Pub Date : 2024-07-01DOI: 10.1107/S2414314624006308
Yun-Yun Zheng , De-Sen Su , Qing-Hua Yao , Min-Min Huang
The reaction of 2-(benzotriazol-1-yl) acetic acid with CoCl2 at room temperature in ethanol generates the title three-dimensional cobalt-based coordination polymer.
In the title compound, [Co(C8H6N3O2)Cl(C2H5OH)]n, the CoII atoms adopt octahedral trans-CoN2O4 and tetrahedral CoCl2O2 coordination geometries (site symmetries and m, respectively). The bridging μ3-O:O:N 2-(benzotriazol-1-yl)acetato ligands connect the octahedral cobalt nodes into (010) sheets and the CoCl2 fragments link the sheets into a tri-periodic network. The structure displays O—H⋯O hydrogen bonding and the ethanol molecule is disordered over two orientations.
{"title":"Poly[[μ3-2-(benzotriazol-1-yl)acetato-κ3O:O′:N3]chlorido(ethanol-κO)cobalt(II)]","authors":"Yun-Yun Zheng , De-Sen Su , Qing-Hua Yao , Min-Min Huang","doi":"10.1107/S2414314624006308","DOIUrl":"10.1107/S2414314624006308","url":null,"abstract":"<div><p>The reaction of 2-(benzotriazol-1-yl) acetic acid with CoCl<sub>2</sub> at room temperature in ethanol generates the title three-dimensional cobalt-based coordination polymer.</p></div><div><p>In the title compound, [Co(C<sub>8</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)Cl(C<sub>2</sub>H<sub>5</sub>OH)]<sub>n</sub>, the Co<sup>II</sup> atoms adopt octahedral <em>trans</em>-CoN<sub>2</sub>O<sub>4</sub> and tetrahedral CoCl<sub>2</sub>O<sub>2</sub> coordination geometries (site symmetries <figure><img></figure> and <em>m</em>, respectively). The bridging μ<sub>3</sub>-<em>O</em>:<em>O</em>:<em>N</em> 2-(benzotriazol-1-yl)acetato ligands connect the octahedral cobalt nodes into (010) sheets and the CoCl<sub>2</sub> fragments link the sheets into a tri-periodic network. The structure displays O—H⋯O hydrogen bonding and the ethanol molecule is disordered over two orientations.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (382KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141674497","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 : 2024-07-01DOI: 10.1107/S2414314624007041
Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan
A new neutral triazole-based N-heterocyclic carbene rhodium(I) complex [RhCl(C8H12)(C8H15N3)], has been synthesized and structurally characterized. The complex crystallizes with two molecules in the asymmetric unit. The rhodium center has a distorted square-planar conformation, formed by a cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene (NHC) ligand, and a chloride ligand.
A new neutral triazole-based N-heterocyclic carbene rhodium(I) complex [RhCl(C8H12)(C8H15N3)], has been synthesized and structurally characterized. The complex crystallizes with two molecules in the asymmetric unit. The central rhodium(I) atom has a distorted square-planar coordination environment, formed by a cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene (NHC) ligand, and a chlorido ligand. The bond lengths are unexceptional. A weak intermolecular non-standard hydrogen-bonding interaction exists between the chlorido and NHC ligands.
{"title":"Chlorido[(1,2,5,6-η)-cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)rhodium(I)","authors":"Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan","doi":"10.1107/S2414314624007041","DOIUrl":"10.1107/S2414314624007041","url":null,"abstract":"<div><p>A new neutral triazole-based N-heterocyclic carbene rhodium(I) complex [RhCl(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)], has been synthesized and structurally characterized. The complex crystallizes with two molecules in the asymmetric unit. The rhodium center has a distorted square-planar conformation, formed by a cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene (NHC) ligand, and a chloride ligand.</p></div><div><p>A new neutral triazole-based N-heterocyclic carbene rhodium(I) complex [RhCl(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)], has been synthesized and structurally characterized. The complex crystallizes with two molecules in the asymmetric unit. The central rhodium(I) atom has a distorted square-planar coordination environment, formed by a cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene (NHC) ligand, and a chlorido ligand. The bond lengths are unexceptional. A weak intermolecular non-standard hydrogen-bonding interaction exists between the chlorido and NHC ligands.<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></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141810255","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 : 2024-07-01DOI: 10.1107/S2414314624006679
Lamine Yaffa , Dame Seye , Antoine Blaise Kama , Assane Toure , Cheikh Abdoul Khadir Diop
The title compound is a binuclear complex of molybdenum with a ethylenediaminetretraacetate ligand bridging two MoO3 units.
