Pub Date : 2024-09-01DOI: 10.1107/S2414314624008885
Yb2Te3O9 is isotypic with Tm2Te3O9 and Lu2Te3O9 and crystallizes in the C-type modification of Ln2Te3O9 compounds.
The title compound, diytterbium enneaoxidotritellurate(IV), was obtained in its C-type crystal structure from the binary oxides at 1073 K using a CsCl flux. It crystallizes isotypically with C-type Tm2Te3O9 and Lu2Te3O9, closing this gap of knowledge.
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在 1073 K 的温度下，利用 CsCl 助熔剂从二元氧化物中获得了 C 型晶体结构的标题化合物--烯氧化三碲酸二镱(IV)。它与 C 型 Tm2Te3O9 和 Lu2Te3O9 的晶体同型，从而填补了这一知识空白。
{"title":"C-type Yb2Te3O9","authors":"","doi":"10.1107/S2414314624008885","DOIUrl":"10.1107/S2414314624008885","url":null,"abstract":"<div><div>Yb<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> is isotypic with Tm<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and Lu<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and crystallizes in the <em>C</em>-type modification of <em>Ln</em><sub>2</sub>Te<sub>3</sub>O<sub>9</sub> compounds.</div></div><div><div>The title compound, diytterbium enneaoxidotritellurate(IV), was obtained in its <em>C</em>-type crystal structure from the binary oxides at 1073 K using a CsCl flux. It crystallizes isotypically with <em>C</em>-type Tm<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and Lu<sub>2</sub>Te<sub>3</sub>O<sub>9</sub>, closing this gap of knowledge.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (180KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451026/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2414314624009064
The title dinuclear and centrosymmetric complex molecule exhibits a highly distorted octahedral O4N2 coordination set about the central zinc(II) atom.
The title compound, [Zn2(C6H8O4)2(C10H9N3)2]·3H2O or {Zn2[(C5H4N)2NH]2[μ-(CH2)4(COO)2]2}·3H2O, was separated from the solvothermal reaction of zinc(II) sulfate heptahydrate, 2,2′-dipyridylamine and sodium adipate. The dinuclear metal complex has a centrosymmetric structure, with the ZnII atom adopting a highly distorted octahedral coordination sphere composed of four oxygen atoms from bridging adipato ligands and two pyridine nitrogen atoms. In the crystal, the title compound aggregates into a tri-periodic supramolecular structure through intermolecular hydrogen-bonding networks of the form O—H⋯O and N—H⋯O.
{"title":"Di-μ-adipato-κ4O1,O1′:O6,O6′-bis[(2,2′-dipyridylamine-κ2N,N′)zinc(II)] trihydrate","authors":"","doi":"10.1107/S2414314624009064","DOIUrl":"10.1107/S2414314624009064","url":null,"abstract":"<div><div>The title dinuclear and centrosymmetric complex molecule exhibits a highly distorted octahedral O<sub>4</sub>N<sub>2</sub> coordination set about the central zinc(II) atom.</div></div><div><div>The title compound, [Zn<sub>2</sub>(C<sub>6</sub>H<sub>8</sub>O<sub>4</sub>)<sub>2</sub>(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>2</sub>]·3H<sub>2</sub>O or {Zn<sub>2</sub>[(C<sub>5</sub>H<sub>4</sub>N)<sub>2</sub>NH]<sub>2</sub>[μ-(CH<sub>2</sub>)<sub>4</sub>(COO)<sub>2</sub>]<sub>2</sub>}·3H<sub>2</sub>O, was separated from the solvothermal reaction of zinc(II) sulfate heptahydrate, 2,2′-dipyridylamine and sodium adipate. The dinuclear metal complex has a centrosymmetric structure, with the Zn<sup>II</sup> atom adopting a highly distorted octahedral coordination sphere composed of four oxygen atoms from bridging adipato ligands and two pyridine nitrogen atoms. In the crystal, the title compound aggregates into a tri-periodic supramolecular structure through intermolecular hydrogen-bonding networks of the form O—H⋯O and N—H⋯O.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (235KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451035/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383075","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2414314624008848
In the title compound, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules.
In the title compound, C21H27BF2N2O4, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules. Some optical properties are presented.
{"title":"Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate","authors":"","doi":"10.1107/S2414314624008848","DOIUrl":"10.1107/S2414314624008848","url":null,"abstract":"<div><div>In the title compound, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules.</div></div><div><div>In the title compound, C<sub>21</sub>H<sub>27</sub>BF<sub>2</sub>N<sub>2</sub>O<sub>4</sub>, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules. Some optical properties are presented.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (186KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451027/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2414314624008666
The crystal structure of a pyrazole chalcone is reported.
