Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure and Hirshfeld surface analysis of ethyl 2-amino-4-(4-chloro­phen­yl)-5,6,7,8,9,10-hexa­hydro­cyclo­octa­[b]pyridine-3-carboxyl­ate","authors":"Srinivasan Pazhamalai ,&nbsp;Chandiran Jayakodi ,&nbsp;Velayutham Mahalakshmi ,&nbsp;Rajendran Arivu Selvan ,&nbsp;Sivashanmugam Selvanayagam","doi":"10.1107/S2056989026003087","DOIUrl":"10.1107/S2056989026003087","url":null,"abstract":"<div><div>In the title compound, the cyclo­octene ring has a boat–chair conformation.</div></div><div><div>In the title compound, C₂₀H₂₃ClN₂O₂, the cyclo­octene ring has a boat–chair conformation. The ethyl formate moiety is equally disordered over two positions. The dihedral angle between the pyridine and chloro­phenyl rings is 81.33 (13)°. An intra­molecular N—H⋯O hydrogen bond helps to stabilize the mol­ecular conformation. In the crystal, N—H⋯N hydrogen-bonding leads to the formation of dimers with an <em>R</em>₂²(8) graph-set motif. Additional consolidation of the packing in the crystal is achieved through C—H⋯π and π–π stacking inter­actions. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute by far the most to the crystal packing (63.6%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 4","pages":"Pages 413-417"},"PeriodicalIF":0.6,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637535","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}

{"title":"Crystal structure and Hirshfeld surface analysis of 3,3′-(sulfanedi­yl)bis­(2-iodo-1-methyl-1H-indole)","authors":"Adisa Ayobami ,&nbsp;Abid Shaikh ,&nbsp;Clifford W. Padgett","doi":"10.1107/S2056989026002872","DOIUrl":"10.1107/S2056989026002872","url":null,"abstract":"<div><div>The title compound consists of two <em>N</em>-methyl-2-iodo­indole units linked by a thio­ether bridge in a <em>gauche</em> conformation. In the crystal, short I⋯C and I⋯π contacts dominate the packing and generate a herringbone motif.</div></div><div><div>The title compound, C₁₈H₁₄I₂N₂S, comprises two <em>N</em>-methyl-2-iodo­indole fragments linked at the 3-positions by a thio­ether bridge. The sulfur atom adopts a typical thio­ether geometry, and the C—S—C linkage is <em>gauche</em> on both sides, with C—S—C—C torsion angles of −64.1 (11) and −48.3 (10)°. The indole units are essentially planar and are strongly inclined to one another, with an inter­planar angle of 103.3 (3)°. The compound crystallizes in the ortho­rhom­bic space group <em>Fdd2</em>; the mol­ecule lacks classical hydrogen-bond donors, and no significant hydrogen bonding or π–π stacking is observed. The packing is dominated by van der Waals inter­actions together with short I⋯C and I⋯π contacts, giving a herringbone arrangement and forming chains along the <em>b</em> axis. Hirshfeld surface analysis indicates that H⋯H (33.1%), H⋯C/C⋯H (25.5%) and H⋯I/I⋯H (24.4%) contacts make the largest contributions to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 4","pages":"Pages 418-421"},"PeriodicalIF":0.6,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637540","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}

{"title":"Structural elucidation and Hirshfeld surface analysis of a fused thio­phene ester: methyl 3-[(naphtho­[2,1-b]thio­phen-5-yl)meth­yl]-1-benzo­thio­phene-2-carboxyl­ate","authors":"Sekaran Ranjith ,&nbsp;Ayyamperumal Nataraj ,&nbsp;Kabali Divya Bharathi ,&nbsp;Arasambattu K. Mohanakrishnan","doi":"10.1107/S2056989026002239","DOIUrl":"10.1107/S2056989026002239","url":null,"abstract":"<div><div>In the title compound, the two aromatic ring systems are arranged almost perpendicular to each other [dihedral angle 88.5 (2)°].</div></div><div><div>The title compound, C₂₃H₁₆O₂S₂, is a benzo[<em>b</em>]thio­phene-2-carboxyl­ate derivative and consists of naphtho­thio­phene and benzo­thio­phene moieties bridged by a methyl­ene group. The dihedral angle between the two aromatic ring systems is 88.5 (2)°. Intra­molecular C—H⋯O inter­actions generate an <em>S</em>(6) ring motif. The acetate group assumes an extended conformation. Weak C—H⋯π and π–π stacking inter­actions are present in the crystal structure, together with a short S⋯S inter­action of 3.77 (8) Å. A Hirshfeld surface analysis indicates that H⋯H inter­actions contribute the most to the crystal packing (34.9%).Please give email addresses for all authors</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 4","pages":"Pages 336-340"},"PeriodicalIF":0.6,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637627","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}

