Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Synthesis, crystal structure and Hirshfeld analysis of a novel supra­molecular compound [Co(tsc)3]2[Co(cit)2](NO3)4·4H2O","authors":"Guzal Nuralieva ,&nbsp;Oydinoy Umirzakova ,&nbsp;Batirbay Torambetov ,&nbsp;Abdusamat Rasulov ,&nbsp;Jamshid Ashurov ,&nbsp;Shakhnoza Kadirova","doi":"10.1107/S2056989025001136","DOIUrl":"10.1107/S2056989025001136","url":null,"abstract":"<div><div>The mol­ecular and crystal structures of the coordination compound [Co(tsc)₃]₂[Co(cit)₂](NO₃)₄·4H₂O are reported. Fingerprint plots were generated to investigate various inter­molecular inter­actions.</div></div><div><div>A new cobalt complex, bis­[tris­(amino­thio­urea)cobalt(III)] bis­[2-(carb­oxy­methyl)-2-hy­droxy­butane­dioato]cobalt(II) tetra­nitrate tetra­hydrate, [Co(CH₅N₃S)₃][Co(C₆H₆O₇)₂]_0.5(NO₃)₂·2H₂O, designated as [Co(tsc)₃]₂[Co(cit)₂](NO₃)₄·4H₂O, was synthesized. Two crystallographically independent cobalt centers are present. In the first, the central metal atom is chelated by three thio­semicarbazide ligands in a bidentate fashion whereas the second, positioned on a crystallographic inversion center, is hexa­coordinated by two citrate anions in a distorted octa­hedral geometry. Additionally, two water mol­ecules and two nitrate anions are present in the asymmetric unit. Hirshfeld surface analysis revealed that the presence of numerous donor and acceptor groups in the complex, which facilitate hydrogen-bonding inter­actions that contribute significantly to the overall cohesion of the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 248-251"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891588/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603329","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}

{"title":"Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4′-[(4-bromobenzo­yl)­oxy]biphenyl-4-carboxyl­ate: a compound with bromine⋯oxygen contacts","authors":"Hanumaiah Anilkumar ,&nbsp;Selvaraj Selvanandan ,&nbsp;Metikurke Amruthesh Omkariah ,&nbsp;Mahadevaiah Harish Kumar ,&nbsp;Hosapalya Thimmaiah Srinivasa ,&nbsp;Bandrehalli Siddagangaiah Palakshamurthy","doi":"10.1107/S2056989025001604","DOIUrl":"10.1107/S2056989025001604","url":null,"abstract":"<div><div>Br⋯O contacts between neighboring mol­ecules are present in the crystal of the title compound. Its photophysical properties were estimated by solvatochromic method.</div></div><div><div>In the mol­ecular title compound, C₂₁H₁₅BrO₄, the dihedral angles between the aromatic bromo-benzene ring and the immediate neighbors (first and second aromatic ring of the biphenyl moiety) are 56.57 (2) and 50.91 (4)°. The dihedral angle between the aromatic rings of the biphenyl fragment is 5.78 (4)°. The torsion angles across the ester groups associated with bromo-benzene and methyl moieties are 178.0 (1) and 176.86 (2)°, respectively, revealing an <em>anti</em>-periplanar conformation in both cases. In the crystal, the packing of the mol­ecules is stabilized by Br⋯O contacts running infinitely along [001]. In addition, the crystal packing is consolidated by various C—H⋯π inter­actions. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing arise from H⋯H (27.1%), C⋯H/H⋯C (39.3%), O⋯H/H⋯O (15.4%) and Br⋯H/H⋯Br (10.6%) contacts. The net inter­action energies for the title compound were computed as <em>E</em>_ele = −41.9 kJ mol⁻¹, <em>E</em>_pol = −11 kJ mol⁻¹, <em>E</em>_dis = −209.7 kJ mol⁻¹ and <em>E</em>_rep = 108.9 kJ mol⁻¹, with a total inter­action energy <em>E</em>_tot of −167.9 kJ mol⁻¹. The ground-state dipole moment (μ_g) is calculated as 1.2936 debye and the energy gap between HOMO and LUMO orbitals is 4.5203 eV as calculated with density functional theory using the B3LYP/6–31 G level basis set. The electronic absorption and fluorescence spectra of the compound were recorded and studied in different solvents by varying polarity. These results were used to elucidate the solvatochromic properties, and spectral deviations were studied by the linear solvation energy relationship. Lippert, Bakhshiev, and Bilot–Kawski–Chamma–Viallet equations were used to estimate the ground and excited-state dipole moments (μ_e). The excited dipole moment is found to be higher than the ground state dipole moment, which indicates that π-electrons are more distributed in polar excited mol­ecules.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 264-270"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891586/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603288","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}

