Acta Crystallographica Section E: Crystallographic Communications最新文献

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Crystal structure of bis­(2-bromo­ethyl­ammonium) hexa­bromido­stannate(IV) 双(2-溴乙基铵)六溴锡酸酯(IV)的晶体结构
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025010588
Danylo S. Kreiman , Dmytro M. Korytko , Iryna S. Kuzevanova , Mihaela Dascalu , Il’ya A. Gural’skiy
{"title":"Crystal structure of bis­(2-bromo­ethyl­ammonium) hexa­bromido­stannate(IV)","authors":"Danylo S. Kreiman ,&nbsp;Dmytro M. Korytko ,&nbsp;Iryna S. Kuzevanova ,&nbsp;Mihaela Dascalu ,&nbsp;Il’ya A. Gural’skiy","doi":"10.1107/S2056989025010588","DOIUrl":"10.1107/S2056989025010588","url":null,"abstract":"<div><div>Bis(2-bromo­ethanamminium) hexa­bromido­stannate(IV) is a hybrid tin perovskite with 0D topology due to the presence of isolated octa­hedral [SnBr<sub>6</sub>]<sup>2–</sup> anions.</div></div><div><div>In the hybride title salt, (C<sub>2</sub>H<sub>7</sub>BrN)<sub>2</sub>[SnBr<sub>6</sub>], the charge of the anionic [SnBr<sub>6</sub>]<sup>2−</sup> moiety is balanced by two (H<sub>3</sub>N(CH<sub>2</sub>)<sub>2</sub>Br)<sup>+</sup> cations. The tin(IV) atom is located on a mirror plane and has a slightly distorted octa­hedral coordination environment. The inorganic octa­hedra are discrete, thus leading to a 0D topology within the crystal structure. The two crystallographically unique organic cations have different conformations: while one has a <em>gauche</em> conformation, the other has an <em>anti</em> conformation, both without special symmetry but with positional disorder over the crystallographic mirror plane. Contacts between organic and inorganic parts in the crystal structure are ensured by N—H⋯Br hydrogen bonds and weak Br⋯Br and C—H⋯Br inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 1-4"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963256","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}
引用次数: 0
Synthesis and structure of N-(perfluoro­phen­yl)isonicotinamide N-(全氟苯基)异烟酰胺的合成与结构
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025010679
Arindam Saha , Garry S Hanan , Mihaela Cibian
{"title":"Synthesis and structure of N-(perfluoro­phen­yl)isonicotinamide","authors":"Arindam Saha ,&nbsp;Garry S Hanan ,&nbsp;Mihaela Cibian","doi":"10.1107/S2056989025010679","DOIUrl":"10.1107/S2056989025010679","url":null,"abstract":"<div><div>The title compound crystallizes with two independent mol­ecules in the asymmetric unit, which are connected into chains by N—H⋯O hydrogen bonds.</div></div><div><div>The title compound [systematic name: <em>N</em>-(2,3,4,5,6-penta­fluoro­phen­yl)pyridine-4-carboxamide], C<sub>12</sub>H<sub>5</sub>F<sub>5</sub>N<sub>2</sub>O, crystallizes with two independent mol­ecules (<em>A</em> and <em>B</em>) in the asymmetric unit in space group <em>P</em>1. The mol­ecules adopt a conformation where the planes of the penta­fluoro­phenyl and pyridyl rings have twist angles of 5.3 (1) and 14.5 (1)°. In the crystal, the mol­ecules are connected by N—H⋯N hydrogen bonds between the amide H atom and the pyridyl nitro­gen atom of an adjacent mol­ecule to generate [110] chains of alternating <em>A</em> and <em>B</em> mol­ecules. The packing is consolidated by C—H⋯π inter­actions, π–π stacking and C—H⋯O inter­actions and a short F⋯F contact of 2.7270 (13) Å occurs. The structures of related isonicotinamides are surveyed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 19-23"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963257","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}