{"title":"A second monoclinic polymorph of ferrocenecarboxaldehyde","authors":"Jamal Lasri ,&nbsp;Yaseen A. Almehmadi ,&nbsp;Naser E. Eltayeb ,&nbsp;Tuncer Hökelek ,&nbsp;Aidan P. McKay","doi":"10.1107/S205698902600229X","DOIUrl":"10.1107/S205698902600229X","url":null,"abstract":"<div><div>The asymmetric unit of the title compound contains two crystallographically independent ferrocenecarboxaldehyde mol­ecules. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the <em>b</em>-axis direction. The hydrogen bonding, π–π, C—H⋯π(ring) and van der Waals inter­actions are the dominant inter­actions in the crystal packing.</div></div><div><div>The title compound, [Fe(C₅H₅)(C₆H₅O)] (<strong>I</strong>), crystallizes in the space group <em>P</em>2₁ with two crystallographically independent ferrocenecarboxaldehyde mol­ecules in the asymmetric unit, in which the C—O bond lengths and also the O—C—C bond angles of the carboxaldehyde moieties have significantly different values. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the <em>b</em>-axis direction. The π–π stacking inter­actions between the parallel ferrocene rings [centroid-to-centroid distances of 3.305 (4) and 3.293 (4) Å] and the C—H⋯π(ring) inter­actions help to consolidate the packing. Compound <strong>I</strong> is a polymorph of the previously reported form of ferrocenecarboxaldehyde [Sato <em>et al.</em> (1984<span><span>#</span></span>). <em>Bull. Chem. Soc. Jpn</em><strong>57</strong>, 634–638; Lousada <em>et al.</em> (2008<span><span>#</span></span>). <em>J. Phys. Chem. A.</em><strong>112</strong>, 2977–2987], which crystallizes in the space group <em>P</em>2₁2₁2₁ with one mol­ecule in the asymmetric unit. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (54.8%), H⋯C/C⋯H (26.5%) and H⋯O/O⋯H (18.4%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 53.38 ų and 6.03%, showing that there is no large cavity in the crystal packing. Hydrogen bonding, π–π, C—H⋯π(ring) and van der Waals inter­actions are the dominant inter­actions in the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 4","pages":"Pages 349-352"},"PeriodicalIF":0.6,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637479","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}

{"title":"Crystal structures and Hirshfeld surface comparison of fumarate and bromide salts of the etoxazole metabolite designated R7 (aminium ions)","authors":"Thaluru M. Mohan Kumar ,&nbsp;Chaluvarangaiah Sowbhagya ,&nbsp;Papegowda Bhavya ,&nbsp;Hemmige S. Yathirajan ,&nbsp;Sean Parkin","doi":"10.1107/S2056989026002197","DOIUrl":"10.1107/S2056989026002197","url":null,"abstract":"<div><div>The crystal structures and Hirshfeld-surface analyses of bromide and fumarate salts of metabolite ’R7′ of the insecticide/acaricide etoxazole are presented.</div></div><div><div>Etoxazole (C₂₁H₂₃F₂NO₂) is a fluorinated insecticide/acaricide that acts as an inhibitor of chitin biosynthesis. Its degradation products include several persistent environmental contaminants, including a metabolite designated ‘R7’ (C₁₉H₂₅F₂NO₃), which has a readily protonated amine group, to give the R7H⁺ cation, namely, 2-aza­niumyl-2-(4-<em>tert</em>-butyl-2-eth­oxy­phen­yl)ethyl 2,6-di­fluoro­benzoate. This paper reports the crystal structures of two salts of R7H⁺: the bromide (<strong>I</strong>: C₂₁H₂₆F₂NO₃⁺·Br⁻) and the 3-carb­oxy­prop-2-enoate (hereafter fumarate) (<strong>II</strong>: C₂₁H₂₆F₂NO₃⁺·C₄H₃O₄⁻). Although the R7H⁺ cations in <strong>I</strong> and <strong>II</strong> are chemically identical, the salts crystallize in substanti­ally different structures. Crystals of <strong>I</strong> are tetra­gonal, space-group type <em>P</em>42₁<em>c</em>, whereas those of <strong>II</strong> are monoclinic, space-group type <em>P</em>2₁/<em>n</em>, each containing one cation–anion pair in their respective asymmetric units (<em>Z</em>′ = 1). The R7H⁺ cation in both structures feature a central 2-aza­niumyl linker connecting 4-<em>tert</em>-butyl-2-eth­oxy­phenyl and 2,6-di­fluoro­benzoate rings. Cation conformation is primarily governed by different torsional degrees of freedom, leading to distinct overall conformations. The crystal packing in <strong>I</strong> is driven by N—H⋯Br hydrogen bonds, π–π and C—H⋯π inter­actions, which arrange the cations into columns parallel to the crystallographic <em>c</em>-axis. In contrast, the packing in <strong>II</strong> consists of N—H⋯O hydrogen bonds to adjacent fumarate anions, forming extended hydrogen-bonded chains. The fumarate anions are sandwiched between R7H⁺ cations, placing the fumarate double bond between aromatic rings. Hirshfeld-surface analysis shows that inter­molecular contacts in both structures are dominated by inter­actions involving hydrogen (93.4% in <strong>I</strong>, 92.2% in <strong>II</strong>).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 4","pages":"Pages 326-330"},"PeriodicalIF":0.6,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637488","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}

