Pub Date : 2026-01-01DOI: 10.1107/S2056989025010862
Takumi Kinoshita , Hiroshi Segawa
In the title RuII complex, a meridionally bound 4,4′,4′′-tris(methoxycarbonyl)terpyridine and a dimethoxyphenylphosphine ligand define a distorted trans-RuN3PCl2 octahedral coordination environment, and water molecules of crystallization bridge pairs of complex molecules into discrete hydrogen-bonded dimers.
In the title compound, [RuCl2(C21H17N3O6)(C8H11O2P)]·H2O, the RuII atom is coordinated by three N atoms of a meridionally bound 4,4′,4′′-tris(methoxycarbonyl)-2,2′:6′,2′′-terpyridine ligand, a phosphinite P donor and two chloride ligands in a distorted octahedral geometry. The Ru—N distances lie in the range 1.996 (2)–2.078 (2) Å, with a Ru—P distance of 2.2879 (9) Å and Ru—Cl distances of 2.3713 (8) and 2.4191 (8) Å; the N—Ru—N bite angles are 78.59 (9) and 79.10 (9)°, with an N—Ru—N angle of 157.30 (9)° within the terpyridine chelate. The methyl ester groups adopt conformations that minimize steric interactions with the phosphinite phenyl ring and provide potential anchoring sites in the corresponding carboxylic acid dye. In the crystal, pairs of complex molecules are linked into discrete hydrogen-bonded dimers by the water molecule of crystallization: one H atom forms an O—H⋯O contact to a methyl carbonyl O atom [H⋯O = 2.17 Å] and the other H atom forms an O—H⋯Cl contact to a trans chloride ligand of a neighbouring complex [H⋯Cl = 2.40 Å].
{"title":"Crystal structure and near-infrared emission of trans-dichlorido(dimethoxyphenylphosphine)[4,4′,4′′-tris(methoxycarbonyl)-2,2′:6′,2′′-terpyridine]ruthenium(II) monohydrate","authors":"Takumi Kinoshita , Hiroshi Segawa","doi":"10.1107/S2056989025010862","DOIUrl":"10.1107/S2056989025010862","url":null,"abstract":"<div><div>In the title Ru<sup>II</sup> complex, a meridionally bound 4,4′,4′′-tris(methoxycarbonyl)terpyridine and a dimethoxyphenylphosphine ligand define a distorted <em>trans</em>-RuN<sub>3</sub>PCl<sub>2</sub> octahedral coordination environment, and water molecules of crystallization bridge pairs of complex molecules into discrete hydrogen-bonded dimers.</div></div><div><div>In the title compound, [RuCl<sub>2</sub>(C<sub>21</sub>H<sub>17</sub>N<sub>3</sub>O<sub>6</sub>)(C<sub>8</sub>H<sub>11</sub>O<sub>2</sub>P)]·H<sub>2</sub>O, the Ru<sup>II</sup> atom is coordinated by three N atoms of a meridionally bound 4,4′,4′′-tris(methoxycarbonyl)-2,2′:6′,2′′-terpyridine ligand, a phosphinite P donor and two chloride ligands in a distorted octahedral geometry. The Ru—N distances lie in the range 1.996 (2)–2.078 (2) Å, with a Ru—P distance of 2.2879 (9) Å and Ru—Cl distances of 2.3713 (8) and 2.4191 (8) Å; the N—Ru—N bite angles are 78.59 (9) and 79.10 (9)°, with an N—Ru—N angle of 157.30 (9)° within the terpyridine chelate. The methyl ester groups adopt conformations that minimize steric interactions with the phosphinite phenyl ring and provide potential anchoring sites in the corresponding carboxylic acid dye. In the crystal, pairs of complex molecules are linked into discrete hydrogen-bonded dimers by the water molecule of crystallization: one H atom forms an O—H⋯O contact to a methyl carbonyl O atom [H⋯O = 2.17 Å] and the other H atom forms an O—H⋯Cl contact to a <em>trans</em> chloride ligand of a neighbouring complex [H⋯Cl = 2.40 Å].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 51-55"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The copper(II) complex bis(acetato-κ2O,O′)(2-(phenylmethyl)-1H-benzimidazolyl)copper(II) crystallizes in the monoclinic space group P21/n with the Cu2+ ion exhibiting a distorted octahedral geometry. The crystal packing features N—H⋯O and C—H⋯π interactions.