{"title":"Crystal structure, Hirshfeld surface analysis, DFT and mol­ecular docking studies of 4′-(benz­yloxy)-[1,1′-biphen­yl]-3-carb­oxy­lic acid","authors":"M. Harish Kumar ,&nbsp;M. Vinduvahini ,&nbsp;H. T. Srinivasa ,&nbsp;H. C. Devarajegowda ,&nbsp;B. S. Palakshamurthy","doi":"10.1107/S2056989025001021","DOIUrl":"10.1107/S2056989025001021","url":null,"abstract":"<div><div>The title mol­ecule was studied by single-crystal X-ray analysis to determine its mol­ecular structure and investigate the inter­actions present. Theoretical (obtained by DFT) and experimental parameters were compared. In addition, Hirshfeld surface analysis and mol­ecular docking studies were performed for the title compound as a ligand and the SARS-Covid-2 (PDB ID:8BEC) protein, specifically the Omicron variant.</div></div><div><div>In the title compound, C₂₀H₁₆O₃, intra­molecular C— H⋯O hydrogen bonds are observed. The dihedral angles between the aromatic benzoic acid ring and the two adjacent aromatic rings are 26.09 (4) and 69.93 (8)°, while the dihedral angle between the aromatic rings connected by the C—O—C—C [torsion angle = −175.9 (2)°] link is 89.11 (3)°. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate <em>R</em>₂²(8) ring motifs. These dimers are further linked by C—H⋯π inter­actions, forming mol­ecular sheets along (010). The mol­ecular structure was optimized by density functional theory (DFT) at the B3LYP/6–311+ G(d,p) level and the bond lengths, angles and torsion angles were compared with experimental values obtained by X-ray diffraction. The HOMO and LUMO were calculated, the energy gap between them being 4.3337 eV. Further, the inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis and fingerprint plots and energy frameworks were generated. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing are from H⋯H (39.7%), H⋯C (39.0%) and H⋯O (18.0%) inter­actions. The energy framework calculations reveal that the dispersion energy (<em>E</em>_dis= 201.0 kJ mol⁻¹) dominates the other energies. Mol­ecular docking studies were carried out for the title compound as a ligand and the SARS-Covid-2 (PDB ID:8BEC) protein, specifically the Omicron variant, was used as a receptor giving a binding affinity of −7.6 kcal mol⁻¹.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 208-213"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891595/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603112","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}

{"title":"Syntheses and structures of two coordination polymers formed by Ni(cyclam)2+ cations and sulfate anions","authors":"Liudmyla V. Tsymbal ,&nbsp;Irina L. Andriichuk ,&nbsp;Lucian G. Bahrin ,&nbsp;Yaroslaw D. Lampeka","doi":"10.1107/S2056989024012337","DOIUrl":"10.1107/S2056989024012337","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The coordination polyhedra of the complex cations in the one-dimensional title coordination polymers represent tetra­gonally distorted &lt;em&gt;trans&lt;/em&gt;-NiN&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; octa­hedra with the four N atoms of the macrocyclic ligand forming the equatorial plane and two O atoms of the sulfate anions occupying the axial positions.