Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure and Hirshfeld surface analysis of [(R,S)-2,8-bis­(tri­fluoro­meth­yl)quinolin-4-yl](piperidin-2-yl)methanol methanol monosolvate","authors":"Dennis Awasabisah ,&nbsp;Navamoney Arulsamy ,&nbsp;Mason Primrose ,&nbsp;Guoxing Lin","doi":"10.1107/S2056989025006310","DOIUrl":"10.1107/S2056989025006310","url":null,"abstract":"<div><div>The compound [(<em>R</em>,<em>S</em>)-2,8-bis­(tri­fluoro­meth­yl)quinolin-4-yl](piperidin-2-yl)methanol methanol monosolvate crystallizes in the <em>I</em>4₁/<em>acd</em> space group. The X-ray crystal structure determination revealed that O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds are involved in the inter­molecular forces of attraction. This is supported by Hirshfeld surface analysis. The X-ray crystallographic data are supported by DFT calculations.</div></div><div><div>The title compound, C₁₇H₁₆F₆N₂O·CH₃OH, is composed of a quinolinyl group and a piperidinyl group connected <em>via</em> a hy­droxy­methine (–CHOH) functionality. The compound, which is monosolvated by methanol, was crystallized <em>via</em> slow evaporation of a methanol solution, yielding colorless prism-like crystals. The hy­droxy­methine center of the compound is in the absolute <em>R</em> configuration, whereas the chiral center of the piperidinyl ring is in the <em>S</em> configuration. The conformation of the piperidinyl ring is a chair. The supra­mol­ecular architecture of the crystal is sustained by a set of hydrogen bonds: O—H⋯O, N—H⋯O and C—H⋯F. The inter­molecular forces are further analyzed and confirmed by a Hirshfeld surface analysis. DFT structural data computed with the <em>ORCA</em> quantum chemistry program package using the B3LYP/def2-TZVPP basis set compare quite well with the experimental X-ray crystal structural data.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 8","pages":"Pages 718-722"},"PeriodicalIF":0.6,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144797954","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-[(E)-2-(2-bromo-4,5-di­meth­oxy­phen­yl)ethen­yl]-5,5-di­methyl­cyclo­hex-2-en-1-one","authors":"Muruganandham Rajkumar ,&nbsp;Uthirapathi Rajapandiyan ,&nbsp;Haridoss Manikandan ,&nbsp;Velusamy Rajathi ,&nbsp;Sivashanmugam Selvanayagam","doi":"10.1107/S2056989025006413","DOIUrl":"10.1107/S2056989025006413","url":null,"abstract":"<div><div>The crystal packing of the title compound, C₁₈H₂₁BrO₃, is consolidated by C—H⋯O hydrogen bonds, which form inversion dimers with <em>R</em>₂²(24) graph-set motifs.</div></div><div><div>In the title compound, C₁₈H₂₁BrO₃, which represents an isophorone (3,5,5-trimethyl-2-cyclo­hexen-1-one) derivative, the cyclo­hexene ring adopts a twist-boat conformation. An intra­molecular C—H⋯Br hydrogen bond between a methine H atom and the Br substituent at the phenyl ring leads to the stabilization of the mol­ecular conformation. Inter­molecular C—H⋯O hydrogen bonds as well as π–π inter­actions are observed in the crystal. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute most (46.9%) to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 8","pages":"Pages 723-726"},"PeriodicalIF":0.6,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144797955","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":"Isotypism and phase transitions of (NH4)M(HSO4)(SO4)(H2O)2 (M = Fe, Co and Ni) compounds","authors":"Matthias Weil","doi":"10.1107/S2056989025006395","DOIUrl":"10.1107/S2056989025006395","url":null,"abstract":"<div><div>The (NH₄)<em>M</em>(HSO₄)(SO₄)(H₂O)₂ (<em>M</em> = Fe, Co, Ni) compounds are isotypic and exhibit a phase transition from an ordered crystal structure at <em>T</em> = 100 K to a disordered crystal structure at <em>T</em> = 296 K.