The title copper(II) complex, [Cu(C2H3O2)2(C14H12N2)2], was synthesized and structurally characterized. It crystallizes in the monoclinic space group P21/n with one molecule per asymmetric unit. The Cu2+ ion exhibits a distorted octahedral (4 + 2) coordination geometry. The crystal packing is consolidated by N—H⋯O hydrogen bonds and C—H⋯π interactions. Hirshfeld surface analysis indicates that H⋯H, H⋯C/C⋯H and O⋯H/H⋯O contacts are the major contributors to the crystal packing.
{"title":"Synthesis, crystal structure and Hirshfeld surface of bis(acetato-κ2O,O′)(2-benzyl-1H-benzimidazole-κN3)copper(II)","authors":"Gulnoza Boboyeva , Gulbeka Mamatova , Sardor Murodov , Komila Ganiyeva , Kambarali Turgunov , Bakhodir Tashkhodjaev , Shakhlo Daminova","doi":"10.1107/S2056989025010813","DOIUrl":"10.1107/S2056989025010813","url":null,"abstract":"<div><div>The copper(II) complex bis(acetato-<em>κ<sup>2</sup>O,O</em>′)(2-(phenylmethyl)-1<em>H</em>-benzimidazolyl)copper(II) crystallizes in the monoclinic space group <em>P2</em><sub>1</sub><em>/n</em> with the Cu<sup>2+</sup> ion exhibiting a distorted octahedral geometry. The crystal packing features N—H⋯O and C—H⋯π interactions.</div></div><div><div>The title copper(II) complex, [Cu(C<sub>2</sub>H<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(C<sub>14</sub>H<sub>12</sub>N<sub>2</sub>)<sub>2</sub>], was synthesized and structurally characterized. It crystallizes in the monoclinic space group <em>P2</em><sub>1</sub><em>/n</em> with one molecule per asymmetric unit. The Cu<sup>2+</sup> ion exhibits a distorted octahedral (4 + 2) coordination geometry. The crystal packing is consolidated by N—H⋯O hydrogen bonds and C—H⋯π interactions. Hirshfeld surface analysis indicates that H⋯H, H⋯C/C⋯H and O⋯H/H⋯O contacts are the major contributors to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 28-32"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The two molecules in the asymmetric unit of the title compound, C17H16N2O, have a structural overlap with a root-mean-square deviation of 1.11 Å.
The two molecules in the asymmetric unit of the title compound, C17H16N2O, have a structural overlap with a root-mean-square deviation of 1.11 Å. Both seven-membered cycloheptene rings adopt a chair conformation. Reciprocal intermolecular N—H⋯O hydrogen bonds between neighbouring molecules lead to the consolidation of their molecular conformations. Weak C—H⋯π interactions between neighbouring molecules are also present in the crystal. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute the most to the crystal packing (45.4%).
{"title":"Crystal structure and Hirshfeld surface analysis of 2-oxo-4-phenyl-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine-3-carbonitrile","authors":"Uthirapathi Rajapandiyan , Muruganandham Rajkumar , Haridoss Manikandan , Velusamy Rajathi , Sivashanmugam Selvanayagam","doi":"10.1107/S2056989025010771","DOIUrl":"10.1107/S2056989025010771","url":null,"abstract":"<div><div>The two molecules in the asymmetric unit of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O, have a structural overlap with a root-mean-square deviation of 1.11 Å.</div></div><div><div>The two molecules in the asymmetric unit of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O, have a structural overlap with a root-mean-square deviation of 1.11 Å. Both seven-membered cycloheptene rings adopt a chair conformation. Reciprocal intermolecular N—H⋯O hydrogen bonds between neighbouring molecules lead to the consolidation of their molecular conformations. Weak C—H⋯π interactions between neighbouring molecules are also present in the crystal. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute the most to the crystal packing (45.4%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 47-50"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025011314
Przemysław Jan Malinowski , Kacper Koteras
The crystal structure of the first complex of titanium(III) with acetonitrile and perfluorinated tert-butoxide ligands crystallizes in space group P1 with the titanium(III) atoms coordinated octahedrally by four acetonitrile molecules and two perfluorinated tert-butoxide anions.
The title compound, [Ti(C4F9O)2(C2H3N)4][Al(C4F9O)4] or [Ti{OC(CF3)3}2(CH3CN)4][Al{OC(CF3)3}4], is the first structurally characterized complex of TiIII containing four acetonitrile molecules and perfluorinated alkoxyaluminate in its coordination sphere. The [Ti{OC(CF3)3}2(CH3CN)4]+ cation adopts a compressed octahedral geometry where acetonitrile occupies the equatorial positions with apically bound alkoxide anions.