{"title":"1-Ethenyl-2-(methyl­sulfan­yl)-4,4-diphenyl-4,5-di­hydro-1H-imidazol-5-one (Thio­phenytoin analogue): synthesis, structure and Hirshfeld surface analysis","authors":"Abderrazzak El Moutaouakil Ala Allah ,&nbsp;Chiara Massera ,&nbsp;Joel T. Mague ,&nbsp;Abdulsalam Alsubari ,&nbsp;Youssef Ramli","doi":"10.1107/S2056989026002616","DOIUrl":"10.1107/S2056989026002616","url":null,"abstract":"<div><div>The title compound C₁₈H₁₆N₂OS has a slightly ruffled imidazolone ring with N–C π delocalization. In the crystal, C—H⋯O dimers link into <em>b</em>-axis chains <em>via</em> C—H⋯π contacts, with H⋯H inter­actions dominating the packing.</div></div><div><div>The title mol­ecule, C₁₈H₁₆N₂OS, exhibits a slight ‘ruffling’ of the imidazolone ring, and the lone pair on the tricoordinate nitro­gen atom is involved in N→C π-bonding within the ring. Both the methyl group bonded to sulfur and the vinyl substituent lie very close to the plane of the five-membered ring. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are linked into chains extending along the <em>b</em>-axis direction by C—H⋯π(ring) inter­actions. Hirshfeld surface analysis indicates that H⋯H inter­actions account for more than half of the inter­molecular contacts, with C—H⋯π(ring) inter­actions contributing a further quarter of the total.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 4","pages":"Pages 366-370"},"PeriodicalIF":0.6,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637548","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}

{"title":"Crystal structure and Hirshfeld surface analysis of luteolin dimethyl sulfoxide monosolvate","authors":"Jia Xu","doi":"10.1107/S2056989026002720","DOIUrl":"10.1107/S2056989026002720","url":null,"abstract":"<div><div>The title compound crystallizes in the monoclinic space group <em>P</em>2₁. The luteolin mol­ecule adopts a planar conformation, and the crystal structure is consolidated by extensive hydrogen-bonding inter­actions.</div></div><div><div>The title compound, 3′,4′,5,7-tetrahydroxyflavone dimethyl sulfoxide monosolvate (LUT-DMSO), C₂H₆OS·C₁₅H₁₀O₆, crystallizes in the monoclinic space group <em>P</em>2₁. The LUT mol­ecule adopts a planar conformation, and the crystal structure is consolidated by extensive hydrogen-bonding inter­actions. Hirshfeld surface analysis indicates that the predominant inter­molecular inter­actions are O⋯H/H⋯O, C⋯H/H⋯C, and H⋯H, with these contacts contributing significantly to the overall cohesion of the crystal.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 4","pages":"Pages 375-378"},"PeriodicalIF":0.6,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637546","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}