引用次数: 0
Synthesis, crystal structure, Hirshfeld surface and DFT analysis of bis­(4-oxo-4-phenyl­but-2-en-2-olato-κ2O,O′)copper(II) 双-(4-氧-4-苯基-2-en-2-olato-κ 2o,O ')铜(II)的合成、晶体结构、Hirshfeld表面及DFT分析
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025011089
Kyzlarkhan Siddikova , Sardor Murodov , Daminbek Ziyatov , Dilafruz Jabbarova , Jamshid Ashurov , Shakhlo Daminova
{"title":"Synthesis, crystal structure, Hirshfeld surface and DFT analysis of bis­(4-oxo-4-phenyl­but-2-en-2-olato-κ2O,O′)copper(II)","authors":"Kyzlarkhan Siddikova ,&nbsp;Sardor Murodov ,&nbsp;Daminbek Ziyatov ,&nbsp;Dilafruz Jabbarova ,&nbsp;Jamshid Ashurov ,&nbsp;Shakhlo Daminova","doi":"10.1107/S2056989025011089","DOIUrl":"10.1107/S2056989025011089","url":null,"abstract":"<div><div>Bis(4-phenyl­butan-2-one-κ<sup>2</sup><em>O</em>,<em>O</em>′)copper(II) (<em>P</em>2<sub>1</sub>/<em>n</em>) features an almost ideal square-planar CuO<sub>4</sub> core and forms offset chains along [011] consolidated by π–π, weak π–metal and C—H⋯O contacts. Hirshfeld analysis shows dominant H⋯H contacts (54.8%); DFT (UB3LYP, ECP on Cu) gives HOMO/LUMO = −6.19/−1.83 eV (Δ<em>E</em> = 4.36 eV), consistent with mixed MLCT/ligand-centered transitions and high electronic stability.</div></div><div><div>In the title compound, [Cu(C<sub>10</sub>H<sub>9</sub>O<sub>2</sub>)<sub>2</sub>], which crystallizes in space group <em>P</em>2<sub>1</sub>/<em>n</em>, the central Cu<sup>II</sup> ion is four-coordinate and closely approaches an ideal square-planar geometry: Cu—O = 1.9173 (18)–1.920 (2) Å, O—Cu—O = 93.34 (7)°, τ<sub>4</sub> = 0.00, CShM(square-planar) = 0.085. The crystal packing features offset chains along [011] consolidated by π–π inter­actions [<em>Cg</em>⋯<em>Cg</em> = 3.1293 (1) Å], weak π–metal contacts [<em>Cg</em>⋯Cu = 3.390 (2) Å], and C—H⋯O contacts; Hirshfeld surface analysis shows dominant H⋯H contacts (54.8%), followed by H⋯C (18.8%) and O⋯H (11.3%). DFT (UB3LYP, ECP on Cu) yields <em>E</em>(HOMO) = −6.19 eV, <em>E</em>(LUMO) = −1.83 eV, Δ<em>E</em> = 4.36 eV; the HOMO has a significant metal contribution while the LUMO is ligand π* in character, indicating mixed metal-to-ligand charge-transfer (MLCT)/ligand-centered transitions and high electronic stability.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 77-81"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963251","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}
引用次数: 0
Synthesis, crystal structure and Hirshfeld surface analysis of bis­(1H-benzimidazole-κN3)bis(benzimidazole-2-carboxyl­ato-κ2N3,O)cobalt(II) 双- (1h -苯并咪唑-κ n3)双(苯并咪唑-2-羧基- -κ 2n3,O)钴(II)的合成、晶体结构及Hirshfeld表面分析
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025011211
Farangiz Khujayeva , Sardor Murodov , Rukhshona Muratkulova , Soliha Rixsiboyeva , Kambarali Turgunov , Bakhodir Tashkhodjaev , Shakhlo Daminova