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;The asymmetric units of &lt;em&gt;catena&lt;/em&gt;-poly[[(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ&lt;sup&gt;4&lt;/sup&gt;&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;8&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;11&lt;/sup&gt;)nickel(II)]-μ&lt;sub&gt;2&lt;/sub&gt;-sulfato-κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;/em&gt;&lt;sup&gt;3&lt;/sup&gt;:&lt;em&gt;O&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt;], [Ni(SO&lt;sub&gt;4&lt;/sub&gt;)(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;24&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt;)]&lt;sub&gt;&lt;em&gt;n&lt;/em&gt;&lt;/sub&gt; (&lt;strong&gt;I&lt;/strong&gt;), and &lt;em&gt;catena&lt;/em&gt;-poly[[(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ&lt;sup&gt;4&lt;/sup&gt;&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;8&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;11&lt;/sup&gt;)nickel(II)]-μ&lt;sub&gt;2&lt;/sub&gt;-sul­fato-κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;/em&gt;&lt;sup&gt;3&lt;/sup&gt;:&lt;em&gt;O&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt;] hemi[4,4′,4′′,4′′′-(2,2′,4,4′,6,6′-hexa­methyl-[1,1′-biphen­yl]-3,3′,5,5′-tetra­yl)tetra­benzoic acid] nona­hydrate], {[Ni(SO&lt;sub&gt;4&lt;/sub&gt;)(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;24&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt;)]&lt;sub&gt;2&lt;/sub&gt;·C&lt;sub&gt;46&lt;/sub&gt;H&lt;sub&gt;38&lt;/sub&gt;O&lt;sub&gt;8&lt;/sub&gt;·18H&lt;sub&gt;2&lt;/sub&gt;O}&lt;sub&gt;&lt;em&gt;n&lt;/em&gt;&lt;/sub&gt; (&lt;strong&gt;II&lt;/strong&gt;), consist of two crystallographically unique centrosymmetric macrocyclic dications and a sulfate dianion. In &lt;strong&gt;II&lt;/strong&gt; it includes additionally a mol­ecule of the undissociated acid (2,2′,4,4′,6,6′-hexa­meth­yl[1,1′-biphen­yl]-3,3′,5,5′-tetra­yl)tetra­(benzoic acid) located on a crystallographic twofold axis and nine highly disordered water mol­ecules of crystallization. In both compounds, the metal ions are coordinated in the equatorial plane by the four secondary N atoms of the macrocyclic ligand, which adopts the most energetic­ally stable &lt;em&gt;trans&lt;/em&gt;-III conformation. Two O atoms of the sulfate anions occupy the &lt;em&gt;trans&lt;/em&gt;-axial positions resulting in a slightly tetra­gonally distorted &lt;em&gt;trans&lt;/em&gt;-NiN&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; octa­hedral coordination geometry. The crystals of both compounds are composed of parallel coordination polymeric chains running along the [101] and [100] directions in &lt;strong&gt;I&lt;/strong&gt; and &lt;strong&gt;II&lt;/strong&gt;, respectively. The distances between the neighboring metal ions in the chains are significantly different [6.5121 (6) Å in &lt;strong&gt;I&lt;/strong&gt; and 6.0649 (3) Å in &lt;strong&gt;II&lt;/strong&gt;] and this peculiarity is explained by the different spatial directivity of the Ni—O coordination bonds (different S—O—Ni angles). As a result of the C—H⋯O hydrogen bonds between the methyl­ene groups of the macrocyclic ligands and the non-coordinated O atoms of the sulfate anion, the coordination-polymeric chains in &lt;strong&gt;I&lt;/strong&gt; are arranged in the two-dimensional layers oriented parallel to the (010) and (101) planes, the inter­section of which provides the three-dimensional coherence of the crystals. The three","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 90-95"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799785/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381420","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}

{"title":"Syntheses, crystal structures, Hirshfeld surface analyses and crystal voids of 1-(4-bromo­phen­yl)-2,2-di­chloro­ethan-1-one and 2,2-di­bromo-1-(p-tol­yl)ethan-1-one","authors":"Atash V. Gurbanov ,&nbsp;Firudin I. Guseinov ,&nbsp;Aida I. Samigullina ,&nbsp;Tuncer Hökelek ,&nbsp;Khudayar I. Hasanov ,&nbsp;Tahir A. Javadzade ,&nbsp;Alebel N. Belay","doi":"10.1107/S205698902500012X","DOIUrl":"10.1107/S205698902500012X","url":null,"abstract":"<div><div>The asymmetric units of the compounds, (I) and (II), contain two and one crystallographically independent mol­ecules, respectively. In crystals of (I) and (II), inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the <em>b</em>-axis direction. In crystal of (I), there are π–π inter­actions between the centroids of the parallel rings while neither π–π nor C—H⋯ π(ring) inter­actions are present in (II).