In the title compound, C26H22N2O3, the dihedral angle between the benzene and pyrazole rings of the chalcone unit is 88.3 (1)°. The pyrazole ring has two attached phenyl rings that form dihedral angles with the pyrazole ring of 22.6 (2) and 40.0 (1)°. In the crystal, pairwise C—H⋯O hydrogen bonds generate R22(20) inversion dimers.
{"title":"(E)-1-(3,4-Dimethoxyphenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one","authors":"","doi":"10.1107/S2414314624008666","DOIUrl":"10.1107/S2414314624008666","url":null,"abstract":"<div><div>The crystal structure of a pyrazole chalcone is reported.</div></div><div><div>In the title compound, C<sub>26</sub>H<sub>22</sub>N<sub>2</sub>O<sub>3</sub>, the dihedral angle between the benzene and pyrazole rings of the chalcone unit is 88.3 (1)°. The pyrazole ring has two attached phenyl rings that form dihedral angles with the pyrazole ring of 22.6 (2) and 40.0 (1)°. In the crystal, pairwise C—H⋯O hydrogen bonds generate <em>R</em><sup>2</sup><sub>2</sub>(20) inversion dimers.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (250KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451031/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S241431462400885X
The single-crystal structure elucidation of diplodiatoxin, a toxic metabolite of Diplodia maydis, is described.
The molecular structure of C18H28O4, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral P43212 space group with one molecule in the asymmetric unit.
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本文描述了 C18H28O4（(+)-二氯靛红毒素）的分子结构，并通过单晶 X 射线衍射证实了二氯靛红毒素结构的绝对构型。双氯靛红在手性 P43212 空间群中结晶，不对称单元中有一个分子。
{"title":"(1R,2S,4aR,6S,8R,8aS)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid","authors":"","doi":"10.1107/S241431462400885X","DOIUrl":"10.1107/S241431462400885X","url":null,"abstract":"<div><div>The single-crystal structure elucidation of diplodiatoxin, a toxic metabolite of <em>Diplodia maydis</em>, is described.</div></div><div><div>The molecular structure of C<sub>18</sub>H<sub>28</sub>O<sub>4</sub>, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral <em>P</em>4<sub>3</sub>2<sub>1</sub>2 space group with one molecule in the asymmetric unit.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (422KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451037/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2414314624008903
Ti4Fe2C0.82O0.18 is the first example where C and O atoms co-occupy the same site in filled Ti2Fe structures.
The phase with composition Ti4Fe2C0.82O0.18, tetratitanium diiron carbide oxide, was unexpectedly synthesized by high-pressure sintering (HPS) of a stoichiometric mixture with nominal composition Ti2Fe. The Ti4Fe2C0.82O0.18 phase crystallizes in the Fd
m space group and can be considered as the Ti2Fe structure filled with C and O atoms co-occupying the same octahedral void [occupancy ratio 0.82 (7):0.18 (7)]. The Ti4Fe2C0.82O0.18 phase is isotypic with Ti4Ni2C and Ti4Fe2O0.407, and is the first example where C and O atoms co-occupy the same site in filled Ti2Fe structures.
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通过高压烧结（HPS）标称成分为 Ti2Fe 的化学计量混合物，意外合成了成分为 Ti4Fe2C0.82O0.18 的四钛二铁碳化物相。Ti4Fe2C0.82O0.18 相在 Fd m 空间群中结晶，可视为填充了 C 原子和 O 原子的 Ti2Fe 结构，它们共同占据同一个八面体空隙[占据比为 0.82 (7):0.18 (7)]。Ti4Fe2C0.82O0.18 相与 Ti4Ni2C 和 Ti4Fe2O0.407 同型，是填充 Ti2Fe 结构中 C 原子和 O 原子共占同一位点的第一个实例。
{"title":"Ti4Fe2C0.82O0.18","authors":"","doi":"10.1107/S2414314624008903","DOIUrl":"10.1107/S2414314624008903","url":null,"abstract":"<div><div>Ti<sub>4</sub>Fe<sub>2</sub>C<sub>0.82</sub>O<sub>0.18</sub> is the first example where C and O atoms co-occupy the same site in filled Ti<sub>2</sub>Fe structures.</div></div><div><div>The phase with composition Ti<sub>4</sub>Fe<sub>2</sub>C<sub>0.82</sub>O<sub>0.18</sub>, tetratitanium diiron carbide oxide, was unexpectedly synthesized by high-pressure sintering (HPS) of a stoichiometric mixture with nominal composition Ti<sub>2</sub>Fe. The Ti<sub>4</sub>Fe<sub>2</sub>C<sub>0.82</sub>O<sub>0.18</sub> phase crystallizes in the <em>Fd</em><blockquote><div><figure><img></figure></div></blockquote><em>m</em> space group and can be considered as the Ti<sub>2</sub>Fe structure filled with C and O atoms co-occupying the same octahedral void [occupancy ratio 0.82 (7):0.18 (7)]. The Ti<sub>4</sub>Fe<sub>2</sub>C<sub>0.82</sub>O<sub>0.18</sub> phase is isotypic with Ti<sub>4</sub>Ni<sub>2</sub>C and Ti<sub>4</sub>Fe<sub>2</sub>O<sub>0.407</sub>, and is the first example where C and O atoms co-occupy the same site in filled Ti<sub>2</sub>Fe structures.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (272KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451028/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2414314624008496
[Co(C9H8N2)(N3)2]n exhibits a distorted octahedral coordination geometry. Bridging azide ligands result in chains along [100].