{"title":"Crystal structure and computational analysis of tetrakis(acetonitrile)bis(nonafluoro-tert-butanolato)titanium(III) complex as a salt of the weakly coordinating [Al{OC(CF3)3}4]− anion","authors":"Przemysław Jan Malinowski , Kacper Koteras","doi":"10.1107/S2056989025011314","DOIUrl":"10.1107/S2056989025011314","url":null,"abstract":"<div><div>The crystal structure of the first complex of titanium(III) with acetonitrile and perfluorinated <em>tert</em>-butoxide ligands crystallizes in space group <em>P</em>1 with the titanium(III) atoms coordinated octahedrally by four acetonitrile molecules and two perfluorinated <em>tert</em>-butoxide anions.</div></div><div><div>The title compound, [Ti(C<sub>4</sub>F<sub>9</sub>O)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>N)<sub>4</sub>][Al(C<sub>4</sub>F<sub>9</sub>O)<sub>4</sub>] or [Ti{OC(CF<sub>3</sub>)<sub>3</sub>}<sub>2</sub>(CH<sub>3</sub>CN)<sub>4</sub>][Al{OC(CF<sub>3</sub>)<sub>3</sub>}<sub>4</sub>], is the first structurally characterized complex of Ti<sup>III</sup> containing four acetonitrile molecules and perfluorinated alkoxyaluminate in its coordination sphere. The [Ti{OC(CF<sub>3</sub>)<sub>3</sub>}<sub>2</sub>(CH<sub>3</sub>CN)<sub>4</sub>]<sup>+</sup> cation adopts a compressed octahedral geometry where acetonitrile occupies the equatorial positions with apically bound alkoxide anions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 86-90"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010527
John F. Berry , Ilia A. Guzei
We share our pedagogical vision for a graduate-level small-molecule chemical crystallography in-class exercises and list our preferred textbooks, computer programs, and websites.
We present the practical curriculum of the graduate Chemical Crystallography course in the Department of Chemistry of the University of Wisconsin–Madison, outlining our favorite resources, texts, and software. The course relies on collaborative in-class student assignments that build up a knowledge base of fundamental crystallography and 37 hands-on structure solution and refinement exercises spanning structures of varying difficulty. Students begin solving and refining structures early in the course, following a ‘do first, understand second’ philosophy. The strong focus on data interpretation ensures that students gain the practical skills necessary for independent structural investigation and critical evaluation of the crystallographic literature.
{"title":"Practical aspects of teaching a graduate-level small-molecule chemical crystallography course","authors":"John F. Berry , Ilia A. Guzei","doi":"10.1107/S2056989025010527","DOIUrl":"10.1107/S2056989025010527","url":null,"abstract":"<div><div>We share our pedagogical vision for a graduate-level small-molecule chemical crystallography in-class exercises and list our preferred textbooks, computer programs, and websites.</div></div><div><div>We present the practical curriculum of the graduate Chemical Crystallography course in the Department of Chemistry of the University of Wisconsin–Madison, outlining our favorite resources, texts, and software. The course relies on collaborative in-class student assignments that build up a knowledge base of fundamental crystallography and 37 hands-on structure solution and refinement exercises spanning structures of varying difficulty. Students begin solving and refining structures early in the course, following a ‘do first, understand second’ philosophy. The strong focus on data interpretation ensures that students gain the practical skills necessary for independent structural investigation and critical evaluation of the crystallographic literature.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 107-120"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010977
Maksym Seredyuk , Sergiu Shova , Nataliia S. Kariaka , Yurii S. Moroz , Dmitriy M. Panov , Oksana Tananaiko , Kateryna Znovjyak
The title asymmetric biazolpyridine crystallizes in the triclinic space group P1 with two independent molecules in the asymmetric unit. Structural and Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure.
The title bisazolepyridine compound, C18H16N6O2, crystallizes in the triclinic space group P1 (No. 2) with two independent molecules in the asymmetric unit. The molecular structure was analyzed using crystallographic techniques, confirming the expected configuration and bonding scheme. Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure. The study provides valuable insights into the structural features and intermolecular interactions of this polydentate compound, which may have potential applications as a transition-metal ligand.
