437 cm<sup>−1</sup> alors que les vibrations de valence de C—C et C—N sont observées entre 1625 cm<sup>−1</sup> et 1078 cm<sup>−1</sup>. Les pics détectés vers 950 cm<sup>−1</sup> et 847 cm<sup>−1</sup> sont attribués à la déformation des cycles imidazole, alors que ceux observés vers 783 et 737 cm<sup>−1</sup> sont assignés aux vibrations π CH.</p></sec><sec id="sec6"><title>Synthèse et cristallisation </title><p>Le composé complexe de cobalt de formule [Co(imidazole)<sub>4</sub>Cl]Cl n’a pu être obtenu en une seule étape à partir des précurseurs chlorure de cobalt, et imidazole. L’obtention de ces cristaux à nécessité deux étapes (Fig. 7<xref ref-type="fig" rid="fig7"> ▸</xref>). La première étape (I)<xref ref-type="chem" rid="scheme1"></xref> consiste à préparer des cristaux de [Co(H<sub>2</sub>O)<sub>4</sub>(C<sub>4</sub>H<sub>2</sub>O<sub>4</sub>)] à partir d’un mélange équimolaire de chlorure de cobalt, d’acide fumarique et d’imidazole en solution aqueuse. La solution obtenue, abandonnée quelques jours à la température ambiante, donne après évaporation lente des cristaux rose transparents en forme de prisme. L’étude structurale sur monocristal à montré que cette phase est déjà étudiée (Zheng & Xie, 2004<xref ref-type="bibr" rid="bb23"> ▸</xref>). Dans une deuxième étape (II), une solution est préparée par dissolution des cristaux de ce composé intermédiaire [Co(H<sub>2</sub>O)<sub>4</sub>(C<sub>4</sub>H<sub>2</sub>O<sub>4</sub>)] et d’imidazole dans de l’éthanol absolu. Le rapport stoechiométrique de ces précurseurs est 1:4, respectivement. La solution obtenue, donne après deux semaines d’évaporation lente et à la température ambiante, des cristaux bleu transparents en forme de prisme.</p></sec><sec id="sec7"><title>Affinement </title><p>Les données cristallines, les conditions de la collecte des intensités et les résultats de l’affinement final sont consignées dans le tableau 3<xref ref-type="table" rid="table3"> ▸</xref>. L’isotypie de ce composé à celui du cuivre à facilité l’attribution des pics. Malgré la localisation des différents groupements de la structure plusieurs anomalies ont été observées: facteurs de reliabilités élevés (<italic>R</italic> = 0,212 et <italic>Rw</italic> = 0,516), pics résiduels intenses [(Δρ)<sub>max</sub> = 6,05 e/Å<sup>3</sup> et (Δρ)<sub>min</sub> = −2,40 e/Å<sup>3</sup>] et GOF = 7,80. Ces anomalies sont interprétées comme signe de macle dans le cristal étudié. Cette macle est prévisible puisque la maille est monoclinique avec un paramètre β ≃ 90°. L’utilisation de l’instruction TWIN mise en oeuvre par le logiciel <italic>SHELXL2013</italic> (Sheldrick, 2015<xref ref-type="bibr" rid="bb20"> ▸</xref>) à confirmé cette hypothèse avec un coefficient BASF = 0,431 (1). L’affinement de ce modèle structural à permis d’éliminer toutes les anomalies déjà citées [<italic>R</italic> = 0,027, <italic>Rw</italic> = 0,072, (Δρ)<sub>max</sub> = 0,40 e/Å<sup>3</sup>, (Δρ)<sub>min</sub> = −0,29 e/Å<sup>3</sup> et GOF = 1,09]. La localisation des atomes d’hydrogène est effectuée sur la base de considérations géométriques et affinés en imposant des contraintes à la distance et à l’agitation thermique: C—H = 0,93 Å, N—H = 0,86 Å avec <italic>U</italic><sub>iso</sub>(H) = 1,2<italic>U</italic><sub>eq</sub>(C,N).</p></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data"><p>Crystal structure: contains datablock(s) global, I. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S2056989015015807/su5189sup1.cif">10.1107/S2056989015015807/su5189sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-71-01185-sup1.cif" xlink:type="simple" id="d36e128" position="anchor"></media></supplementary-material><supplementary-material content-type="local-data"><p>Structure factors: contains datablock(s) I. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S2056989015015807/su5189Isup2.hkl">10.1107/S2056989015015807/su5189Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-71-01185-Isup2.hkl" xlink:type="simple" id="d36e135" position="anchor"></media></supplementary-material><supplementary-material content-type="local-data"><p>CCDC reference: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=csd&csdid=1420121">1420121</ext-link></p></supplementary-material><supplementary-material content-type="local-data"><p>Additional supporting information: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsupfiles?su5189&file=su5189sup0.html&mime=text/html"> crystallographic information</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?su5189sup1&Qmime=cif">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?su5189&checkcif=yes">checkCIF report</ext-link></p></supplementary-material></sec></body><back><ack><p>Nous remercions le Professeur Abdelhamid Ben Salah directeur du Laboratoire MESLAB, Département de chimie de la Faculté des Sciences de Sfax, Université de Sfax, pour la collecte des intensités de diffraction des rayons X sur monocristal.</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e36"><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">[CoCl(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>]Cl</td><td rowspan="1" colspan="1"><italic>Z</italic> = 4</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 402.16</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 820</td></tr><tr><td rowspan="1" colspan="1">Monoclinic, <italic>P</italic>2<sub>1</sub>/<italic>n</italic></td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 1.627 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 8.8665 (3) Å</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>b</italic> = 13.3043 (6) Å</td><td rowspan="1" colspan="1">µ = 1.38 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 13.9154 (5) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 293 K</td></tr><tr><td rowspan="1" colspan="1">β = 89.998 (2)°</td><td rowspan="1" colspan="1">Prism, blue</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1641.50 (11) Å<sup>3</sup></td><td rowspan="1" colspan="1">0.22 × 0.12 × 0.10 