The title coordination polymer, [Co(N3)2(C9H8N2)]n, was synthesized solvothermally. The CoII atom exhibits a distorted octahedral [CoN6] coordination geometry with a bidentate 8-aminoquinoline ligand and four azide ligands. Bridging azide ligands result in chains extending along [100]. N—H⋯N hydrogen bonds join the chains to give an extended structure with sheets parallel to (002).
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标题配位聚合物 [Co(N3)2(C9H8N2)] n 是通过溶解热合成的。CoII 原子与一个双阳8-氨基喹啉配体和四个叠氮配体呈扭曲的八面体[CoN6]配位几何结构。桥接的叠氮配体导致链沿着 [100] 延伸。N-H⋯N 氢键将这些链连接起来，形成与 (002) 平行的片状延伸结构。
{"title":"catena-Poly[[(8-aminoquinoline)cobalt(II)]-di-μ-azido]","authors":"","doi":"10.1107/S2414314624008496","DOIUrl":"10.1107/S2414314624008496","url":null,"abstract":"<div><div>[Co(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)(N<sub>3</sub>)<sub>2</sub>]<sub>n</sub> exhibits a distorted octahedral coordination geometry. Bridging azide ligands result in chains along [100].</div></div><div><div>The title coordination polymer, [Co(N<sub>3</sub>)<sub>2</sub>(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)]<sub>n</sub>, was synthesized solvothermally. The Co<sup>II</sup> atom exhibits a distorted octahedral [CoN<sub>6</sub>] coordination geometry with a bidentate 8-aminoquinoline ligand and four azide ligands. Bridging azide ligands result in chains extending along [100]. N—H⋯N hydrogen bonds join the chains to give an extended structure with sheets parallel to (002).<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (267KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451032/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383072","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2414314624008939
The title compound is an example for a chiral-at-metal complex, with the RuIII atom having an octahedral coordination environment by three bidentate ligands.
The title compound, [Ru(C12H14NO2)2(C12H8N2)]PF6 crystallizes in the tetragonal Sohnke space group P41212. The two bidentate chiral salicyloxazoline ligands and the phenanthroline co-ligand coordinate to the central RuIII atom through N,O and N,N atom pairs to form bite angles of 89.76 (15) and 79.0 (2)°, respectively. The octahedral coordination of the bidentate ligands leads to a propeller-like shape, which induces metal-centered chirality onto the complex, with a right-handed (Δ) absolute configuration [the Flack parameter value is −0.003 (14)]. Both the complex cation and the disordered PF6− counter-anion are located on twofold rotation axes. Apart from Coulombic forces, the crystal cohesion is ensured by non-classical C—H⋯O and C—H⋯F interactions.
{"title":"Δ-Bis[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato-κ2N,O1](1,10-phenanthroline-κ2N,N′)ruthenium(III) hexafluoridophosphate","authors":"","doi":"10.1107/S2414314624008939","DOIUrl":"10.1107/S2414314624008939","url":null,"abstract":"<div><div>The title compound is an example for a chiral-at-metal complex, with the Ru<sup>III</sup> atom having an octahedral coordination environment by three bidentate ligands.</div></div><div><div>The title compound, [Ru(C<sub>12</sub>H<sub>14</sub>NO<sub>2</sub>)<sub>2</sub>(C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>)]PF<sub>6</sub> crystallizes in the tetragonal Sohnke space group <em>P</em>4<sub>1</sub>2<sub>1</sub>2. The two bidentate chiral salicyloxazoline ligands and the phenanthroline co-ligand coordinate to the central Ru<sup>III</sup> atom through N,O and N,N atom pairs to form bite angles of 89.76 (15) and 79.0 (2)°, respectively. The octahedral coordination of the bidentate ligands leads to a propeller-like shape, which induces metal-centered chirality onto the complex, with a right-handed (Δ) absolute configuration [the Flack parameter value is −0.003 (14)]. Both the complex cation and the disordered PF<sub>6</sub><sup>−</sup> counter-anion are located on twofold rotation axes. Apart from Coulombic forces, the crystal cohesion is ensured by non-classical C—H⋯O and C—H⋯F interactions.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (545KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451036/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2414314624009416
A new triazole-based N-heterocyclic carbene cationic iridium(I) complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C8H12)(C18H15P)(C8H15N3)][BF4]·0.5CH2Cl2, has been structurally characterized.