The title compound, (C2H10N2)2[(C10H12N2O8)(MoO3)2]·4H2O, which crystallizes in the monoclinic C2/c space group, was obtained by mixing molybdenum oxide, ethylenediamine and ethylenediaminetetraacetic acid (H4edta) in a 2:4:1 ratio. The complex anion contains two MoO3 units bridged by an edta4− anion. The midpoint of the central C—C bond of the edta4− anion is located on a crystallographic inversion centre. The independent Mo atom is tridentately coordinated by a nitrogen atom and two carboxylate groups of the edta4− ligand, together with the three oxo ligands, producing a distorted octahedral coordination environment. In the three-dimensional supramolecular crystal structure, the dinuclear anions, the organoammonium counter-ions and the solvent water molecules are linked by N—H⋯Ow, N—H⋯Oedta and O—H⋯O hydrogen bonds.
{"title":"Bis(ethylenediammonium) μ-ethylenediaminetetraacetato-1κ3O,N,O′:2κ3O′′,N′,O′′′-bis[trioxidomolybdate(VI)] tetrahydrate","authors":"Lamine Yaffa , Dame Seye , Antoine Blaise Kama , Assane Toure , Cheikh Abdoul Khadir Diop","doi":"10.1107/S2414314624006679","DOIUrl":"10.1107/S2414314624006679","url":null,"abstract":"<div><p>The title compound is a binuclear complex of molybdenum with a ethylenediaminetretraacetate ligand bridging two MoO<sub>3</sub> units.</p></div><div><p>The title compound, (C<sub>2</sub>H<sub>10</sub>N<sub>2</sub>)<sub>2</sub>[(C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>8</sub>)(MoO<sub>3</sub>)<sub>2</sub>]·4H<sub>2</sub>O, which crystallizes in the monoclinic <em>C</em>2/<em>c</em> space group, was obtained by mixing molybdenum oxide, ethylenediamine and ethylenediaminetetraacetic acid (H<sub>4</sub>edta) in a 2:4:1 ratio. The complex anion contains two MoO<sub>3</sub> units bridged by an edta<sup>4−</sup> anion. The midpoint of the central C—C bond of the edta<sup>4−</sup> anion is located on a crystallographic inversion centre. The independent Mo atom is tridentately coordinated by a nitrogen atom and two carboxylate groups of the edta<sup>4−</sup> ligand, together with the three oxo ligands, producing a distorted octahedral coordination environment. In the three-dimensional supramolecular crystal structure, the dinuclear anions, the organoammonium counter-ions and the solvent water molecules are linked by N—H⋯O<sub>w</sub>, N—H⋯O<sub>edta</sub> and O—H⋯O hydrogen bonds.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (300KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141652964","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 : 2024-07-01DOI: 10.1107/S2414314624006576
Danielle Smith , George N. Harakas
The title compound is a ruthenium–gallium metal cluster. The ruthenium and gallium have a direct metal–metal bond with a length of 2.4575 (2) Å.
The title compound, [RuGa2Cl6(C7H8)(CO)2] or [(CO)2(GaCl2)(η6-toluene)Ru]+[GaCl4]−, was isolated from the reaction of Ga2Cl4 with diphenylsilanediol in toluene, followed by the addition of Ru3(CO)12. The compound contains a ruthenium–gallium metal–metal bond with a length of 2.4575 (2) Å.