mm</td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e156"><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">Bruker SMART CCD area-detector diffractometer</td><td rowspan="1" colspan="1">2705 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">φ and ω scans</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.023</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>SADABS</italic>; Bruker, 1998)</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 26.1°, θ<sub>min</sub> = 2.1°</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.840, <italic>T</italic><sub>max</sub> = 0.882</td><td rowspan="1" colspan="1"><italic>h</italic> = −10→10</td></tr><tr><td rowspan="1" colspan="1">2915 measured reflections</td><td rowspan="1" colspan="1"><italic>k</italic> = −16→16</td></tr><tr><td rowspan="1" colspan="1">2915 independent reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = 0→16</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e265"><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">0 restraints</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>)] = 0.027</td><td rowspan="1" colspan="1">H-atom parameters constrained</td></tr><tr><td rowspan="1" colspan="1"><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.072</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.040<italic>P</italic>)<sup>2</sup> + 0.4321<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> = 1.09</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> < 0.001</td></tr><tr><td rowspan="1" colspan="1">2915 reflections</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.40 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">209 parameters</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.29 e Å<sup>−</sup><sup>3</sup></td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e418"><table rules="all" frame="box" style="table-layout:fixed"><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. Refined as a 2-component twin.</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="d1e445"><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">Co1</td><td rowspan="1" colspan="1">0.81347 (4)</td><td rowspan="1" colspan="1">0.21324 (2)</td><td rowspan="1" colspan="1">0.37752 (3)</td><td rowspan="1" colspan="1">0.01963 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Cl1</td><td rowspan="1" colspan="1">1.05621 (8)</td><td rowspan="1" colspan="1">0.10160 (5)</td><td rowspan="1" colspan="1">0.37941 (7)</td><td rowspan="1" colspan="1">0.03569 (16)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Cl2</td><td rowspan="1" colspan="1">1.44553 (8)</td><td rowspan="1" colspan="1">0.40796 (6)</td><td rowspan="1" colspan="1">0.37507 (7)</td><td rowspan="1" colspan="1">0.03951 (17)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.9146 (3)</td><td rowspan="1" colspan="1">0.34849 (16)</td><td rowspan="1" colspan="1">0.3746 (2)</td><td rowspan="1" colspan="1">0.0300 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">1.0619 (3)</td><td rowspan="1" colspan="1">0.3624 (2)</td><td rowspan="1" colspan="1">0.3717 (3)</td><td rowspan="1" colspan="1">0.0328 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1</td><td rowspan="1" colspan="1">1.1328</td><td rowspan="1" colspan="1">0.3109</td><td rowspan="1" colspan="1">0.3701</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">1.0955 (3)</td><td rowspan="1" colspan="1">0.45971 (18)</td><td rowspan="1" colspan="1">0.3714 (2)</td><td rowspan="1" colspan="1">0.0401 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2N</td><td rowspan="1" colspan="1">1.1848</td><td rowspan="1" colspan="1">0.4849</td><td rowspan="1" colspan="1">0.3702</td><td rowspan="1" colspan="1">0.048*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.9645 (3)</td><td rowspan="1" colspan="1">0.5127 (2)</td><td rowspan="1" colspan="1">0.3734 (3)</td><td rowspan="1" colspan="1">0.0435 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2</td><td rowspan="1" colspan="1">0.9539</td><td rowspan="1" colspan="1">0.5822</td><td rowspan="1" colspan="1">0.3737</td><td rowspan="1" colspan="1">0.052*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.8525 (3)</td><td rowspan="1" colspan="1">0.4432 (2)</td><td rowspan="1" colspan="1">0.3748 (3)</td><td rowspan="1" colspan="1">0.0385 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3</td><td rowspan="1" colspan="1">0.7498</td><td rowspan="1" colspan="1">0.4575</td><td rowspan="1" colspan="1">0.3757</td><td rowspan="1" colspan="1">0.046*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.8045 (4)</td><td rowspan="1" colspan="1">0.22115 (18)</td><td rowspan="1" colspan="1">0.52089 (16)</td><td rowspan="1" colspan="1">0.0319 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.8591 (4)</td><td rowspan="1" colspan="1">0.1555 (3)</td><td rowspan="1" colspan="1">0.5825 (2)</td><td rowspan="1" colspan="1">0.0344 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4</td><td rowspan="1" colspan="1">0.9140</td><td rowspan="1" colspan="1">0.0985</td><td rowspan="1" colspan="1">0.5658</td><td rowspan="1" colspan="1">0.041*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.8246 (4)</td><td rowspan="1" colspan="1">0.1822 (2)</td><td rowspan="1" colspan="1">0.67242 (18)</td><td rowspan="1" colspan="1">0.0415 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4N</td><td rowspan="1" colspan="1">0.8488</td><td rowspan="1" colspan="1">0.1499</td><td rowspan="1" colspan="1">0.7237</td><td rowspan="1" colspan="1">0.050*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.7453 (5)</td><td rowspan="1" colspan="1">0.2690 (3)</td><td rowspan="1" colspan="1">0.6690 (2)</td><td rowspan="1" colspan="1">0.0443 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5</td><td rowspan="1" colspan="1">0.7074</td><td rowspan="1" colspan="1">0.3049</td><td rowspan="1" colspan="1">0.7210</td><td rowspan="1" colspan="1">0.053*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.7323 (5)</td><td rowspan="1" colspan="1">0.2928 (3)</td><td rowspan="1" colspan="1">0.5757 (2)</td><td rowspan="1" colspan="1">0.0385 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6</td><td