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of bis­(1H-benzimidazole-κN3)bis(benzimidazole-2-carboxyl­ato-κ2N3,O)cobalt(II)","authors":"Farangiz Khujayeva ,&nbsp;Sardor Murodov ,&nbsp;Rukhshona Muratkulova ,&nbsp;Soliha Rixsiboyeva ,&nbsp;Kambarali Turgunov ,&nbsp;Bakhodir Tashkhodjaev ,&nbsp;Shakhlo Daminova","doi":"10.1107/S2056989025011211","DOIUrl":"10.1107/S2056989025011211","url":null,"abstract":"<div><div>The cobalt(II) complex, [C<sub>30</sub>H<sub>22</sub>CoN<sub>8</sub>O<sub>4</sub>], crystallizes in the monoclinic space group <em>P2</em><sub>1</sub><em>/c</em>, with the Co<sup>+2</sup> ion adopting an octa­hedral coordination environment. The crystal structure features N—H⋯O hydrogen bonds and C—H⋯π contacts forming a chain along [011]. Hirshfeld surface analysis indicates that H⋯C/C⋯H and H⋯H contacts dominate the inter­molecular inter­actions.</div></div><div><div>The title complex, [Co(C<sub>8</sub>H<sub>5</sub>N<sub>2</sub>O<sub>2</sub>)<sub>2</sub>(C<sub>7</sub>H<sub>6</sub>N<sub>2</sub>)<sub>2</sub>], crystallizes in the monoclinic space group <em>P2</em><sub>1</sub><em>/c</em> with one-half of the mol­ecule in the asymmetric unit. The Co<sup>2+</sup> ion exhibits a distorted octa­hedral environment formed by two monodentate benzimidazole ligands and two bidentate benzimidazole-2-carboxyl­ate ligands. The crystal packing features N—H⋯O hydrogen bonds and C—H⋯π contacts, which generate a chain along [011]. Hirshfeld surface analysis shows that H⋯C/C⋯H (36.2%) and H⋯H (35.3%) contacts dominate the inter­molecular inter­actions, followed by O⋯H/H⋯O and N⋯H/H⋯N contributions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 91-95"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963222","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}
引用次数: 0
Different inter­molecular inter­actions in solvated and unsolvated isatin-based di­thio­carbazate imine derivatives 溶剂化和非溶剂化isatin基二硫代氨基甲酸亚胺衍生物的分子间相互作用
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025011028
Aidan P. McKay , David B. Cordes , Mohd Abdul Fatah Abdul Manan
{"title":"Different inter­molecular inter­actions in solvated and unsolvated isatin-based di­thio­carbazate imine derivatives","authors":"Aidan P. McKay ,&nbsp;David B. Cordes ,&nbsp;Mohd Abdul Fatah Abdul Manan","doi":"10.1107/S2056989025011028","DOIUrl":"10.1107/S2056989025011028","url":null,"abstract":"<div><div>The crystal structures of a solvated and an unsolvated di­thio­carbazate imine derivatives are compared and contrasted.</div></div><div><div>The syntheses and structures of 2-fluoro­benzyl (<em>Z</em>)-2-(2-oxoindolin-3-yl­idene)hydrazine-1-carbodi­thio­ate dimethyl sulfoxide monosolvate, C<sub>16</sub>H<sub>12</sub>FN<sub>3</sub>OS<sub>2</sub>·C<sub>2</sub>H<sub>6</sub>OS (<strong>1</strong>) and 2-fluoro­benzyl (<em>Z</em>)-2-(5-bromo-2-oxoindolin-3-yl­idene)hydrazine-1-carbodi­thio­ate, C<sub>16</sub>H<sub>11</sub>BrFN<sub>3</sub>OS<sub>2</sub> (<strong>2</strong>) are reported. Both structures feature a <em>Z</em>-configuration with respect to the C=N bond and the fluoro­benzyl ring is approximately orthogonal to the isatin moiety. For <strong>1</strong>, the crystal packing features weak C<sub>ar</sub>—H⋯S (ar = aromatic) hydrogen bonds that link adjacent mol­ecules in a <em>C</em>(10) fashion to form pleated chains propagating along [001] and short S⋯O contacts between dimethyl sulfoxide solvent mol­ecules forming chains