</div></div><div><div>The asymmetric units of the compounds, C₈H₅BrCl₂O (I), and C₉H₈Br₂O (II), contain two and one crystallographically independent mol­ecules, respectively. In compound (I), the planar rings are oriented at a dihedral angle of 13.23 (8)°. In crystals of both compounds, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the <em>b</em>-axis direction. In crystal of (I), there are π–π inter­actions between the centroids of the parallel rings with centroid-to-centroid distances of 3.5974 (14), 3.6178 (16) and 3.9387 (16) Å while neither π–π nor C—H⋯ π(ring) inter­actions are present in (II). The Hirshfeld surface analyses of the crystal structures indicate that the most important contributions for the crystal packings are from H⋯Cl/Cl⋯H (27.5%), H⋯O/O⋯H (15.0%), H⋯Br/Br⋯H (10.2%) and H⋯H (9.0%) for (I) and H⋯Br/Br⋯H (36.1%), H⋯H (22.2%), H⋯O/O⋯H (14.1%) and H⋯C/C⋯H (13.9%) for (II). Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packings. The volumes of the crystal voids and the percentages of free spaces in the unit cells were calculated to 111.55 ų and 12.27% for (I) and 63.37 Å and 6.69% for (II), showing that no large cavities are present in either structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 120-126"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799792/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381425","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}

{"title":"Crystal structure and Hirshfeld surface analysis of the organic–inorganic hybrid compound tris­(2-iodo­ethyl­ammonium) hexa­iodido­bis­muthate(III)","authors":"Olesia I. Kucheriv ,&nbsp;Valeriia M. Ovdenko ,&nbsp;Iryna S. Kuzevanova ,&nbsp;Irina A. Golenya ,&nbsp;Il’ya A. Gural’skiy","doi":"10.1107/S2056989025000386","DOIUrl":"10.1107/S2056989025000386","url":null,"abstract":"<div><div>The crystal structure of (IC₂H₄NH₃)⁺₃[BiI₆]³⁻ is composed of discrete [BiI₆]^3– octa­hedra, the charge of which is compensated by three crystallographically independent 2-iodo­ethyl­ammonium cations.</div></div><div><div>The asymmetric unit of the title organic–inorganic salt, (IC₂H₄NH₃)₃[BiI₆], consists of a [BiI₆]³⁻ octa­hedron and three 2-iodo­ethyl­ammonium cations. The octa­hedra do not inter­act with each other, and the supra­molecular arrangement is ensured by an intricate network of N—H⋯I hydrogen bonds between cations and anions. In addition, a weak I⋯I inter­action between an organic cation and the coordination octa­hedron is present in the crystal structure. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H⋯I (72.3%) and I⋯I (11.3%) inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 160-163"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799797/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381461","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}

{"title":"Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitro­benzo[c][1,2,5]selena­diazole","authors":"Atash V. Gurbanov ,&nbsp;Tuncer Hökelek ,&nbsp;Gunay Z. Mammadova ,&nbsp;Khudayar I. Hasanov ,&nbsp;Tahir A. Javadzade ,&nbsp;Alebel N. Belay","doi":"10.1107/S2056989024012398","DOIUrl":"10.1107/S2056989024012398","url":null,"abstract":"<div><div>The title compound is almost planar. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a network structure. There are also π–π inter­actions present with centroid-to-centroid distances of 3.746 (3) and 3.697 (3) Å.</div></div><div><div>The title mol­ecule, C₆H₃N₃O₂Se, is almost planar. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into a network structure, enclosing <em>R</em>²₂(7) and <em>R</em>³₃(8) ring motifs, parallel to the <em>bc</em> plane. There are π–π inter­actions present with centroid-to-centroid distances of 3.746 (3) and 3.697 (3) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (19.6%), H⋯N/N⋯H (11.0%), H⋯Se/Se⋯H (8.5%), O⋯Se/Se⋯O (8.2%), H⋯H (7.4%), C⋯N/N⋯C (7.3%) and N⋯Se/Se⋯N (7.2%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 25.60 ų and 3.73%, showing that there is no large cavity in the crystal.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 99-103"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799787/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381479","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}