rowspan="1" colspan="1">0.6823</td><td rowspan="1" colspan="1">0.3489</td><td rowspan="1" colspan="1">0.5518</td><td rowspan="1" colspan="1">0.046*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N5</td><td rowspan="1" colspan="1">0.8038 (3)</td><td rowspan="1" colspan="1">0.21234 (18)</td><td rowspan="1" colspan="1">0.23384 (16)</td><td rowspan="1" colspan="1">0.0289 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.8709 (4)</td><td rowspan="1" colspan="1">0.1515 (3)</td><td rowspan="1" colspan="1">0.1730 (2)</td><td rowspan="1" colspan="1">0.0357 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7</td><td rowspan="1" colspan="1">0.9358</td><td rowspan="1" colspan="1">0.0996</td><td rowspan="1" colspan="1">0.1903</td><td rowspan="1" colspan="1">0.043*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N6</td><td rowspan="1" colspan="1">0.8326 (4)</td><td rowspan="1" colspan="1">0.1746 (2)</td><td rowspan="1" colspan="1">0.08285 (18)</td><td rowspan="1" colspan="1">0.0391 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6N</td><td rowspan="1" colspan="1">0.8641</td><td rowspan="1" colspan="1">0.1450</td><td rowspan="1" colspan="1">0.0317</td><td rowspan="1" colspan="1">0.047*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.7344 (5)</td><td rowspan="1" colspan="1">0.2537 (3)</td><td rowspan="1" colspan="1">0.0865 (2)</td><td rowspan="1" colspan="1">0.0417 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8</td><td rowspan="1" colspan="1">0.6885</td><td rowspan="1" colspan="1">0.2855</td><td rowspan="1" colspan="1">0.0346</td><td rowspan="1" colspan="1">0.050*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.7177 (5)</td><td rowspan="1" colspan="1">0.2762 (2)</td><td rowspan="1" colspan="1">0.1793 (2)</td><td rowspan="1" colspan="1">0.0363 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H9</td><td rowspan="1" colspan="1">0.6569</td><td rowspan="1" colspan="1">0.3273</td><td rowspan="1" colspan="1">0.2033</td><td rowspan="1" colspan="1">0.044*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N7</td><td rowspan="1" colspan="1">0.6433 (3)</td><td rowspan="1" colspan="1">0.11427 (17)</td><td rowspan="1" colspan="1">0.3800 (2)</td><td rowspan="1" colspan="1">0.0308 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.4975 (3)</td><td rowspan="1" colspan="1">0.1353 (2)</td><td rowspan="1" colspan="1">0.3745 (3)</td><td rowspan="1" colspan="1">0.0391 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10</td><td rowspan="1" colspan="1">0.4577</td><td rowspan="1" colspan="1">0.1999</td><td rowspan="1" colspan="1">0.3716</td><td rowspan="1" colspan="1">0.047*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N8</td><td rowspan="1" colspan="1">0.4150 (3)</td><td rowspan="1" colspan="1">0.05047 (19)</td><td rowspan="1" colspan="1">0.3737 (3)</td><td rowspan="1" colspan="1">0.0429 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8N</td><td rowspan="1" colspan="1">0.3184</td><td rowspan="1" colspan="1">0.0467</td><td rowspan="1" colspan="1">0.3702</td><td rowspan="1" colspan="1">0.051*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.5122 (3)</td><td rowspan="1" colspan="1">−0.0281 (2)</td><td rowspan="1" colspan="1">0.3794 (3)</td><td rowspan="1" colspan="1">0.0444 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H11</td><td rowspan="1" colspan="1">0.4874</td><td rowspan="1" colspan="1">−0.0960</td><td rowspan="1" colspan="1">0.3805</td><td rowspan="1" colspan="1">0.053*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.6517 (3)</td><td rowspan="1" colspan="1">0.0117 (2)</td><td rowspan="1" colspan="1">0.3829 (3)</td><td rowspan="1" colspan="1">0.0396 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H12</td><td rowspan="1" colspan="1">0.7406</td><td rowspan="1" colspan="1">−0.0252</td><td rowspan="1" colspan="1">0.3868</td><td rowspan="1" colspan="1">0.048*</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="d1e958"><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">Co1</td><td rowspan="1" colspan="1">0.02202 (16)</td><td rowspan="1" colspan="1">0.02129 (15)</td><td rowspan="1" colspan="1">0.01558 (15)</td><td rowspan="1" colspan="1">−0.00434 (13)</td><td rowspan="1" colspan="1">0.00026 (19)</td><td rowspan="1" colspan="1">0.00021 (16)</td></tr><tr><td rowspan="1" colspan="1">Cl1</td><td rowspan="1" colspan="1">0.0317 (3)</td><td rowspan="1" colspan="1">0.0368 (4)</td><td rowspan="1" colspan="1">0.0385 (4)</td><td rowspan="1" colspan="1">0.0067 (3)</td><td rowspan="1" colspan="1">−0.0006 (5)</td><td rowspan="1" colspan="1">0.0032 (4)</td></tr><tr><td rowspan="1" colspan="1">Cl2</td><td rowspan="1" colspan="1">0.0337 (4)</td><td rowspan="1" colspan="1">0.0519 (4)</td><td rowspan="1" colspan="1">0.0329 (4)</td><td rowspan="1" colspan="1">−0.0094 (3)</td><td rowspan="1" colspan="1">−0.0003 (4)</td><td rowspan="1" colspan="1">0.0026 (4)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0318 (11)</td><td rowspan="1" colspan="1">0.0291 (11)</td><td rowspan="1" colspan="1">0.0291 (11)</td><td rowspan="1" colspan="1">−0.0025 (9)</td><td rowspan="1" colspan="1">−0.0009 (15)</td><td rowspan="1" colspan="1">0.0017 (13)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0323 (14)</td><td rowspan="1" colspan="1">0.0301 (14)</td><td rowspan="1" colspan="1">0.0358 (15)</td><td rowspan="1" colspan="1">0.0003 (12)</td><td rowspan="1" colspan="1">0.003 (2)</td><td rowspan="1" colspan="1">0.0029 (15)</td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.0310 (12)</td><td rowspan="1" colspan="1">0.0395 (14)</td><td rowspan="1" colspan="1">0.0497 (15)</td><td rowspan="1" colspan="1">−0.0106 (10)</td><td rowspan="1" colspan="1">0.0006 (17)</td><td rowspan="1" colspan="1">−0.0032 (16)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0406 (16)</td><td rowspan="1" colspan="1">0.0286 (14)</td><td rowspan="1" colspan="1">0.061 (2)</td><td rowspan="1" colspan="1">−0.0019 (12)</td><td rowspan="1" colspan="1">−0.001 (2)</td><td rowspan="1" colspan="1">−0.0037 (19)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0309 (15)</td><td