{"title":"Crystal structure and Hirshfeld surface analysis of the coordination compound di­aqua­[5,10,15,20-tetra­kis­(4-chloro­phen­yl)porphyrinato-κ4N]magnesium(II)","authors":"Mona A. Alamri","doi":"10.1107/S2056989026000836","DOIUrl":"10.1107/S2056989026000836","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The mol­ecular structure and Hirshfeld surface analysis of the di­aqua­[5,10,15,20-tetra­kis­(4-chloro­phen­yl)porphyrinato-κ&lt;sup&gt;4&lt;/sup&gt;&lt;em&gt;N&lt;/em&gt;}magnesium(II) coordination compound with the formula [Mg(C&lt;sub&gt;44&lt;/sub&gt;H&lt;sub&gt;24&lt;/sub&gt;ClN&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt;)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;] is described. The crystal structure of this new Mg&lt;sup&gt;II&lt;/sup&gt; metalloporphyrin features C—H⋯π inter­actions involving the pyrrole rings and non-conventional O—H⋯Cl hydrogen bonds between the axial aqua ligand and a nearby [Mg(TClPP)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;] mol­ecule.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;The mol­ecular structure and Hirshfeld surface analysis of the di­aqua­[5,10,15,20-tetra­kis­(4-chloro­phen­yl)porphyrinato-κ&lt;sup&gt;4&lt;/sup&gt;&lt;em&gt;N&lt;/em&gt;}magnesium(II) coordination compound with the formula [Mg(C&lt;sub&gt;44&lt;/sub&gt;H&lt;sub&gt;24&lt;/sub&gt;ClN&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt;)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;] is described. The crystal structure of this new Mg&lt;sup&gt;II&lt;/sup&gt; metalloporphyrin features C—H⋯π inter­actions involving the pyrrole rings and non-conventional O—H⋯Cl hydrogen bonds between the axial aqua ligand and a nearby [Mg(TClPP)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;] mol­ecule.&lt;/div&gt;&lt;div&gt;&lt;div&gt;During the synthesis of the (oxalato)[5,10,15,20-tetra­kis­(4-chlor­ophen­yl)porphyrinato]magnesium(II) ([Mg(TClPP)(ox)]) complex [TClPP = 5,10,15,20-tetra­kis­(4-chloro­phen­yl)porphyrinate and ox = oxalate], the title compound, [Mg(C&lt;sub&gt;44&lt;/sub&gt;H&lt;sub&gt;24&lt;/sub&gt;ClMgN&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt;)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;] ([Mg(TClPP)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;]), was obtained as a by-product. The di­aqua–Mg&lt;sup&gt;II&lt;/sup&gt; porphyrin complex crystallizes in the &lt;em&gt;I&lt;/em&gt;4/&lt;em&gt;m&lt;/em&gt; space group. In the asymmetric unit, except for two carbon atoms of the phenyl ring, all atoms lie on special positions. In the crystal, the [Mg(TClPP)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;] mol­ecules form layers parallel to the &lt;em&gt;a&lt;/em&gt; axis. The crystal packing features C—H⋯π inter­actions involving the pyrrole rings and non-conventional O—H⋯Cl hydrogen bonds between the oxygen atom of the water axial ligands and the chloride of neighboring phenyl groups. Hirshfeld surface analysis indicates that inter­molecular contacts are dominated by H⋯H (50.2%), followed by H⋯Cl (21.6%) and H⋯C (21.2%) inter­actions, then by less chemically meaningful C⋯Cl (6.0%) contacts.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;During the synthesis of the (oxalato)[5,10,15,20-tetra­kis­(4-chlor­ophen­yl)porphyrinato]magnesium(II) ([Mg(TClPP)(ox)]) complex [TClPP = 5,10,15,20-tetra­kis­(4-chloro­phen­yl)porphyrinate and ox = oxalate], the title compound, [Mg(C&lt;sub&gt;44&lt;/sub&gt;H&lt;sub&gt;24&lt;/sub&gt;ClMgN&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt;)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;] ([Mg(TClPP)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;]), was obtained as a by-product. The di­aqua–Mg&lt;sup&gt;II&lt;/sup&gt; porphyrin complex crystallizes in the &lt;em&gt;I&lt;/em&gt;4/&lt;em&gt;m&lt;/em&gt; space group. In the asymmetric unit, except for two carbon atoms of the phenyl ring, all atoms lie on special positions. In the crystal, the [Mg(TClPP)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 3","pages":"Pages 249-253"},"PeriodicalIF":0.6,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147375783","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}