标题化合物[RuGa2Cl6(C7H8)(CO)2]或[(CO)2(GaCl2)(η6-甲苯)Ru]+[GaCl4]-是从 Ga2Cl4 与二苯基硅二醇在甲苯中的反应中分离出来的,随后加入了 Ru3(CO)12。该化合物含有一个长度为 2.4575 (2) Å 的钌镓金属-金属键。
{"title":"Dicarbonyl-1κ2C-μ-chlorido-2:3κ2Cl:Cl-pentachlorido-2κ2Cl,3κ3Cl-[1(η6)-toluene]digallium(III)ruthenium(I)(Ru—Ga)","authors":"Danielle Smith , George N. Harakas","doi":"10.1107/S2414314624006576","DOIUrl":"10.1107/S2414314624006576","url":null,"abstract":"<div><p>The title compound is a ruthenium–gallium metal cluster. The ruthenium and gallium have a direct metal–metal bond with a length of 2.4575 (2) Å.</p></div><div><p>The title compound, [RuGa<sub>2</sub>Cl<sub>6</sub>(C<sub>7</sub>H<sub>8</sub>)(CO)<sub>2</sub>] or [(CO)<sub>2</sub>(GaCl<sub>2</sub>)(η<sup>6</sup>-toluene)Ru]<sup>+</sup>[GaCl<sub>4</sub>]<sup>−</sup>, was isolated from the reaction of Ga<sub>2</sub>Cl<sub>4</sub> with diphenylsilanediol in toluene, followed by the addition of Ru<sub>3</sub>(CO)<sub>12</sub>. The compound contains a ruthenium–gallium metal–metal bond with a length of 2.4575 (2) Å.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (242KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141665942","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 : 2024-07-01DOI: 10.1107/S241431462400720X
Monsuru T. Kelani , Alfred Muller , Koop Lammertsma
The title compound, [Ru(C12H14NO2)Cl(η6-C6H6)], exhibits a half-sandwich tripod stand structure and crystallizes in the orthorhombic space group P212121. The arene group is η6 π-coordinated to the Ru atom with a centroid-to-metal distance of 1.6590 (5) Å, with the (S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolate chelate ligand forming a bite angle of 86.88 (19)° through its N and phenolate O atoms.
The title compound, [Ru(C12H14NO2)Cl(η6-C6H6)], exhibits a half-sandwich tripod stand structure and crystallizes in the orthorhombic space group P212121. The arene group is η6 π-coordinated to the Ru atom with a centroid-to-metal distance of 1.6590 (5) Å, with the (S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolate chelate ligand forming a bite angle of 86.88 (19)° through its N and phenolate O atoms. The pseudo-octahedral geometry assumed by the complex is completed by a chloride ligand. The coordination of the optically pure bidentate ligand induces metal centered chirality onto the complex with a Flack parameter of −0.056.
{"title":"(η6-Benzene)chlorido[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato]ruthenium(II)","authors":"Monsuru T. Kelani , Alfred Muller , Koop Lammertsma","doi":"10.1107/S241431462400720X","DOIUrl":"10.1107/S241431462400720X","url":null,"abstract":"<div><p>The title compound, [Ru(C<sub>12</sub>H<sub>14</sub>NO<sub>2</sub>)Cl(η<sup>6</sup>-C<sub>6</sub>H<sub>6</sub>)], exhibits a half-sandwich tripod stand structure and crystallizes in the orthorhombic space group <em>P</em>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>. The arene group is η<sup>6</sup> π-coordinated to the Ru atom with a centroid-to-metal distance of 1.6590 (5) Å, with the (<em>S</em>)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolate chelate ligand forming a bite angle of 86.88 (19)° through its N and phenolate O atoms.</p></div><div><p>The title compound, [Ru(C<sub>12</sub>H<sub>14</sub>NO<sub>2</sub>)Cl(η<sup>6</sup>-C<sub>6</sub>H<sub>6</sub>)], exhibits a half-sandwich tripod stand structure and crystallizes in the orthorhombic space group <em>P</em>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>. The arene group is η<sup>6</sup> π-coordinated to the Ru atom with a centroid-to-metal distance of 1.6590 (5) Å, with the (<em>S</em>)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolate chelate ligand forming a bite angle of 86.88 (19)° through its N and phenolate O atoms. The pseudo-octahedral geometry assumed by the complex is completed by a chloride ligand. The coordination of the optically pure bidentate ligand induces metal centered chirality onto the complex with a Flack parameter of −0.056.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (307KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141801748","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 : 2024-06-01DOI: 10.1107/S241431462400590X
Edward A. Wetzel , Sergey Lindeman , William A. Donaldson , W. T. A. Harrison (Editor)
In the title compound, the O atom of the epoxide group has a pseudoaxial orientation and the dihedral angle between the cyclohexyl and benzene rings is 85.80 (8)°. The C—O—Si—Ct (t = tert-butyl) torsion angle is −177.40 (14)°. In the crystal, pairwise C—H⋯O links connect the molecules into inversion dimers featuring (8) loops.