along [010]. The N—H hydrogen bond donors in <strong>1</strong> form either intra­molecular or discrete N—H⋯O<sub>(DMSO)</sub> hydrogen bonds. In <strong>2</strong>, alternating <em>R</em><sup>2</sup><sub>2</sub>(8)-type pairwise N—H⋯O hydrogen bonds and short F⋯Br contacts link the mol­ecules into chains propagating along [210]. The later unsolvated structure is of notably poorer quality and exhibits disorder in its <em>o</em>-fluoro­benzyl group, with a 180° flip and a small twist around the S—C bond. These findings are consistent with the results of Hirshfeld surface analyses.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 72-76"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963219","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}
引用次数: 0
Synthesis and crystal structure of Sr2Cu(OH)4[B(OH)4]2 Sr2Cu(OH)4[B(OH)4]2的合成与晶体结构
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025011491
Hibiki Kunisawa , Jun-ichi Yamaura , Toshihiro Nomura
{"title":"Synthesis and crystal structure of Sr2Cu(OH)4[B(OH)4]2","authors":"Hibiki Kunisawa ,&nbsp;Jun-ichi Yamaura ,&nbsp;Toshihiro Nomura","doi":"10.1107/S2056989025011491","DOIUrl":"10.1107/S2056989025011491","url":null,"abstract":"<div><div>The isotypic strontium analogue of the mineral henmilite, Sr<sub>2</sub>Cu(OH)<sub>4</sub>[B(OH)<sub>4</sub>]<sub>2</sub>, displays a quasi two-dimensional spin system with Cu<sup>II</sup> ions.</div></div><div><div>Single crystals of distrontium copper(II) tetra­hydroxide bis­(tetra­hydroxidoborate), Sr<sub>2</sub>Cu(OH)<sub>4</sub>[B(OH)<sub>4</sub>]<sub>2</sub>, were obtained by an ammonia evaporation method at room temperature. The compound crystallizes in the triclinic system, space group <em>P</em>1, and is isotypic with the calcium analogue henmilite, Ca<sub>2</sub>Cu(OH)<sub>4</sub>[B(OH)<sub>4</sub>]<sub>2</sub>. The {Cu(OH)<sub>4</sub>} units form a deformed square lattice in the <em>ac</em> plane, giving rise to a quasi-two-dimensional arrangement of Cu<sup>II</sup> ions. An intricate network of O—H⋯O hydrogen bonds of medium strengths with the [B(OH)<sub>4</sub>] units as the primary donor groups consolidate the framework structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 103-106"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963229","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}
引用次数: 0
Crystal structure and Hirshfeld surface analysis of [FeCl4(LH)2] (LH = 1H-imidazo[4,5-b]pyridin-4-ium) [FeCl4(LH)2] (LH = 1h -咪唑[4,5-b]吡啶-4-ium)的晶体结构和Hirshfeld表面分析
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025010564
Soffa Imene , Bouhidel Zakaria , Sahli Kaouther , Cherouana Aouatef , Bendeif El-Eulmi
{"title":"Crystal structure and Hirshfeld surface analysis of [FeCl4(LH)2] (LH = 1H-imidazo[4,5-b]pyridin-4-ium)","authors":"Soffa Imene ,&nbsp;Bouhidel Zakaria ,&nbsp;Sahli Kaouther ,&nbsp;Cherouana Aouatef ,&nbsp;Bendeif El-Eulmi","doi":"10.1107/S2056989025010564","DOIUrl":"10.1107/S2056989025010564","url":null,"abstract":"<div><div>The crystal structure of the complex tetra­chlorido­bis­(1<em>H</em>-imidazo[4,5-<em>b</em>]pyridin-4-ium-κ<em>N</em><sup>3</sup>)iron(II) has been determined. The compound crystallizes in the monoclinic system and shows an octa­hedral coordination environment around the Fe centre.