{"title":"Crystal structure and Hirshfeld surface analysis of 3-(3,5-dimethoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazole","authors":"Maksym Seredyuk , Sergiu Shova , Nataliia S. Kariaka , Yurii S. Moroz , Dmitriy M. Panov , Oksana Tananaiko , Kateryna Znovjyak","doi":"10.1107/S2056989025010977","DOIUrl":"10.1107/S2056989025010977","url":null,"abstract":"<div><div>The title asymmetric biazolpyridine crystallizes in the triclinic space group <em>P</em>1 with two independent molecules in the asymmetric unit. Structural and Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure.</div></div><div><div>The title bisazolepyridine compound, C<sub>18</sub>H<sub>16</sub>N<sub>6</sub>O<sub>2</sub>, crystallizes in the triclinic space group <em>P</em>1 (No. 2) with two independent molecules in the asymmetric unit. The molecular structure was analyzed using crystallographic techniques, confirming the expected configuration and bonding scheme. Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure. The study provides valuable insights into the structural features and intermolecular interactions of this polydentate compound, which may have potential applications as a transition-metal ligand.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 67-71"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010874
Nomampondo Penelope Magwa
In the title compound, the central zinc(II) ion coordinated by four 5-phenylimidazole ligands, with two nitrate anions providing charge balance·In the crystal, the nitrate ions occupy the voids formed by the [Zn(C9H8N2)4]2+ cations and function as counter-ions. The nitrate oxygen atoms participate in weak N—H⋯O hydrogen-bonding interactions.
The title complex salt, [Zn(C9H8N2)4](NO3)2, features a central zinc(II) ion coordinated by four 5-phenylimidazole ligands, with two nitrate anions providing charge balance. It crystallizes in the monoclinic space group C2/c. In the crystal, the nitrate ions occupy the voids formed by the [Zn(C9H8N2)4]2+ cations and function as counter-ions. The nitrate oxygen atoms participate in strong N—H⋯O hydrogen-bonding interactions. The crystal studied was refined as a two-component twin.
{"title":"The crystal structure of tetrakis(5-phenyl-1H-imidazole-κN3)zinc(II) dinitrate","authors":"Nomampondo Penelope Magwa","doi":"10.1107/S2056989025010874","DOIUrl":"10.1107/S2056989025010874","url":null,"abstract":"<div><div>In the title compound, the central zinc(II) ion coordinated by four 5-phenylimidazole ligands, with two nitrate anions providing charge balance·In the crystal, the nitrate ions occupy the voids formed by the [Zn(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]<sup>2+</sup> cations and function as counter-ions. The nitrate oxygen atoms participate in weak N—H⋯O hydrogen-bonding interactions.</div></div><div><div>The title complex salt, [Zn(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>](NO<sub>3</sub>)<sub>2</sub>, features a central zinc(II) ion coordinated by four 5-phenylimidazole ligands, with two nitrate anions providing charge balance. It crystallizes in the monoclinic space group <em>C2/c</em>. In the crystal, the nitrate ions occupy the voids formed by the [Zn(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]<sup>2+</sup> cations and function as counter-ions. The nitrate oxygen atoms participate in strong N—H⋯O hydrogen-bonding interactions. The crystal studied was refined as a two-component twin.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 99-102"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025011302
Jiyeong Song , Young-A Lee , Dongwon Kim
In the title coordination polymer, μ2-N,P-bridging diphenyl(4-pyridyl)phosphane and O-bonded trifluoroacetate ligands generate centrosymmetric dinuclear AgI units that extend into a two-dimensional hcb coordination network.
The crystal structure of the title compound, [Ag(CF3CO2)(C17H14NP)] has been determined from synchrotron data (λ = 0.70000 Å). Centrosymmetric dinuclear Ag2O2 units, generated by inversion centers, extend into a two-dimensional coordination polymer linked by the N and P atoms of the bridged-bidentate (μ2) ligand. The resulting two-dimensional array can be described as a 63 (hcb) network.