{"title":"Crystal structures of three salts of the tri­phenylsulfonium ion","authors":"Rylan Artis ,&nbsp;Waylan Callaway ,&nbsp;Elizabeth Heyward ,&nbsp;Naomi Reyes ,&nbsp;Gavin Roberts ,&nbsp;Kaitlyn Van Ostenbridge ,&nbsp;Clifford W. Padgett ,&nbsp;Will E. Lynch","doi":"10.1107/S2056989025000118","DOIUrl":"10.1107/S2056989025000118","url":null,"abstract":"<div><div>The crystal structures of three salts of tri­phenyl­sulfonium ion are reported, namely, tri­phenyl­sulfonium triiodide (<strong>I</strong>), tri­phenyl­sulfonium perchorate (<strong>II</strong>), tri­phenyl­sulfonium hexa­fluoro­phosphate (<strong>III</strong>).</div></div><div><div>The reactions of tri­phenyl­sulfonium chloride ([TPS][Cl]) with various acids in methanol yield the corresponding salts tri­phenyl­sulfonium triiodide, C₁₈H₁₅S⁺·I₃⁻ or [TPS][I₃] (<strong>I</strong>), tri­phenyl­sulfonium perchlorate, C₁₈H₁₅S⁺·ClO₄⁻ or [TPS][ClO₄] (<strong>II</strong>), and tri­phenyl­sulfonium hexa­fluoro­phosphate, C₁₈H₁₅S⁺·PF₆⁻ or [TPS][PF₆] (<strong>III</strong>), as crystalline products. These crystals were structurally characterized by single-crystal X-ray diffraction. In all three compounds, the sulfur atom in the tri­phenyl­sulfonium cation adopts a distorted trigonal–pyramidal geometry. [TPS][I₃] (<strong>I</strong>) and [TPS][PF₆] <strong>(III</strong>) both crystallize in the space group <em>P</em>2₁/<em>n</em>, while [TPS][ClO₄] (<strong>II</strong>) crystallizes in <em>P</em>2₁. The S—C bond lengths are comparable across the three salts, and the S—C—S bond angles are consistently between 102 and 106°. Hirshfeld surface analyses reveal that each structure is dominated by hydrogen-based inter­molecular contacts, supplemented by anion-specific inter­actions such as I⋯H in (<strong>I</strong>), O⋯H in (<strong>II</strong>), and F⋯H in (<strong>III</strong>). These contacts organize the ions into mono-periodic ribbon- or chain-like arrangements. No significant π–π stacking is observed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 114-119"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799790/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381482","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}

{"title":"Crystal structures of zinc(II) coordination complexes with iso­quinoline N-oxide","authors":"Erin N. Groneck ,&nbsp;Nathan Peek ,&nbsp;Will E. Lynch ,&nbsp;Clifford W. Padgett","doi":"10.1107/S2056989025000180","DOIUrl":"10.1107/S2056989025000180","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The structures of five related zinc coordination compounds with iso­quinoline &lt;em&gt;N&lt;/em&gt;-oxide and other ligands or counter-ions are presented.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;The reaction of one equivalent of zinc(II) halide salts with two equivalents of iso­quinoline &lt;em&gt;N&lt;/em&gt;-oxide (iQNO; C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;NO) in methanol yields compounds of the general formula [Zn&lt;em&gt;X&lt;/em&gt;&lt;sub&gt;2&lt;/sub&gt;(iQNO)&lt;sub&gt;2&lt;/sub&gt;], with &lt;em&gt;X&lt;/em&gt; = Cl&lt;sup&gt;−&lt;/sup&gt; (&lt;strong&gt;I&lt;/strong&gt;), Br&lt;sup&gt;−&lt;/sup&gt; (&lt;strong&gt;II&lt;/strong&gt;) and I&lt;sup&gt;−&lt;/sup&gt; (&lt;strong&gt;III&lt;/strong&gt;). However, starting with zinc(II) perchlorate or nitrate leads to the formation of complex ions with the compositions [Zn(iQNO)&lt;sub&gt;6&lt;/sub&gt;](&lt;em&gt;X&lt;/em&gt;)&lt;sub&gt;2&lt;/sub&gt; for &lt;em&gt;X&lt;/em&gt; = ClO&lt;sub&gt;4&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt; (&lt;strong&gt;IV&lt;/strong&gt;), and [Zn(iQNO)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;5&lt;/sub&gt;](iQNO)&lt;sub&gt;2&lt;/sub&gt;&lt;em&gt;X&lt;/em&gt;&lt;sub&gt;2&lt;/sub&gt; for &lt;em&gt;X&lt;/em&gt; = NO&lt;sub&gt;3&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt; (&lt;strong&gt;V&lt;/strong&gt;). Complexes (&lt;strong&gt;I&lt;/strong&gt;), (&lt;strong&gt;II&lt;/strong&gt;) and (&lt;strong&gt;III&lt;/strong&gt;), namely di­chlorido­bis­(iso­quinoline &lt;em&gt;N&lt;/em&gt;-oxide-κ&lt;em&gt;O&lt;/em&gt;)zinc(II) [ZnCl&lt;sub&gt;2&lt;/sub&gt;(C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;NO)&lt;sub&gt;2&lt;/sub&gt;], di­bromido­bis­(iso­quinoline &lt;em&gt;N&lt;/em&gt;-oxide-κ&lt;em&gt;O&lt;/em&gt;)zinc(II) [ZnBr&lt;sub&gt;2&lt;/sub&gt;(C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;NO)&lt;sub&gt;2&lt;/sub&gt;], and