The title compound, C19H30O2Si, has triclinic (P) symmetry at 100 K. The O atom of the epoxide group has a pseudoaxial orientation and the dihedral angle between the cyclohexyl and benzene rings is 85.80 (8)°. The C—O—Si—Ct (t = tert-butyl) torsion angle is −177.40 (14)°. In the crystal, pairwise C—H⋯O links connect the molecules into inversion dimers featuring R22(8) loops.
标题化合物 C19H30O2Si 在 100 K 时具有三菱(P)对称性。环氧基团的 O 原子具有假轴向,环己基和苯环之间的二面角为 85.80 (8)°。C-O-Si-C t(t = 叔丁基)扭转角为-177.40 (14)°。在晶体中,成对的 C-H⋯O 链接将分子结构连接成具有 R 2 2(8)环的反转二聚体。
{"title":"6-[4-(tert-Butyldimethylsilyloxy)phenyl]-1-oxaspiro[2.5]heptane","authors":"Edward A. Wetzel , Sergey Lindeman , William A. Donaldson , W. T. A. Harrison (Editor)","doi":"10.1107/S241431462400590X","DOIUrl":"10.1107/S241431462400590X","url":null,"abstract":"<div><p>In the title compound, the O atom of the epoxide group has a pseudoaxial orientation and the dihedral angle between the cyclohexyl and benzene rings is 85.80 (8)°. The C—O—Si—C<sub>t</sub> (<em>t</em> = <em>tert</em>-butyl) torsion angle is −177.40 (14)°. In the crystal, pairwise C—H⋯O links connect the molecules into inversion dimers featuring <figure><img></figure>(8) loops.</p></div><div><p>The title compound, C<sub>19</sub>H<sub>30</sub>O<sub>2</sub>Si, has triclinic (<em>P</em><figure><img></figure>) symmetry at 100 K. The O atom of the epoxide group has a pseudoaxial orientation and the dihedral angle between the cyclohexyl and benzene rings is 85.80 (8)°. The C—O—Si—C<sub>t</sub> (<em>t</em> = <em>tert</em>-butyl) torsion angle is −177.40 (14)°. In the crystal, pairwise C—H⋯O links connect the molecules into inversion dimers featuring <em>R</em><sup>2</sup><sub>2</sub>(8) loops.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (200KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223687/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556417","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 : 2024-06-01DOI: 10.1107/S2414314624006126
Benjamin L. Weare , Sean Hoggett , William J. Cull , Stephen P. Argent , Andrei N. Khlobystov , Paul D. Brown , I. Brito (Editor)
Determination of the structure of benzene-1,2,4,5-tetrol
The crystal structure of the title compound was determined at 120 K. It crystallizes in the triclinic space group P with four independent molecules in the asymmetric unit. In the crystal, each symmetry-unique molecule forms π–π stacks on itself, giving four unique π–π stacking interactions. Intermolecular hydrogen bonding is observed between each pair of independent molecules, where each hydroxy group can act as a hydrogen-bond donor and acceptor.
标题化合物的晶体结构是在 120 K 下测定的。它在三菱空间群 P 中结晶,不对称单元中有四个独立的分子单元。在晶体中,每个具有独特对称性的分子单元在自身上形成π-π堆积,从而产生四个独特的π-π堆积相互作用。在每对独立的分子小分子之间都可以观察到分子间氢键,其中每个羟基都可以充当氢键供体和受体。
{"title":"Benzene-1,2,4,5-tetrol","authors":"Benjamin L. Weare , Sean Hoggett , William J. Cull , Stephen P. Argent , Andrei N. Khlobystov , Paul D. Brown , I. Brito (Editor)","doi":"10.1107/S2414314624006126","DOIUrl":"10.1107/S2414314624006126","url":null,"abstract":"<div><p>Determination of the structure of benzene-1,2,4,5-tetrol</p></div><div><p>The crystal structure of the title compound was determined at 120 K. It crystallizes in the triclinic space group <em>P</em><figure><img></figure> with four independent molecules in the asymmetric unit. In the crystal, each symmetry-unique molecule forms π–π stacks on itself, giving four unique π–π stacking interactions. Intermolecular hydrogen bonding is observed between each pair of independent molecules, where each hydroxy group can act as a hydrogen-bond donor and acceptor.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (209KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223686/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556418","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}
The crystal structure of the organic salt features classical hydrogen-bonding interactions involving the 8-hydroxyquinolinium cation, the naphthalene-1,5-disulfonate anion and the two water molecules of crystallization.