rowspan="1" colspan="1">0.0322 (14)</td><td rowspan="1" colspan="1">0.0524 (17)</td><td rowspan="1" colspan="1">0.0003 (11)</td><td rowspan="1" colspan="1">0.001 (2)</td><td rowspan="1" colspan="1">0.0010 (19)</td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.0340 (15)</td><td rowspan="1" colspan="1">0.0350 (14)</td><td rowspan="1" colspan="1">0.0268 (12)</td><td rowspan="1" colspan="1">−0.0055 (12)</td><td rowspan="1" colspan="1">−0.0009 (13)</td><td rowspan="1" colspan="1">0.0024 (10)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.034 (2)</td><td rowspan="1" colspan="1">0.0409 (19)</td><td rowspan="1" colspan="1">0.0287 (15)</td><td rowspan="1" colspan="1">−0.0006 (16)</td><td rowspan="1" colspan="1">−0.0017 (14)</td><td rowspan="1" colspan="1">0.0023 (14)</td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.0365 (18)</td><td rowspan="1" colspan="1">0.0619 (19)</td><td rowspan="1" colspan="1">0.0260 (13)</td><td rowspan="1" colspan="1">0.0002 (18)</td><td rowspan="1" colspan="1">−0.0022 (15)</td><td rowspan="1" colspan="1">0.0070 (13)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.047 (2)</td><td rowspan="1" colspan="1">0.056 (2)</td><td rowspan="1" colspan="1">0.0303 (17)</td><td rowspan="1" colspan="1">0.0025 (19)</td><td rowspan="1" colspan="1">0.0028 (17)</td><td rowspan="1" colspan="1">−0.0074 (15)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.038 (2)</td><td rowspan="1" colspan="1">0.0402 (19)</td><td rowspan="1" colspan="1">0.0370 (17)</td><td rowspan="1" colspan="1">0.0080 (16)</td><td rowspan="1" colspan="1">0.0019 (15)</td><td rowspan="1" colspan="1">−0.0027 (14)</td></tr><tr><td rowspan="1" colspan="1">N5</td><td rowspan="1" colspan="1">0.0284 (14)</td><td rowspan="1" colspan="1">0.0297 (13)</td><td rowspan="1" colspan="1">0.0288 (12)</td><td rowspan="1" colspan="1">−0.0031 (11)</td><td rowspan="1" colspan="1">0.0009 (12)</td><td rowspan="1" colspan="1">0.0008 (10)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.037 (2)</td><td rowspan="1" colspan="1">0.0356 (18)</td><td rowspan="1" colspan="1">0.0345 (17)</td><td rowspan="1" colspan="1">−0.0011 (16)</td><td rowspan="1" colspan="1">−0.0030 (15)</td><td rowspan="1" colspan="1">−0.0038 (14)</td></tr><tr><td rowspan="1" colspan="1">N6</td><td rowspan="1" colspan="1">0.0409 (18)</td><td rowspan="1" colspan="1">0.0505 (17)</td><td rowspan="1" colspan="1">0.0259 (13)</td><td rowspan="1" colspan="1">−0.0045 (16)</td><td rowspan="1" colspan="1">0.0028 (13)</td><td rowspan="1" colspan="1">−0.0086 (12)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.052 (3)</td><td rowspan="1" colspan="1">0.0434 (18)</td><td rowspan="1" colspan="1">0.0302 (15)</td><td rowspan="1" colspan="1">−0.0002 (17)</td><td rowspan="1" colspan="1">−0.0072 (16)</td><td rowspan="1" colspan="1">0.0062 (14)</td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.040 (2)</td><td rowspan="1" colspan="1">0.0346 (18)</td><td rowspan="1" colspan="1">0.0339 (16)</td><td rowspan="1" colspan="1">0.0012 (15)</td><td rowspan="1" colspan="1">−0.0026 (16)</td><td rowspan="1" colspan="1">0.0025 (12)</td></tr><tr><td rowspan="1" colspan="1">N7</td><td rowspan="1" colspan="1">0.0311 (12)</td><td rowspan="1" colspan="1">0.0318 (12)</td><td rowspan="1" colspan="1">0.0294 (12)</td><td rowspan="1" colspan="1">−0.0015 (9)</td><td rowspan="1" colspan="1">0.0022 (15)</td><td rowspan="1" colspan="1">−0.0004 (12)</td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.0381 (16)</td><td rowspan="1" colspan="1">0.0370 (16)</td><td rowspan="1" colspan="1">0.0422 (17)</td><td rowspan="1" colspan="1">0.0018 (12)</td><td rowspan="1" colspan="1">−0.001 (2)</td><td rowspan="1" colspan="1">0.0020 (18)</td></tr><tr><td rowspan="1" colspan="1">N8</td><td rowspan="1" colspan="1">0.0277 (12)</td><td rowspan="1" colspan="1">0.0532 (15)</td><td rowspan="1" colspan="1">0.0477 (15)</td><td rowspan="1" colspan="1">−0.0080 (11)</td><td rowspan="1" colspan="1">0.0006 (19)</td><td rowspan="1" colspan="1">−0.0023 (18)</td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.0469 (17)</td><td rowspan="1" colspan="1">0.0321 (16)</td><td rowspan="1" colspan="1">0.054 (2)</td><td rowspan="1" colspan="1">−0.0125 (13)</td><td rowspan="1" colspan="1">0.004 (2)</td><td rowspan="1" colspan="1">−0.0006 (19)</td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.0359 (15)</td><td rowspan="1" colspan="1">0.0316 (14)</td><td rowspan="1" colspan="1">0.0513 (18)</td><td rowspan="1" colspan="1">0.0029 (12)</td><td rowspan="1" colspan="1">−0.001 (2)</td><td rowspan="1" colspan="1">−0.0004 (16)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e1421"><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">Co1—N3</td><td rowspan="1" colspan="1">1.999 (2)</td><td rowspan="1" colspan="1">C5—H5</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Co1—N5</td><td rowspan="1" colspan="1">2.001 (2)</td><td rowspan="1" colspan="1">C6—H6</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Co1—N7</td><td rowspan="1" colspan="1">2.003 (2)</td><td rowspan="1" colspan="1">N5—C7</td><td rowspan="1" colspan="1">1.314 (4)</td></tr><tr><td rowspan="1" colspan="1">Co1—N1</td><td rowspan="1" colspan="1">2.011 (2)</td><td rowspan="1" colspan="1">N5—C9</td><td rowspan="1" colspan="1">1.372 (4)</td></tr><tr><td rowspan="1" colspan="1">Co1—Cl1</td><td rowspan="1" colspan="1">2.6151 (7)</td><td rowspan="1" colspan="1">C7—N6</td><td rowspan="1" colspan="1">1.336 (4)</td></tr><tr><td rowspan="1" colspan="1">N1—C1</td><td rowspan="1" colspan="1">1.319 (4)</td><td rowspan="1" colspan="1">C7—H7</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">N1—C3</td><td rowspan="1" colspan="1">1.375 (3)</td><td rowspan="1" colspan="1">N6—C8</td><td rowspan="1" colspan="1">1.367 (5)</td></tr><tr><td rowspan="1" colspan="1">C1—N2</td><td rowspan="1" colspan="1">1.328 (4)</td><td rowspan="1" colspan="1">N6—H6N</td><td rowspan="1" colspan="1">0.8600</td></tr><tr><td rowspan="1" colspan="1">C1—H1</td><td rowspan="1" colspan="1">0.9300</td><td rowspan="1" colspan="1">C8—C9</td><td rowspan="1" colspan="1">1.334 (4)</td></tr><tr><td rowspan="1" colspan="1">N2—C2</td><td rowspan="1" colspan="1">1.358 (4)</td><td rowspan="1" colspan="1">C8—H8</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">N2—H2N</td><td rowspan="1" colspan="1">0.8600</td><td rowspan="1" colspan="1">C9—H9</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.357 (4)</td><td rowspan="1" colspan="1">N7—C10</td><td rowspan="1" colspan="1">1.324 (4)</td></tr><tr><td rowspan="1" colspan="1">C2—H2</td><td rowspan="1" colspan="1">0.9300</td><td rowspan="1" colspan="1">N7—C12</td><td rowspan="1" colspan="1">1.368 (4)</td></tr><tr><td rowspan="1" colspan="1">C3—H3</td><td rowspan="1" colspan="1">0.9300</td><td rowspan="1" colspan="1">C10—N8</td><td rowspan="1" colspan="1">1.345 (4)</td></tr><tr><td rowspan="1" colspan="1">N3—C4</td><td rowspan="1" colspan="1">1.316 (4)</td><td rowspan="1" colspan="1">C10—H10</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">N3—C6</td><td rowspan="1" colspan="1">1.379 (4)</td><td rowspan="1" colspan="1">N8—C11</td><td rowspan="1" colspan="1">1.357 (4)</td></tr><tr><td rowspan="1" colspan="1">C4—N4</td><td rowspan="1" colspan="1">1.336 (4)</td><td rowspan="1" colspan="1">N8—H8N</td><td rowspan="1" colspan="1">0.8600</td></tr><tr><td rowspan="1" colspan="1">C4—H4</td><td rowspan="1" colspan="1">0.9300</td><td rowspan="1" colspan="1">C11—C12</td><td rowspan="1" colspan="1">1.346 (4)</td></tr><tr><td rowspan="1" colspan="1">N4—C5</td><td rowspan="1" colspan="1">1.352 (5)</td><td rowspan="1" colspan="1">C11—H11</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">N4—H4N</td><td rowspan="1" colspan="1">0.8600</td><td rowspan="1" colspan="1">C12—H12</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.341 (5)</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">N3—Co1—N5</td><td rowspan="1" colspan="1">174.57 (9)</td><td rowspan="1" colspan="1">C6—C5—H5</td><td rowspan="1" colspan="1">126.9</td></tr><tr><td rowspan="1" colspan="1">N3—Co1—N7</td><td rowspan="1" colspan="1">89.27 (12)</td><td rowspan="1" colspan="1">N4—C5—H5</td><td rowspan="1" colspan="1">126.9</td></tr><tr><td rowspan="1" colspan="1">N5—Co1—N7</td><td rowspan="1" colspan="1">88.92 (11)</td><td rowspan="1" colspan="1">C5—C6—N3</td><td rowspan="1" colspan="1">109.4 (3)</td></tr><tr><td rowspan="1" colspan="1">N3—Co1—N1</td><td rowspan="1" colspan="1">89.46 (11)</td><td rowspan="1" colspan="1">C5—C6—H6</td><td rowspan="1" colspan="1">125.3</td></tr><tr><td rowspan="1" colspan="1">N5—Co1—N1</td><td rowspan="1" colspan="1">90.26 (11)</td><td rowspan="1" colspan="1">N3—C6—H6</td><td rowspan="1" colspan="1">125.3</td></tr><tr><td rowspan="1" colspan="1">N7—Co1—N1</td><td rowspan="1" colspan="1">157.60 (9)</td><td rowspan="1" colspan="1">C7—N5—C9</td><td rowspan="1" colspan="1">106.1 (3)</td></tr><tr><td rowspan="1" colspan="1">N3—Co1—Cl1</td><td rowspan="1" colspan="1">93.01 (9)</td><td rowspan="1" colspan="1">C7—N5—Co1</td><td rowspan="1" colspan="1">128.9 (2)</td></tr><tr><td rowspan="1" colspan="1">N5—Co1—Cl1</td><td rowspan="1" colspan="1">92.40 (8)</td><td rowspan="1" colspan="1">C9—N5—Co1</td><td rowspan="1" colspan="1">125.0 (2)</td></tr><tr><td rowspan="1" colspan="1">N7—Co1—Cl1</td><td rowspan="1" colspan="1">104.28 (7)</td><td rowspan="1" colspan="1">N5—C7—N6</td><td rowspan="1" colspan="1">110.4 (3)</td></tr><tr><td rowspan="1" colspan="1">N1—Co1—Cl1</td><td rowspan="1" colspan="1">98.13 (7)</td><td rowspan="1" colspan="1">N5—C7—H7</td><td rowspan="1" colspan="1">124.8</td></tr><tr><td rowspan="1" colspan="1">C1—N1—C3</td><td rowspan="1" colspan="1">105.5 (2)</td><td rowspan="1" colspan="1">N6—C7—H7</td><td rowspan="1" colspan="1">124.8</td></tr><tr><td rowspan="1" colspan="1">C1—N1—Co1</td><td rowspan="1" colspan="1">124.59 (18)</td><td rowspan="1" colspan="1">C7—N6—C8</td><td rowspan="1" colspan="1">107.8 (3)</td></tr><tr><td rowspan="1" colspan="1">C3—N1—Co1</td><td rowspan="1" colspan="1">129.90 (19)</td><td rowspan="1" colspan="1">C7—N6—H6N</td><td rowspan="1" colspan="1">126.1</td></tr><tr><td rowspan="1" colspan="1">N1—C1—N2</td><td rowspan="1" colspan="1">111.0 (3)</td><td rowspan="1" colspan="1">C8—N6—H6N</td><td rowspan="1" colspan="1">126.1</td></tr><tr><td rowspan="1" colspan="1">N1—C1—H1</td><td rowspan="1" colspan="1">124.5</td><td rowspan="1" colspan="1">C9—C8—N6</td><td rowspan="1" colspan="1">106.2 (3)</td></tr><tr><td rowspan="1" colspan="1">N2—C1—H1</td><td rowspan="1" colspan="1">124.5</td><td rowspan="1" colspan="1">C9—C8—H8</td><td rowspan="1" colspan="1">126.9</td></tr><tr><td rowspan="1" colspan="1">C1—N2—C2</td><td rowspan="1" colspan="1">108.3 (2)</td><td rowspan="1" colspan="1">N6—C8—H8</td><td rowspan="1" colspan="1">126.9</td></tr><tr><td rowspan="1" colspan="1">C1—N2—H2N</td><td rowspan="1" colspan="1">125.8</td><td rowspan="1" colspan="1">C8—C9—N5</td><td rowspan="1" colspan="1">109.6 (3)</td></tr><tr><td rowspan="1" colspan="1">C2—N2—H2N</td><td rowspan="1" colspan="1">125.8</td><td rowspan="1" colspan="1">C8—C9—H9</td><td rowspan="1" colspan="1">125.2</td></tr><tr><td rowspan="1" colspan="1">C3—C2—N2</td><td rowspan="1" colspan="1">105.8 (2)</td><td rowspan="1" colspan="1">N5—C9—H9</td><td rowspan="1" colspan="1">125.2</td></tr><tr><td rowspan="1" colspan="1">C3—C2—H2</td><td rowspan="1" colspan="1">127.1</td><td rowspan="1" colspan="1">C10—N7—C12</td><td rowspan="1" colspan="1">105.4 (3)</td></tr><tr><td rowspan="1" colspan="1">N2—C2—H2</td><td rowspan="1" colspan="1">127.1</td><td rowspan="1" colspan="1">C10—N7—Co1</td><td rowspan="1" colspan="1">126.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—N1</td><td rowspan="1" colspan="1">109.3 (3)</td><td rowspan="1" colspan="1">C12—N7—Co1</td><td rowspan="1" colspan="1">128.0 (2)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—H3</td><td rowspan="1" colspan="1">125.3</td><td rowspan="1" colspan="1">N7—C10—N8</td><td rowspan="1" colspan="1">110.7 (3)</td></tr><tr><td rowspan="1" colspan="1">N1—C3—H3</td><td rowspan="1" colspan="1">125.3</td><td rowspan="1" colspan="1">N7—C10—H10</td><td rowspan="1" colspan="1">124.6</td></tr><tr><td rowspan="1" colspan="1">C4—N3—C6</td><td rowspan="1" colspan="1">105.6 (3)</td><td rowspan="1" colspan="1">N8—C10—H10</td><td rowspan="1" colspan="1">124.6</td></tr><tr><td rowspan="1" colspan="1">C4—N3—Co1</td><td rowspan="1" colspan="1">126.9 (2)</td><td rowspan="1" colspan="1">C10—N8—C11</td><td rowspan="1" colspan="1">107.