A new triazole-based N-heterocyclic carbene IrI cationic complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C8H12)(C8H15N3)(C18H15P)]BF4·0.5CH2Cl2, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one dichloromethane solvent molecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the IrI atom, formed by a bidentate cycloocta-1,5,diene (COD) ligand, a triphenylphosphane ligand, and an N-heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding interactions that orient the tetrafluoridoborate anions with respect to the IrI complex molecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. The structure was refined as a non-merohedral twin, and one of the COD molecules is statistically disordered.
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我们合成了一种新的三唑基 N-杂环碳烯 IrI 阳离子络合物，它具有一个四氟硼酸阳离子和半溶解的二氯甲烷，即 [Ir(C8H12)(C8H15N3)(C18H15P)]BF4-0.5CH2Cl2 ，并对其进行了结构表征。不对称单元中有两个独立的离子对，每两个离子对有一个二氯甲烷溶剂分子。阳离子配合物在 IrI 原子周围呈现扭曲的方平面构象，由一个双叉环辛烷-1,5,二烯（COD）配体、一个三苯基膦烷配体和一个 N-杂环碳烯（NHC）形成。四氟硼酸阴离子与 IrI 复合物分子结构之间存在若干紧密的非标准 H⋯F 氢键相互作用。该复合物在转移加氢反应中显示出良好的催化活性。该复合物的结构被细化为一个非斜面孪晶，其中一个 COD 晶胞在统计上是无序的。
{"title":"[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate","authors":"","doi":"10.1107/S2414314624009416","DOIUrl":"10.1107/S2414314624009416","url":null,"abstract":"<div><div>A new triazole-based <em>N</em>-heterocyclic carbene cationic iridium(I) complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>18</sub>H<sub>15</sub>P)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)][BF<sub>4</sub>]·0.5CH<sub>2</sub>Cl<sub>2</sub>, has been structurally characterized.</div></div><div><div>A new triazole-based <em>N</em>-heterocyclic carbene Ir<sup>I</sup> cationic complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>·0.5CH<sub>2</sub>Cl<sub>2</sub>, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one dichloromethane solvent molecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the Ir<sup>I</sup> atom, formed by a bidentate cycloocta-1,5,diene (COD) ligand, a triphenylphosphane ligand, and an <em>N</em>-heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding interactions that orient the tetrafluoridoborate anions with respect to the Ir<sup>I</sup> complex molecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. The structure was refined as a non-merohedral twin, and one of the COD molecules is statistically disordered.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (301KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451034/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2414314624008599
The title iridium complex is the first X-ray characterized compound including both 1-phenylisoquinoline and 2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline ligands.
The title compound, [Ir(C15H10N)2(C19H12N4)]PF6·CH3OH, crystallizes in the C2/c space group with one monocationic iridium complex, one hexafluoridophosphate anion, and one methanol solvent molecule of crystallization in the asymmetric unit, all in general positions. The anion and solvent are linked to the iridium complex cation via hydrogen bonding. All bond lengths and angles fall into expected ranges compared to similar compounds.
{"title":"Bis[2-(isoquinolin-1-yl)phenyl-κ2N,C1](2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline-κ2N,N′)iridium(III) hexafluoridophosphate methanol monosolvate","authors":"","doi":"10.1107/S2414314624008599","DOIUrl":"10.1107/S2414314624008599","url":null,"abstract":"<div><div>The title iridium complex is the first X-ray characterized compound including both 1-phenylisoquinoline and 2-phenyl-1<em>H</em>-imidazo[4,5-<em>f</em>][1,10]phenanthroline ligands.</div></div><div><div>The title compound, [Ir(C<sub>15</sub>H<sub>10</sub>N)<sub>2</sub>(C<sub>19</sub>H<sub>12</sub>N<sub>4</sub>)]PF<sub>6</sub>·CH<sub>3</sub>OH, crystallizes in the <em>C</em>2/<em>c</em> space group with one monocationic iridium complex, one hexafluoridophosphate anion, and one methanol solvent molecule of crystallization in the asymmetric unit, all in general positions. The anion and solvent are linked to the iridium complex cation <em>via</em> hydrogen bonding. All bond lengths and angles fall into expected ranges compared to similar compounds.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (253KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451029/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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