</div></div><div><div>A systematic crystallization study of {(NH₄)[<em>M</em>(HSO₄)(SO₄)(H₂O)₂]}_<em>n</em> com­pounds, <em>catena</em>-poly[ammonium [[di­aqua­metal(II)]-μ-(hydrogen sulfato)-μ-sul­fato]], revealed that crystals of the <em>M</em> = Fe, Co and Ni members could be grown by evaporation of mixed equimolar aqueous solutions of NH₄HSO₄ and the corresponding <em>M</em>SO₄ sulfate, whereas for <em>M</em> = Mn, Cu, Zn different products were obtained under these conditions. The (NH₄)<em>M</em>(HSO₄)(SO₄)(H₂O)₂ compounds (<em>M</em> = Fe, Co, Ni) show a similar behavior to the magnesium analogue, <em>i.e.</em> a reversible structural phase transition from an ordered triclinic crystal structure at <em>T</em> = 100 K (<em>Z</em> = 2) to a disordered triclinic structure at <em>T</em> = 296 K (<em>Z</em> = 1). The symmetry relationship between the structure at 296 K and the superstructure at 100 K is of the isomorphic type with index 2. At 100 K, the [<em>M</em>O₄(OH₂)₂] octa­hedra are linked by distinct [SO₃(OH)] and [SO₄] tetra­hedra into chains. Adjacent chains are linked by very strong hydrogen bonds (O⋯O ≃ 2.5 Å) between the two types of sulfate tetra­hedra into layers. These layers are held together by hydrogen-bonding inter­actions of medium-to-weak strength between the ammonium cations and water mol­ecules. At 296 K, the H atoms of the ammonium tetra­hedron and the H atom between two symmetry-related sulfate groups are disordered. Qu­anti­tative structural comparisons are made between the isotypic (NH₄)<em>M</em>(HSO₄)(SO₄)(H₂O)₂ structures (<em>M</em> = Mg, Fe, Co, Ni) at 296 K and 100 K, respectively.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 8","pages":"Pages 727-732"},"PeriodicalIF":0.6,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144797963","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":"Erratum: Crystal structure and Hirshfeld surface analysis of 1-[(benzyl-dimethyl-sil-yl)meth-yl]-1-ethyl-piperidin-1-ium ethane-sulfonate. Corrigendum.","authors":"Jan-Lukas Kirchhoff, Stephan G Koller, Kathrin Louven, Carsten Strohmann","doi":"10.1107/S2056989025006012","DOIUrl":"10.1107/S2056989025006012","url":null,"abstract":"<p><p>[This corrects the article DOI: 10.1107/S205698902101361X.].</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 8","pages":"782"},"PeriodicalIF":0.6,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12326504/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144797961","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 4-methyl­piperidinium salts (one as three polymorphs) with tetrahalogenidoaurate(III), halide and (in one case) di­chloro­iodate(I) counter-anions","authors":"Cindy Döring ,&nbsp;Peter G. Jones","doi":"10.1107/S2056989025004918","DOIUrl":"10.1107/S2056989025004918","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The structures of three 4-methyl­pyridinium tetra­halogenidoaurate(III) halides, one also including a di­chloro­iodate(I) anion, are presented. The crystal packings involve hydrogen, halogen and coinage bonds, and display prominent substructure types involving the cations and halides or the anions alone.