在标题配位聚合物中，μ2-N， p -桥接的二苯基（4-吡啶基）膦和o键的三氟乙酸配体生成中心对称的双核AgI单元，延伸成二维hcb配位网络。标题化合物[Ag(CF3CO2)(C17H14NP)]的晶体结构已由同步加速器数据测定（λ = 0.70000 Å）。由反转中心生成的中心对称双核Ag2O2单元扩展成由桥状双齿（μ2）配体的N和P原子连接的二维配位聚合物。所得到的二维阵列可以被描述为63 （hcb）网络。
{"title":"Crystal structure of poly[μ-diphenyl(pyridin-4-yl)phosphane-κ2N:P-μ-trifluoroacetato-κ2O:O′-silver(I)] from synchrotron data","authors":"Jiyeong Song , Young-A Lee , Dongwon Kim","doi":"10.1107/S2056989025011302","DOIUrl":"10.1107/S2056989025011302","url":null,"abstract":"<div><div>In the title coordination polymer, μ<sub>2</sub>-<em>N</em>,<em>P</em>-bridging diphenyl(4-pyridyl)phosphane and O-bonded trifluoroacetate ligands generate centrosymmetric dinuclear Ag<sup>I</sup> units that extend into a two-dimensional hcb coordination network.</div></div><div><div>The crystal structure of the title compound, [Ag(CF<sub>3</sub>CO<sub>2</sub>)(C<sub>17</sub>H<sub>14</sub>NP)] has been determined from synchrotron data (λ = 0.70000 Å). Centrosymmetric dinuclear Ag<sub>2</sub>O<sub>2</sub> units, generated by inversion centers, extend into a two-dimensional coordination polymer linked by the N and P atoms of the bridged-bidentate (μ<sup>2</sup>) ligand. The resulting two-dimensional array can be described as a 6<sup>3</sup> (hcb) network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 96-98"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010667
Firudin I. Guseinov , Ksenia A. Afanaseva , Sergey M. Gaidar , Anna M. Pikina , Mehmet Akkurt , Fargana S. Aliyeva , Khudayar I. Hasanov , Alebel N. Belay
The title compounds have different local symmetries but a consistent supramolecular motif of zigzag supramolecular ribbons propagating along the [100] direction linked by N—H⋯N and N—H⋯O hydrogen bonds. Various weak interactions consolidate both structures.
The first title compound, C10H7FN2OS, crystallizes in space group P1 with two independent molecules in the asymmetric unit, which form a dimer with an R22(8) motif through pairwise N—H⋯N hydrogen bonds. In the crystal of (I), N—H⋯O hydrogen bonds bind the dimers into zigzag ribbons running along the [100] direction, generating R44(14) motifs. The second title compound, C10H7ClN2OS (space group I2/a), contains one molecule in the asymmetric unit, which forms a dimer with an R22(8) motif via inversion symmetry. In the extended structure, the molecules form zigzag ribbons in the [100] direction by N—H⋯N and N—H⋯O hydrogen bonds, resulting in consecutive R41(8)R21(5)R22(8)R21(5)R41(8) motifs. The Hirshfeld surface analyses of the compounds (I) and (II) indicates that the most important factors influencing the crystal packing are H⋯H interactions [21.1% for molecule A of (I), 20.3% for molecule B of (I) and 21.0% for (II)].
{"title":"Consistent supramolecular motifs and different local symmetries in the structures of 2-amino-5-(4-fluorophenyl)-1,3-thiazole-4-carbaldehyde and 2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbaldehyde","authors":"Firudin I. Guseinov , Ksenia A. Afanaseva , Sergey M. Gaidar , Anna M. Pikina , Mehmet Akkurt , Fargana S. Aliyeva , Khudayar I. Hasanov , Alebel N. Belay","doi":"10.1107/S2056989025010667","DOIUrl":"10.1107/S2056989025010667","url":null,"abstract":"<div><div>The title compounds have different local symmetries but a consistent supramolecular motif of zigzag supramolecular ribbons propagating along the [100] direction linked by N—H⋯N and N—H⋯O hydrogen bonds. Various weak interactions consolidate both structures.</div></div><div><div>The first title compound, C<sub>10</sub>H<sub>7</sub>FN<sub>2</sub>OS, crystallizes in space group <em>P</em>1 with two independent molecules in the asymmetric unit, which form a dimer with an <em>R</em><sup>2</sup><sub>2</sub>(8) motif through pairwise N—H⋯N hydrogen bonds. In the crystal of (I), N—H⋯O hydrogen bonds bind the dimers into zigzag ribbons running along the [100] direction, generating <em>R</em><sup>4</sup><sub>4</sub>(14) motifs. The second title compound, C<sub>10</sub>H<sub>7</sub>ClN<sub>2</sub>OS (space group <em>I</em>2/<em>a</em>), contains one molecule in the asymmetric unit, which forms a dimer with an <em>R</em><sup>2</sup><sub>2</sub>(8) motif <em>via</em> inversion symmetry. In the extended structure, the molecules form zigzag ribbons in the [100] direction by N—H⋯N and N—H⋯O hydrogen bonds, resulting in consecutive <em>R</em><sup>4</sup><sub>1</sub>(8)<em>R</em><sup>2</sup><sub>1</sub>(5)<em>R</em><sup>2</sup><sub>2</sub>(8)<em>R</em><sup>2</sup><sub>1</sub>(5)<em>R</em><sup>4</sup><sub>1</sub>(8) motifs. The Hirshfeld surface analyses of the compounds (I) and (II) indicates that the most important factors influencing the crystal packing are H⋯H interactions [21.1% for molecule <em>A</em> of (I), 20.3% for molecule <em>B</em> of (I) and 21.0% for (II)].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 14-18"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010709
Kseniia A. Alekseeva , Atash V. Gurbanov , Ekaterina N. Tsiulina , Alexandra S. Golubenkova , Mehmet Akkurt , Gizachew Mulugeta Manahelohe
The title compounds exhibit a consistent pattern of intermolecular O—H⋯O hydrogen bonds, forming a C(7) zigzag chain propagating in the [010] direction in each case.