The interaction between 8-hydroxyquinoline (8HQ, C9H7NO) and naphthalene-1,5-disulfonic acid (H2NDS, C10H8O6S2) in aqueous media results in the formation of the salt hydrate bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate, 2C9H8NO+·C10H6O6S22−·4H2O. The asymmetric unit comprises one protonated 8HQ+ cation, half of an NDS2– dianion symmetrically disposed around a center of inversion, and two water molecules. Within the crystal structure, these components are organized into chains along the [010] and [10] directions through O—H⋯O and N—H⋯O hydrogen-bonding interactions, forming a di-periodic network parallel to (101). Additional stabilizing interactions such as C—H⋯O, C—H⋯π, and π–π interactions extend this arrangement into a tri-periodic network structure
{"title":"Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate","authors":"Yusufjon Eshkobilovich Nazarov , Khayit Khudaynazarovich Turaev , Bekmurod Khurramovich Alimnazarov , Jabbor Ruziboevich Suyunov , Gulnora Abdurakhmonovna Umirova , Bakhtiyar Tulyaganovich Ibragimov , Jamshid Mengnorovich Ashurov , M. Weil (Editor)","doi":"10.1107/S2414314624005704","DOIUrl":"10.1107/S2414314624005704","url":null,"abstract":"<div><p>The crystal structure of the organic salt features classical hydrogen-bonding interactions involving the 8-hydroxyquinolinium cation, the naphthalene-1,5-disulfonate anion and the two water molecules of crystallization.</p></div><div><p>The interaction between 8-hydroxyquinoline (8HQ, C<sub>9</sub>H<sub>7</sub>NO) and naphthalene-1,5-disulfonic acid (H<sub>2</sub>NDS, C<sub>10</sub>H<sub>8</sub>O<sub>6</sub>S<sub>2</sub>) in aqueous media results in the formation of the salt hydrate bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate, 2C<sub>9</sub>H<sub>8</sub>NO<sup>+</sup>·C<sub>10</sub>H<sub>6</sub>O<sub>6</sub>S<sub>2</sub><sup>2−</sup>·4H<sub>2</sub>O. The asymmetric unit comprises one protonated 8HQ<sup>+</sup> cation, half of an NDS<sup>2–</sup> dianion symmetrically disposed around a center of inversion, and two water molecules. Within the crystal structure, these components are organized into chains along the [010] and [10<figure><img></figure>] directions through O—H⋯O and N—H⋯O hydrogen-bonding interactions, forming a di-periodic network parallel to (101). Additional stabilizing interactions such as C—H⋯O, C—H⋯π, and π–π interactions extend this arrangement into a tri-periodic network structure<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (240KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223680/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556419","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 : 2024-06-01DOI: 10.1107/S2414314624004978
Jun Yang , Cuijuan Zhang , Jiaxiang Chu , W. T. A. Harrison (Editor)
In the title compound, the central MnII ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit.
In the title compound, [Mn(C68H44N12O4)(C5H8N2)]·2C6H5Cl, the central MnII ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit. Due to the apical imidazole ligand, the Mn atom is displaced out of the 24-atom porphyrin mean plane by 0.66 Å. The average Mn—Np (p = porphyrin) bond length is 2.143 (8) Å, and the axial Mn—NIm (Im = 2,5-dimethylimidazole) bond length is 2.171 (8) Å. The structure displays intermolecular and intramolecular N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonding. The crystal studied was refined as a two-component inversion twin.