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;The structures of three 4-methyl­pyridinium tetra­halogenidoaurate(III) halides, one also including a di­chloro­iodate(I) anion, are presented. Bis(4-methyl­piperidinium) tetra­bromido­aurate(III) bromide, (4-Me-pipH)&lt;sub&gt;2&lt;/sub&gt;[AuBr&lt;sub&gt;4&lt;/sub&gt;]Br, &lt;strong&gt;1&lt;/strong&gt;, crystallizes in space group &lt;em&gt;C&lt;/em&gt;2/&lt;em&gt;c&lt;/em&gt; with &lt;em&gt;Z&lt;/em&gt; = 4. The gold atom lies on the inversion centre 0.75, 0.75, 0.5 and the bromide ion on the twofold axis 0.5, &lt;em&gt;y&lt;/em&gt;, 0.25. Bis(4-methyl­piperidinium) tetra­chlorido­aurate(III) chloride, (4-Me-pipH)&lt;sub&gt;2&lt;/sub&gt;[AuCl&lt;sub&gt;4&lt;/sub&gt;]Cl, &lt;strong&gt;2&lt;/strong&gt;, was obtained as three polymorphs, none of which is isotypic to &lt;strong&gt;1&lt;/strong&gt;. Polymorph &lt;strong&gt;2a&lt;/strong&gt; crystallizes in space group &lt;em&gt;P&lt;/em&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;em&gt;c&lt;/em&gt; with &lt;em&gt;Z&lt;/em&gt; = 4; all atoms lie on general positions. Polymorph &lt;strong&gt;2b&lt;/strong&gt; crystallizes in space group &lt;em&gt;P&lt;/em&gt;2/&lt;em&gt;c&lt;/em&gt; with &lt;em&gt;Z&lt;/em&gt; = 8; two chloride ions lie on the twofold axes 0, &lt;em&gt;y&lt;/em&gt;, 1/4 and 0.5, &lt;em&gt;y&lt;/em&gt;, 0.25. Polymorph &lt;strong&gt;2c&lt;/strong&gt; crystallizes in space group &lt;em&gt;P&lt;/em&gt;1 with &lt;em&gt;Z&lt;/em&gt; = 10; all atoms lie on general positions. Hexa­kis­(4-methyl­piperidinium) tetra­kis­{tetra­chlorido­aurate(III)} di­chloro­iodate(I) chloride, (4-Me-pipH)&lt;sub&gt;6&lt;/sub&gt;[AuCl&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;4&lt;/sub&gt;(ICl&lt;sub&gt;2&lt;/sub&gt;)Cl, &lt;strong&gt;3&lt;/strong&gt;, crystallizes in space group &lt;em&gt;P&lt;/em&gt;1 with &lt;em&gt;Z&lt;/em&gt; = 1; two gold atoms occupy inversion centres, as do the iodine atom and one chloride. This is the first time that we have observed the chlorinating agent PhICl&lt;sub&gt;2&lt;/sub&gt; to be ‘non-innocent’. The main inter­est centres on the crystal packings, which involve hydrogen, halogen and coinage bonds, and display prominent substructures, one type involving the cations and the halides, and the other type involving the anions. A common feature in the packing of compounds &lt;strong&gt;1&lt;/strong&gt; and &lt;strong&gt;2&lt;/strong&gt; is a chain consisting of cations linked by halide ions. In &lt;strong&gt;1&lt;/strong&gt;, the chains are flanked by tetra­bromido­aurate ions &lt;em&gt;via&lt;/em&gt; short Br⋯Br contacts. The anions form zigzag chains &lt;em&gt;via&lt;/em&gt; Br⋯Br&lt;sup&gt;−&lt;/sup&gt;⋯Br groupings. In polymorph &lt;strong&gt;2a&lt;/strong&gt;, chains of cations and chloride ions connect to chains of tetra­chlorido­aurate ions to form a layer structure. In polymorph &lt;strong&gt;2b&lt;/strong&gt;, cation/chloride chains connect with chains of tetra­chlorido­aurate and chloride anions to form a layer structure; approximately linear Au⋯Cl&lt;sup&gt;−&lt;/sup&gt;⋯Au groupings are a striking feature (these are also seen in &lt;strong&gt;2c&lt;/strong&gt; and &lt;strong&gt;3&lt;/strong&gt;). The asymmetric unit of polymorph &lt;strong&gt;2c&lt;/strong&gt; is an ensemble &lt;em&gt;ca&lt;/e","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 600-612"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590239","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, crystal structure and Hirshfeld surface analysis of 2-azido-N-(2,6-di­methyl­phen­yl)acetamide","authors":"Abderrazzak El Moutaouakil Ala Allah ,&nbsp;Benson M. Kariuki ,&nbsp;Ahlam I. Al-Sulami ,&nbsp;Maram T. Basha ,&nbsp;Basmah H. Allehyani ,&nbsp;Abdulsalam Alsubari ,&nbsp;Joel T. Mague ,&nbsp;Youssef Ramli","doi":"10.1107/S2056989025004530","DOIUrl":"10.1107/S2056989025004530","url":null,"abstract":"<div><div>The asymmetric unit of the title compound, C₁₀H₁₂N₄O, consists of two independent mol­ecules differing in the rotational orientation of the 2-azido­acetamido group.