The syntheses and structures of (3aRS,4RS,9aSR)-3-oxo-2-(2-phenylethyl)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid, C21H21NO3 (I), (3aRS,4RS,9aSR)-3-oxo-2-(propan-2-yl)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid, C16H19NO3 (II) and (4RS)-3-oxo-2-phenyl-2,3,4,9-tetrahydro-1H-benzo[f]isoindole-4-carboxylic acid, C19H15NO3 (III), are described. Compound (I) crystallizes with two molecules in the asymmetric unit. In the extended structures of (I), (II) and (III) the molecules are linked by Oc—H⋯Oi (c = carboxylic acid, i = indole) hydrogen bonds, forming a common C(7) zigzag chain motif propagating along the [010] direction, despite the different local symmetries. These chains are connected by weak C—H⋯O and C—H⋯π interactions, forming a three-dimensional network in each case. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions, which are dominated by H⋯H, C⋯H/H⋯C and O⋯H/H⋯O contacts in each case.
{"title":"Consistent supramolecular motif of C(7) O—H⋯O hydrogen-bonded chains and different local symmetries in three isoindole-4-carboxylic acid derivatives","authors":"Kseniia A. Alekseeva , Atash V. Gurbanov , Ekaterina N. Tsiulina , Alexandra S. Golubenkova , Mehmet Akkurt , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025010709","DOIUrl":"10.1107/S2056989025010709","url":null,"abstract":"<div><div>The title compounds exhibit a consistent pattern of intermolecular O—H⋯O hydrogen bonds, forming a <em>C</em>(7) zigzag chain propagating in the [010] direction in each case.</div></div><div><div>The syntheses and structures of (3a<em>RS</em>,4<em>RS</em>,9a<em>SR</em>)-3-oxo-2-(2-phenylethyl)-2,3,3a,4,9,9a-hexahydro-1<em>H</em>-benzo[<em>f</em>]isoindole-4-carboxylic acid, C<sub>21</sub>H<sub>21</sub>NO<sub>3</sub> (I), (3a<em>RS</em>,4<em>RS</em>,9a<em>SR</em>)-3-oxo-2-(propan-2-yl)-2,3,3a,4,9,9a-hexahydro-1<em>H</em>-benzo[<em>f</em>]isoindole-4-carboxylic acid, C<sub>16</sub>H<sub>19</sub>NO<sub>3</sub> (II) and (4<em>RS</em>)-3-oxo-2-phenyl-2,3,4,9-tetrahydro-1<em>H</em>-benzo[<em>f</em>]isoindole-4-carboxylic acid, C<sub>19</sub>H<sub>15</sub>NO<sub>3</sub> (III), are described. Compound (I) crystallizes with two molecules in the asymmetric unit. In the extended structures of (I), (II) and (III) the molecules are linked by O<sub>c</sub>—H⋯O<sub>i</sub> (c = carboxylic acid, i = indole) hydrogen bonds, forming a common <em>C</em>(7) zigzag chain motif propagating along the [010] direction, despite the different local symmetries. These chains are connected by weak C—H⋯O and C—H⋯π interactions, forming a three-dimensional network in each case. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions, which are dominated by H⋯H, C⋯H/H⋯C and O⋯H/H⋯O contacts in each case.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 40-46"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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