di­iodido­bis­(iso­quinoline &lt;em&gt;N&lt;/em&gt;-oxide-κ&lt;em&gt;O&lt;/em&gt;)zinc(II) [ZnI&lt;sub&gt;2&lt;/sub&gt;(C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;NO)&lt;sub&gt;2&lt;/sub&gt;], each exhibit a distorted tetra­hedral coordination geometry around the zinc(II) ion coordinated by two iQNO ligands bound through the oxygen atom and two halide ions. The zinc ion lies on a crystallographic twofold axis in the bromo complex. The &lt;em&gt;X&lt;/em&gt;—Zn—&lt;em&gt;X&lt;/em&gt; bond angles are approximately 15–17° larger than the O—Zn—O bond angles resulting in the observed tetra­hedral distortion. In complex (&lt;strong&gt;IV&lt;/strong&gt;), hexa­kis­(iso­quinoline &lt;em&gt;N&lt;/em&gt;-oxide-κ&lt;em&gt;O&lt;/em&gt;)zinc(II) bis­(perchlorate), [Zn(C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;NO)&lt;sub&gt;6&lt;/sub&gt;](ClO&lt;sub&gt;4&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;, the zinc(II) ion occupies a special position with 3 site symmetry and is octa­hedrally coordinated by six iQNO ligands, albeit with slight distortions evidenced by a spread of &lt;em&gt;cis&lt;/em&gt; bond angles from 85.82 (4) to 94.18 (4)°. The chlorine atom of the perchlorate anion lies on a crystallographic threefold axis. Finally, complex (&lt;strong&gt;V&lt;/strong&gt;) crystallizes with a pseudo-octa­hedral geometry; penta­aqua­(iso­quinoline &lt;em&gt;N&lt;/em&gt;-oxide-κ&lt;em&gt;O&lt;/em&gt;)zinc(II) dinitrate–iso­quinoline &lt;em&gt;N&lt;/em&gt;-oxide (1/2), [Zn(C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;NO)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;5&lt;/sub&gt;](NO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;·2(C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;NO). The nitrate ions and non-coordin­ated iQNO mol­ecules engage in π-stacking and hydrogen-bonding inter­actions with the coordinated water mol­ecules. The iQNO—Zn—O equatorial bond angles range from 88.98 (9) to 94.90 (9)°, with the largest deviation from a perfect octa­hedral angle attributed to the influence of a weak C—H⋯O (from water) inter­action (2.28","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 132-139"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799800/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381487","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}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 5,5-diphenyl-2-[2-(propan-2-yl­idene)hydrazin-1-yl]-4,5-di­hydro-1H-imidazol-4-one N,N-di­methyl­formamide hemisolvate","authors":"Abderrazzak El Moutaouakil Ala Allah ,&nbsp;Benson M. Kariuki ,&nbsp;Walid Guerrab ,&nbsp;Abdulsalam Alsubari ,&nbsp;Musa A. Said ,&nbsp;Joel T. Mague ,&nbsp;Youssef Ramli","doi":"10.1107/S2056989025000076","DOIUrl":"10.1107/S2056989025000076","url":null,"abstract":"<div><div>The asymmetric unit consists of two independent mol­ecules of the substituted imidazolone having different conformations, and one mol­ecule of solvent DMF. The two imidazolone mol­ecules are linked by N—H⋯N and C—H⋯O hydrogen bonds and the DMF is joined to one of these by a N—H⋯O hydrogen bond. Additional N—H⋯N and C—H⋯O hydrogen bonds link these groups into corrugated layers parallel to the (101) plane with the layers joined by C—H⋯π (ring) inter­actions.</div></div><div><div>The asymmetric unit of the title structure, 2C₁₈H₁₈N₄O₂·C₃H₇NO, consists of two independent mol­ecules of the substituted imidazolone having different conformations, and one mol­ecule of solvent DMF. The two imidazolone mol­ecules are linked by N—H⋯N and C—H⋯O hydrogen bonds and the DMF is joined to one of these by an N—H⋯O hydrogen bond. Additional N—H⋯N and C—H⋯O hydrogen bonds link these groups into corrugated layers parallel to the (101) plane with the layers joined by C—H⋯π (ring) inter­actions. A Hirshfeld surface analysis indicated that H⋯H inter­actions account for over half of the inter­molecular contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 109-113"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799784/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381550","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}