{"title":"Crystal structure of a π-conjugated N-donor ligand-bridged anionic bis­muth(III) iodide one-dimensional coordination polymer","authors":"Naohiro Takahashi ,&nbsp;Yuki Endo ,&nbsp;Hiyori Sasaki ,&nbsp;Takashi Okubo","doi":"10.1107/S2056989026001362","DOIUrl":"10.1107/S2056989026001362","url":null,"abstract":"<div><div>A π-conjugated N-donor ligand links μ₂-iodido-bridged dinuclear [Bi₂I₈]²⁻ units to afford a rare one-dimensional anionic iodido­bis­muth(III) coordination polymer, which was synthesized and structurally characterized by single-crystal X-ray diffraction.</div></div><div><div>The crystal structure of a one-dimensional anionic bis­muth(III) iodide coordination polymer, <em>catena</em>-poly[[tri­iodido­bis­muth(III)]-di-μ-iodido-[tri­iodido­bis­muth(III)]-μ-4,7-bis­(pyridin-4-yl)benzo[<em>c</em>][1,2,5]thia­diazole], {(C₁₆H₃₆N)₂[Bi₂I₈(C₁₆H₁₀N₄S)]}_<em>n</em>, constructed from μ₂-iodido-bridged dinuclear [Bi₂I₈]²⁻ units and the π-conjugated N-donor ligand 4,7-bis­(pyridin-4-yl)benzo[<em>c</em>][1,2,5]thia­diazole (dpbt) is reported. Each Bi^III centre adopts a distorted octa­hedral geometry with five iodido ligands and one nitro­gen donor atom. The dinuclear units are linked by dpbt to form infinite chains, with charge balance provided by tetra-<em>n</em>-butyl­ammonium cations. The crystal packing is governed by C—H⋯I hydrogen bonds and C—H⋯π inter­actions, while π–π stacking is suppressed by steric effects. Anionic iodido­bis­muth polymers of this type are rare.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 3","pages":"Pages 309-312"},"PeriodicalIF":0.6,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147375836","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}

{"title":"Synthesis and structure of a binuclear calcium nitrate coordination complex with bridging zwitterionic nicotinic acid","authors":"Gulmira Burkitbaeva ,&nbsp;Zulfiya Djumanazarova ,&nbsp;Aysanem Bektursinova ,&nbsp;Jamshid Ashurov ,&nbsp;Shakhnoza Kadirova ,&nbsp;Odil Choriev ,&nbsp;Saule Meldebekova ,&nbsp;Batirbay Torambetov","doi":"10.1107/S2056989026001271","DOIUrl":"10.1107/S2056989026001271","url":null,"abstract":"<div><div>The crystal structure of [Ca₂(C₆H₅NO₂)₂(H₂O)₂(NO₃)₂] reveals an eight-coordinate distorted dodeca­hedral Ca^II center with mixed ligands. A Hirshfeld surface analysis elucidated the inter­molecular inter­actions consolidating the crystal.</div></div><div>The crystal structure of [Ca₂(C₆H₅NO₂)₂(H₂O)₂(NO₃)₂] reveals an eight-coordinate distorted dodeca­hedral Ca^II center with mixed ligands. A Hirshfeld surface analysis elucidated the inter­molecular inter­actions consolidating the crystal.</div><div><div>The title coordination complex, bis­(μ-pyridin-1-ium-3-carboxyl­ato-κ²<em>O</em>:<em>O</em>′)bis­[di­aqua­bis­(nitrato-κ²<em>O</em>,<em>O</em>′)calcium(II)], [Ca₂(C₆H₅NO₂)₂(NO₃)₄(H₂O)₄], was prepared from calcium nitrate and nicotinic acid in a water–ethanol solvent mixture. The asymmetric unit contains a half mol­ecule of the complex, with the calcium atom exhibiting a coordination number of eight, forming a distorted dodeca­hedral geometry with a mixed-ligand environment. The μ₂-O,<em>O</em>′ bridging zwitterionic nicotinic acid mol­ecules generate a centrosymmetric dinuclear complex. The extended structure features N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, which generate a three-dimensional network. Hirshfeld surface and two-dimensional fingerprint plot analyses were performed to qu­antify and visualize the inter­molecular inter­actions contributing to the overall cohesion of the structure.</div></div><div>The title coordination complex, bis­(μ-pyridin-1-ium-3-carboxyl­ato-κ²<em>O</em>:<em>O</em>′)bis­[di­aqua­bis­(nitrato-κ²<em>O</em>,<em>O</em>′)calcium(II)], [Ca₂(C₆H₅NO₂)₂(NO₃)₄(H₂O)₄], was prepared from calcium nitrate and nicotinic acid in a water–ethanol solvent mixture. The asymmetric unit contains a half mol­ecule of the complex, with the calcium atom exhibiting a coordination number of eight, forming a distorted dodeca­hedral geometry with a mixed-ligand environment. The μ₂-O,<em>O</em>′ bridging zwitterionic nicotinic acid mol­ecules generate a centrosymmetric dinuclear complex. The extended structure features N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, which generate a three-dimensional network. Hirshfeld surface and two-dimensional fingerprint plot analyses were performed to qu­antify and visualize the inter­molecular inter­actions contributing to the overall cohesion of the structure.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 3","pages":"Pages 278-281"},"PeriodicalIF":0.6,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147375883","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}