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C6—N3—Co1</td><td rowspan="1" colspan="1">127.4 (2)</td><td rowspan="1" colspan="1">C10—N8—H8N</td><td rowspan="1" colspan="1">126.2</td></tr><tr><td rowspan="1" colspan="1">N3—C4—N4</td><td rowspan="1" colspan="1">110.4 (3)</td><td rowspan="1" colspan="1">C11—N8—H8N</td><td rowspan="1" colspan="1">126.2</td></tr><tr><td rowspan="1" colspan="1">N3—C4—H4</td><td rowspan="1" colspan="1">124.8</td><td rowspan="1" colspan="1">C12—C11—N8</td><td rowspan="1" colspan="1">106.4 (3)</td></tr><tr><td rowspan="1" colspan="1">N4—C4—H4</td><td rowspan="1" colspan="1">124.8</td><td rowspan="1" colspan="1">C12—C11—H11</td><td rowspan="1" colspan="1">126.8</td></tr><tr><td rowspan="1" colspan="1">C4—N4—C5</td><td rowspan="1" colspan="1">108.3 (3)</td><td rowspan="1" colspan="1">N8—C11—H11</td><td rowspan="1" colspan="1">126.8</td></tr><tr><td rowspan="1" colspan="1">C4—N4—H4N</td><td rowspan="1" colspan="1">125.9</td><td rowspan="1" colspan="1">C11—C12—N7</td><td rowspan="1" colspan="1">109.9 (3)</td></tr><tr><td rowspan="1" colspan="1">C5—N4—H4N</td><td rowspan="1" colspan="1">125.9</td><td rowspan="1" colspan="1">C11—C12—H12</td><td rowspan="1" colspan="1">125.0</td></tr><tr><td rowspan="1" colspan="1">C6—C5—N4</td><td rowspan="1" colspan="1">106.3 (3)</td><td rowspan="1" colspan="1">N7—C12—H12</td><td rowspan="1" colspan="1">125.0</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">C3—N1—C1—N2</td><td rowspan="1" colspan="1">0.9 (5)</td><td rowspan="1" colspan="1">C9—N5—C7—N6</td><td rowspan="1" colspan="1">0.7 (4)</td></tr><tr><td rowspan="1" colspan="1">Co1—N1—C1—N2</td><td rowspan="1" colspan="1">−179.3 (2)</td><td rowspan="1" colspan="1">Co1—N5—C7—N6</td><td rowspan="1" colspan="1">178.6 (2)</td></tr><tr><td rowspan="1" colspan="1">N1—C1—N2—C2</td><td rowspan="1" colspan="1">−0.5 (5)</td><td rowspan="1" colspan="1">N5—C7—N6—C8</td><td rowspan="1" colspan="1">−0.7 (5)</td></tr><tr><td rowspan="1" colspan="1">C1—N2—C2—C3</td><td rowspan="1" colspan="1">−0.1 (5)</td><td rowspan="1" colspan="1">C7—N6—C8—C9</td><td rowspan="1" colspan="1">0.4 (5)</td></tr><tr><td rowspan="1" colspan="1">N2—C2—C3—N1</td><td rowspan="1" colspan="1">0.6 (5)</td><td rowspan="1" colspan="1">N6—C8—C9—N5</td><td rowspan="1" colspan="1">0.0 (5)</td></tr><tr><td rowspan="1" colspan="1">C1—N1—C3—C2</td><td rowspan="1" colspan="1">−0.9 (5)</td><td rowspan="1" colspan="1">C7—N5—C9—C8</td><td rowspan="1" colspan="1">−0.4 (5)</td></tr><tr><td rowspan="1" colspan="1">Co1—N1—C3—C2</td><td rowspan="1" colspan="1">179.3 (3)</td><td rowspan="1" colspan="1">Co1—N5—C9—C8</td><td rowspan="1" colspan="1">−178.4 (3)</td></tr><tr><td rowspan="1" colspan="1">C6—N3—C4—N4</td><td rowspan="1" colspan="1">0.1 (4)</td><td rowspan="1" colspan="1">C12—N7—C10—N8</td><td rowspan="1" colspan="1">−0.1 (5)</td></tr><tr><td rowspan="1" colspan="1">Co1—N3—C4—N4</td><td rowspan="1" colspan="1">−176.3 (3)</td><td rowspan="1" colspan="1">Co1—N7—C10—N8</td><td rowspan="1" colspan="1">177.0 (2)</td></tr><tr><td rowspan="1" colspan="1">N3—C4—N4—C5</td><td rowspan="1" colspan="1">−0.4 (5)</td><td rowspan="1" colspan="1">N7—C10—N8—C11</td><td rowspan="1" colspan="1">0.3 (5)</td></tr><tr><td rowspan="1" colspan="1">C4—N4—C5—C6</td><td rowspan="1" colspan="1">0.5 (5)</td><td rowspan="1" colspan="1">C10—N8—C11—C12</td><td rowspan="1" colspan="1">−0.4 (5)</td></tr><tr><td rowspan="1" colspan="1">N4—C5—C6—N3</td><td rowspan="1" colspan="1">−0.4 (5)</td><td rowspan="1" colspan="1">N8—C11—C12—N7</td><td rowspan="1" colspan="1">0.3 (5)</td></tr><tr><td rowspan="1" colspan="1">C4—N3—C6—C5</td><td rowspan="1" colspan="1">0.2 (5)</td><td rowspan="1" colspan="1">C10—N7—C12—C11</td><td rowspan="1" colspan="1">−0.1 (5)</td></tr><tr><td rowspan="1" colspan="1">Co1—N3—C6—C5</td><td rowspan="1" colspan="1">176.6 (3)</td><td rowspan="1" colspan="1">Co1—N7—C12—C11</td><td rowspan="1" colspan="1">−177.2 (3)</td></tr></table></table-wrap></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, º)</title><p>Im3 = centroïde du cycle imidazole N5/N6/C7-C9</p><table-wrap position="anchor" id="d1e2114"><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">N2—H2<italic>N</italic>···Cl2</td><td rowspan="1" colspan="1">0.86</td><td rowspan="1" colspan="1">2.53</td><td rowspan="1" colspan="1">3.180 (3)</td><td rowspan="1" colspan="1">133</td></tr><tr><td rowspan="1" colspan="1">N4—H4<italic>N</italic>···Cl2<sup>i</sup></td><td rowspan="1" colspan="1">0.86</td><td rowspan="1" colspan="1">2.40</td><td rowspan="1" colspan="1">3.247 (3)</td><td rowspan="1" colspan="1">168</td></tr><tr><td rowspan="1" colspan="1">N6—H6<italic>N</italic>···Cl2<sup>ii</sup></td><td rowspan="1" colspan="1">0.86</td><td rowspan="1" colspan="1">2.40</td><td rowspan="1" colspan="1">3.251 (3)</td><td rowspan="1" colspan="1">169</td></tr><tr><td rowspan="1" colspan="1">N8—H8<italic>N</italic>···Cl1<sup>iii</sup></td><td rowspan="1" colspan="1">0.86</td><td rowspan="1" colspan="1">2.44</td><td rowspan="1" colspan="1">3.254 (3)</td><td rowspan="1" colspan="1">158</td></tr><tr><td rowspan="1" colspan="1">C3—H3···Cl2<sup>iii</sup></td><td rowspan="1" colspan="1">0.93</td><td rowspan="1" colspan="1">2.78</td><td rowspan="1" colspan="1">3.639 (3)</td><td rowspan="1" colspan="1">154</td></tr><tr><td rowspan="1" colspan="1">C4—H4···Cl1<sup>iv</sup></td><td rowspan="1" colspan="1">0.93</td><td rowspan="1" colspan="1">2.78</td><td rowspan="1" colspan="1">3.541 (4)</td><td rowspan="1" colspan="1">140</td></tr><tr><td rowspan="1" colspan="1">C10—H10···Cl2<sup>iii</sup></td><td rowspan="1" colspan="1">0.93</td><td rowspan="1" colspan="1">2.77</td><td rowspan="1" colspan="1">3.657 (3)</td><td rowspan="1" colspan="1">160</td></tr><tr><td rowspan="1" colspan="1">C2—H2···Im3<sup>v</sup></td><td rowspan="1" colspan="1">0.93</td><td rowspan="1" colspan="1">2.82</td><td rowspan="1" colspan="1">3.526 (3)</td><td rowspan="1" colspan="1">134</td></tr></table></table-wrap><p>Symmetry codes: (i) <italic>x</italic>−1/2, −<italic>y</italic>+1/2, <italic>z</italic>+1/2; (ii) <italic>x</italic>−1/2, −<italic>y</italic>+1/2, <italic>z</italic>−1/2; (iii) <italic>x</italic>−1, <italic>y</italic>, <italic>z</italic>; (iv) −<italic>x</italic>+2, −<italic>y</italic>, −<italic>z</italic>+1; (v) −<italic>x</italic>+3/2, <italic>y</italic>+1/2, −<italic>z</italic>+1/2.