</div></div><div><div>The title coordination complex tetra­chlorido­bis­(1<em>H</em>-imidazo[4,5-<em>b</em>]pyridin-4-ium-κ<em>N</em><sup>3</sup>)iron(II), [FeCl<sub>4</sub>(C<sub>6</sub>H<sub>6</sub>N<sub>3</sub>)<sub>2</sub>] or [FeCl<sub>4</sub>(LH)<sub>2</sub>], was synthesized and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in the triclinic space group <em>P</em>1. The iron atom (site symmetry <blockquote><div><figure></figure></div></blockquote>) is hexa-coordinated, adopting a slightly distorted octa­hedral geometry defined by two 1<em>H</em>-imidazo[4,5-<em>b</em>]pyridinium ligands and four chloride anions. In the crystal, N—H⋯Cl hydrogen bonds generate two-dimensional layers parallel to the <em>ab</em> plane, while the three-dimensional supra­molecular framework is further consolidated by C—H⋯Cl inter­actions. In addition, π–π stacking inter­actions contribute to the overall cohesion of the crystal structure. Hirshfeld surface analysis indicates the significance of various inter­molecular contacts in the crystal packing, with major contributions from Cl⋯H/H⋯Cl (43.2%), H⋯H (22.5%), C⋯H/H⋯C (16.4%), H⋯N/N⋯H (4.4%), N⋯C/C⋯N (3.7%), C⋯C (3.6%), Cl⋯N/N⋯Cl (3.2%), Cl⋯C/C⋯Cl (2.4%), and N⋯N (0.6%) inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 10-13"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963291","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}
引用次数: 0
Crystal structure and near-infrared emission of trans-di­chlorido­(di­meth­oxy­phenyl­phosphine)[4,4′,4′′-tris­(meth­oxy­carbon­yl)-2,2′:6′,2′′-terpyridine]­ruthenium(II) monohydrate 反式二氯-(二甲基氧基苯基膦)[4,4 ',4 " -三-(甲基氧基碳基)-2,2 ':6 ',2 " -三吡啶]-钌(II)一水合物的晶体结构和近红外发射
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025010862
Takumi Kinoshita , Hiroshi Segawa
{"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 ,&nbsp;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}
引用次数: 0
Synthesis, crystal structure and Hirshfeld surface of bis­(acetato-κ2O,O′)(2-benzyl-1H-benzimidazole-κN3)copper(II) 双-(乙酰氨基-κ 2o,O ')(2-苄基- 1h -苯并咪唑-κ n3)铜(II)的合成、晶体结构和Hirshfeld表面
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025010813
Gulnoza Boboyeva , Gulbeka Mamatova , Sardor Murodov , Komila Ganiyeva , Kambarali Turgunov , Bakhodir Tashkhodjaev , Shakhlo Daminova
{"title":"Synthesis, crystal structure and Hirshfeld surface of bis­(acetato-κ2O,O′)(2-benzyl-1H-benzimidazole-κN3)copper(II)","authors":"Gulnoza Boboyeva ,&nbsp;Gulbeka Mamatova ,&nbsp;Sardor Murodov ,&nbsp;Komila Ganiyeva ,&nbsp;Kambarali Turgunov ,&nbsp;Bakhodir Tashkhodjaev ,&nbsp;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}
引用次数: 0
Crystal structure and Hirshfeld surface analysis of 2-oxo-4-phenyl-2,5,6,7,8,9-hexa­hydro-1H-cyclohepta­[b]pyridine-3-carbo­nitrile 2-氧-4-苯基-2,5,6,7,8,9-六氢- 1h -环庚- [b]吡啶-3-碳腈的晶体结构和Hirshfeld表面分析
IF 0.6
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-01-01 DOI: 10.1107/S2056989025010771
Uthirapathi Rajapandiyan , Muruganandham Rajkumar , Haridoss Manikandan , Velusamy Rajathi , Sivashanmugam Selvanayagam
{"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 ,&nbsp;Muruganandham Rajkumar ,&nbsp;Haridoss Manikandan ,&nbsp;Velusamy Rajathi ,&nbsp;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}
引用次数: 0
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