{"title":"(2,5-Dimethylimidazole){N,N′,N′′,N′′′-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate","authors":"Jun Yang , Cuijuan Zhang , Jiaxiang Chu , W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624004978","DOIUrl":"10.1107/S2414314624004978","url":null,"abstract":"<div><p>In the title compound, the central Mn<sup>II</sup> ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit.</p></div><div><p>In the title compound, [Mn(C<sub>68</sub>H<sub>44</sub>N<sub>12</sub>O<sub>4</sub>)(C<sub>5</sub>H<sub>8</sub>N<sub>2</sub>)]·2C<sub>6</sub>H<sub>5</sub>Cl, the central Mn<sup>II</sup> ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit. Due to the apical imidazole ligand, the Mn atom is displaced out of the 24-atom porphyrin mean plane by 0.66 Å. The average Mn—N<sub>p</sub> (p = porphyrin) bond length is 2.143 (8) Å, and the axial Mn—N<sub>Im</sub> (Im = 2,5-dimethylimidazole) bond length is 2.171 (8) Å. The structure displays intermolecular and intramolecular N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonding. The crystal studied was refined as a two-component inversion twin.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (457KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141267139","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 : 2024-06-01DOI: 10.1107/S2414314624004899
Hui-Yu Qin , Bing-Guang Zhang , Qiao-Zhen Sun , M. Weil (Editor)
The crystal structure of the title compound shows a layered arrangement parallel to the bc plane where [CoO4N2] octahedra are linked by dmtb2– and dpa ligands.
In the crystal structure of the title compound, {[Co(C11H9NSO5)(C10H9N3)]0.5C3H7NO·H2O}n or {[Co(dmtb)(dpa)]·0.5DMF·H2O}n (dmtb2– = 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate and dpa = 4,4′-dipyridylamine), an assembly of periodic [Co(C11H9NSO5)(C10H9N3)]n layers extending parallel to the bc plane is present. Each layer is constituted by distorted [CoO4N2] octahedra, which are connected through the μ2-coordination modes of both dmtb2– and dpa ligands. Occupationally disordered water and dimethylformamide (DMF) solvent molecules are located in the voids of the network to which they are connected through hydrogen-bonding interactions.
在标题化合物的晶体结构中,{[Co(C11H9NSO5)(C10H9N3)]0.5C3H7NO-H2O} n 或 {[Co(dmtb)(dpa)]-0.5DMF-H2O}n(dmtb2- = 5-[(二甲基氨基)硫氧甲氧基]-1,3-苯二甲酸酯,dpa = 4,4′-二吡啶基胺),出现了平行于 bc 平面延伸的周期性[Co(C11H9NSO5)(C10H9N3)] n 层组合。每一层都由扭曲的[CoO4N2]八面体构成,这些八面体通过 dmtb2- 和 dpa 配体的 μ 2 配位模式连接在一起。占据无序的水和二甲基甲酰胺(DMF)溶剂分子位于网络的空隙中,它们通过氢键相互作用与网络连接。
{"title":"Poly[[{μ2-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ4O1,O1′:O3,O3′}(μ2-4,4′-dipyridylamine-κ2N4:N4′)cobalt(II)] dimethylformamide hemisolvate monohydrate]","authors":"Hui-Yu Qin , Bing-Guang Zhang , Qiao-Zhen Sun , M. Weil (Editor)","doi":"10.1107/S2414314624004899","DOIUrl":"10.1107/S2414314624004899","url":null,"abstract":"<div><p>The crystal structure of the title compound shows a layered arrangement parallel to the <em>bc</em> plane where [CoO<sub>4</sub>N<sub>2</sub>] octahedra are linked by dmtb<sup>2–</sup> and dpa ligands.</p></div><div><p>In the crystal structure of the title compound, {[Co(C<sub>11</sub>H<sub>9</sub>NSO<sub>5</sub>)(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)]0.5C<sub>3</sub>H<sub>7</sub>NO·H<sub>2</sub>O}<sub>n</sub> or {[Co(dmtb)(dpa)]·0.5DMF·H<sub>2</sub>O}<sub>n</sub> (dmtb<sup>2–</sup> = 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate and dpa = 4,4′-dipyridylamine), an assembly of periodic [Co(C<sub>11</sub>H<sub>9</sub>NSO<sub>5</sub>)(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)]<sub>n</sub> layers extending parallel to the <em>bc</em> plane is present. Each layer is constituted by distorted [CoO<sub>4</sub>N<sub>2</sub>] octahedra, which are connected through the <em>μ</em><sub>2</sub>-coordination modes of both dmtb<sup>2–</sup> and dpa ligands. Occupationally disordered water and dimethylformamide (DMF) solvent molecules are located in the voids of the network to which they are connected through hydrogen-bonding interactions.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (224KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141267447","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}