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Atria, A. 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Les éllipsoïdes ont été définis avec 50% de probabilité.</p></caption><graphic xlink:href="e-71-01185-fig1"></graphic></fig><fig id="fig2" position="float"><label>Figure 2</label><caption><p>Projection de la structure du composé [Co(imidazole)<sub>4</sub>Cl]Cl dans le plan <italic>bc</italic> montrant l’arrangement en couches.</p></caption><graphic xlink:href="e-71-01185-fig2"></graphic></fig><fig id="fig3" position="float"><label>Figure 3</label><caption><p>Cohésion dans une couche du composé [Co(imidazole)<sub>4</sub>Cl]Cl par des liaisons hydrogène N—H⋯Cl.</p></caption><graphic xlink:href="e-71-01185-fig3"></graphic></fig><fig id="fig4" position="float"><label>Figure 4</label><caption><p>Cohésion dans une couche du composé [Co(imidazole)<sub>4</sub>Cl]Cl par des liaisons hydrogène C—H⋯Cl.</p></caption><graphic xlink:href="e-71-01185-fig4"></graphic></fig><fig id="fig5" position="float"><label>Figure 5</label><caption><p>Liaisons entre couches dans la structure du composé [Co(imidazole)<sub>4</sub>Cl]Cl. [Codes de symétrie: (i) −<italic>x</italic> + 3, −<italic>y</italic> + 2, −<italic>z</italic>; (ii) −<italic>x</italic> + 1, −<italic>y</italic> + 2, −<italic>z</italic> + 1; (iii) −<italic>x</italic> + 1, −<italic>y</italic> + 2, −<italic>z</italic> + 1.]</p></caption><graphic xlink:href="e-71-01185-fig5"></graphic></fig><fig id="fig6" position="float"><label>Figure 6</label><caption><p>Spectre d’absorption infra rouge à la température ambiante du composé [Co(imidazole)<sub>4</sub>Cl]Cl.</p></caption><graphic xlink:href="e-71-01185-fig6"></graphic></fig><fig id="fig7" position="float"><label>Figure 7</label><caption><p>Schéma réactionnel des deux étapes de la préparation du composé [Co(imidazole)<sub>4</sub>Cl]Cl.</p></caption><graphic xlink:href="e-71-01185-fig7"></graphic></fig><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Paramtres gomtriques slectionns (, )</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1N3</td><td rowspan="1" colspan="1" align="char" valign="top">1,999(2)</td><td rowspan="1" colspan="1" align="left" valign="top">Co1N1</td><td rowspan="1" colspan="1" align="char" valign="top">2,011(2)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1N5</td><td rowspan="1" colspan="1" align="char" valign="top">2,001(2)</td><td rowspan="1" colspan="1" align="left" valign="top">Co1Cl1</td><td rowspan="1" colspan="1" align="char" valign="top">2,6151(7)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Co1N7</td><td rowspan="1" colspan="1" align="char" valign="top">2,003(2)</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="char" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="char" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="char" valign="top"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N3Co1N5</td><td rowspan="1" colspan="1" align="char" valign="top">174,57(9)</td><td rowspan="1" colspan="1" align="left" valign="top">N7Co1N1</td><td rowspan="1" colspan="1" align="char" valign="top">157,60(9)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N3Co1N7</td><td rowspan="1" colspan="1" align="char" valign="top">89,27(12)</td><td rowspan="1" colspan="1" align="left" valign="top">N3Co1Cl1</td><td rowspan="1" colspan="1" align="char" valign="top">93,01(9)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N5Co1N7</td><td rowspan="1" colspan="1" align="char" valign="top">88,92(11)</td><td rowspan="1" colspan="1" align="left" valign="top">N5Co1Cl1</td><td rowspan="1" colspan="1" align="char" valign="top">92,40(8)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N3Co1N1</td><td rowspan="1" colspan="1" align="char" valign="top">89,46(11)</td><td rowspan="1" colspan="1" align="left" valign="top">N7Co1Cl1</td><td rowspan="1" colspan="1" align="char" valign="top">104,28(7)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N5Co1N1</td><td rowspan="1" colspan="1" align="char" valign="top">90,26(11)</td><td rowspan="1" colspan="1" align="left" valign="top">N1Co1Cl1</td><td rowspan="1" colspan="1" align="char" valign="top">98,13(7)</td></tr></tbody></table></table-wrap><table-wrap id="table2" position="float"><label>Table 2</label><caption><title>Gomtrie des liaisons hydrognes (, )</title><p>Im3 = centrode du cycle imidazole N5/N6/C7C9.</p></caption><table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>H<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>H</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic><italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>H<italic>A</italic></th></tr></thead><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">N2H2<italic>N</italic>Cl2</td><td rowspan="1" colspan="1" align="left" valign="top">0,86</td><td rowspan="1" colspan="1" align="left" valign="top">2,53</td><td rowspan="1" colspan="1" align="left" valign="top">3,180(3)</td><td rowspan="1" colspan="1" align="left" valign="top">133</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N4H4<italic>N</italic>Cl2<sup>i</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0,86</td><td rowspan="1" colspan="1" align="left" valign="top">2,40</td><td rowspan="1" colspan="1" align="left" valign="top">3,247(3)</td><td rowspan="1" colspan="1" align="left" valign="top">168</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N6H6<italic>N</italic>Cl2<sup>ii</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0,86</td><td rowspan="1" colspan="1" align="left" valign="top">2,40</td><td rowspan="1" colspan="1" align="left" valign="top">3,251(3)</td><td rowspan="1" colspan="1" align="left" valign="top">169</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">N8H8<italic>N</italic>Cl1<sup>iii</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0,86</td><td rowspan="1" colspan="1" align="left" valign="top">2,44</td><td rowspan="1" colspan="1" align="left" valign="top">3,254(3)</td><td rowspan="1" colspan="1" align="left" valign="top">158</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C3H3Cl2<sup>iii</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0,93</td><td rowspan="1" colspan="1" align="left" valign="top">2,78</td><td rowspan="1" colspan="1" align="left" valign="top">3,639(3)</td><td rowspan="1" colspan="1" align="left" valign="top">154</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C4H4Cl1<sup>iv</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0,93</td><td rowspan="1" colspan="1" align="left" valign="top">2,78</td><td rowspan="1" colspan="1" align="left" valign="top">3,541(4)</td><td rowspan="1" colspan="1" align="left" valign="top">140</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C10H10Cl2<sup>iii</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0,93</td><td rowspan="1" colspan="1" align="left" valign="top">2,77</td><td rowspan="1" colspan="1" align="left" valign="top">3,657(3)</td><td rowspan="1" colspan="1" align="left" valign="top">160</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">C2H2Im3<sup>v</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0,93</td><td rowspan="1" colspan="1" align="left" valign="top">2,82</td><td rowspan="1" colspan="1" align="left" valign="top">3,526(3)</td><td rowspan="1" colspan="1" align="left" valign="top">134</td></tr></tbody></table><table-wrap-foot><p>Codes de symtrie: (i) <inline-formula><inline-graphic xlink:href="e-71-01185-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-71-01185-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-71-01185-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-71-01185-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (v) <inline-formula><inline-graphic xlink:href="e-71-01185-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap><table-wrap id="table3" position="float"><label>Table 3</label><caption><title>Dtails exprimentaux</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="2" align="left" valign="top">Donnes crystallines</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Formule chimique</td><td rowspan="1" colspan="1" align="left" valign="top">[CoCl(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>]Cl</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">402,16</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Systme cristallin, groupe d’espace</td><td rowspan="1" colspan="1" align="left" valign="top">Monoclinique, <italic>P</italic>2<sub>1</sub>/<italic>n</italic></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Temprature (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> ()</td><td rowspan="1" colspan="1" align="left" valign="top">8,8665(3), 13,3043(6), 13,9154(5)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> ()</td><td rowspan="1" colspan="1" align="left" valign="top">89,998(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">1641,50(11)</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">Type de rayonnement</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">1,38</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Taille des cristaux (mm)</td><td rowspan="1" colspan="1" align="left" valign="top">0,22 0,12 0,10</td></tr><tr><td rowspan="1" colspan="2" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="2" align="left" valign="top">Collection de donnes</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Diffractomtre</td><td rowspan="1" colspan="1" align="left" valign="top">Bruker SMART CCD area detector</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Correction d’absorption</td><td rowspan="1" colspan="1" align="left" valign="top">Multi-scan (<italic>SADABS</italic>; Bruker, 1998<xref ref-type="bibr" rid="bb4"> ▸</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">0,840, 0,882</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Nombre de rflexions mesures, indpendantes et observes [<italic>I</italic> > 2(<italic>I</italic>)]</td><td rowspan="1" colspan="1" align="left" valign="top">2915, 2915, 2705</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">0,023</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">0,618</td></tr><tr><td rowspan="1" colspan="2" align="left" valign="top"> </td></tr><tr><td rowspan="1" colspan="2" align="left" valign="top">Affinement</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">0,027, 0,072, 1,09</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Nombre de rflexions</td><td rowspan="1" colspan="1" align="left" valign="top">2915</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Nombre de paramtres</td><td rowspan="1" colspan="1" align="left" valign="top">209</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Traitement des atome H </td><td rowspan="1" colspan="1" align="left" valign="top">H-atom paramtres contraints</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">0,40, 0,29</td></tr></tbody></table><table-wrap-foot><p>Programmes informatiques: <italic>SMART</italic> et <italic>SAINT</italic> (Bruker, 1998<xref ref-type="bibr" rid="bb4"> ▸</xref>), <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb19"> ▸</xref>), <italic>SHELXL2013</italic> (Sheldrick, 2015<xref ref-type="bibr" rid="bb20"> ▸</xref>), <italic>DIAMOND</italic> (Brandenburg Putz, 1999<xref ref-type="bibr" rid="bb3"> ▸</xref>), <italic>WinGX</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb7"> ▸</xref>) et <italic>PLATON</italic> (Spek, 2009<xref ref-type="bibr" rid="bb21"> ▸</xref>).</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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