</div></div><div><div>The asymmetric unit of the title compound, C₁₀H₁₂N₄O, consists of two independent mol­ecules differing in the rotational orientation of the 2-azido­acetamido group. In the crystal, inspection of the contacts of the methyl groups shows an intra­molecular H⋯O distance of 2.47 Å in one mol­ecule and inter­molecular H⋯N distances of 2.75 Å in both independent mol­ecules. Both are definitely van der Waals contacts with the latter quite short as the H⋯O distance is 0.39 Å less than the sum of the respective van der Waals radii. A Hirshfeld surface analysis indicates that the H⋯H contacts make the largest contribution. In the absence of any specific C—H⋯N hydrogen bonds, the significant contribution of N⋯H/H⋯N contacts (24.7%) might seem surprising, but with the azide group projecting away from the rest of the mol­ecule, there is considerable opportunity for such contacts to occur.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 627-631"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590244","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 analyses, inter­action energy calculations and energy frameworks of methyl 2-[(4-cyano­phen­yl)meth­oxy]quinoline-4-carboxyl­ate","authors":"Ayoub El-Mrabet ,&nbsp;Amal Haoudi ,&nbsp;Frederic Capet ,&nbsp;Tuncer Hökelek ,&nbsp;Mazzah Ahmed","doi":"10.1107/S2056989025005547","DOIUrl":"10.1107/S2056989025005547","url":null,"abstract":"<div><div>The crystal structure of new quinoline-4-carboxyl­ate derivative exhibits a range of weak inter­actions, which were assessed using Hirshfeld surface analysis and inter­action energy calculations to support the dominant significance of the dispersion forces.</div></div><div><div>The title compound, C₁₉H₁₄N₂O₃, features competition and inter­play of a range of weak inter­actions, which actualize under the absence of conventional hydrogen-bond donors. Two kinds of stacking inter­actions, namely slipped anti­parallel inter­actions of cyano­phenyl groups as well as quinoline and carb­oxy groups, are primarily important. In combination with relatively short tetrel OCH₃⋯N≡C bonds [C⋯N = 3.146 (3) Å] they are responsible for the generation of the layers, while the inter­layer bonding occurs <em>via</em> C—H⋯O and C—H⋯N weak hydrogen bonds. These findings are consistent with the results of Hirshfeld surface analysis and calculated inter­action energies. Contributions of the C⋯C, C⋯N/N⋯C and C⋯O/O⋯C contacts originating in the stacking inter­actions account for 17.0% to the surface area. The largest inter­actions energies are associated with the two kinds of stacks (−45.8 and −24.3 kJ mol⁻¹) and they are superior to the energies of weak hydrogen bond and tetrel inter­actions (−12.4 to −22.4 kJ mol⁻¹). Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the consolidation is dominated <em>via</em> the dispersion energy contributions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 650-656"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590232","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 crystal structure of catena-poly[[bis­(nitrato-κ2O,O′)strontium(II)]-di-μ-l-histidine-κ3O,O′:O;κ2O:O′]","authors":"Sathish Marimuthu ,&nbsp;Thangavelu Balakrishnan ,&nbsp;M. Judith Percino ,&nbsp;Perumal Venkatesan","doi":"10.1107/S2056989025004694","DOIUrl":"10.1107/S2056989025004694","url":null,"abstract":"<div><div>The title mono-periodic coordination polymer features ten-coordinate Sr²⁺ ions, zwitterionic <span>l</span>-histidine ligands and nitrate anions.</div></div><div><div>The title mono-periodic coordination polymer, [Sr(NO₃)₂(C₆H₉N₃O₂)₂]_<em>n</em>, was synthesized from <span>l</span>-histidine and strontium nitrate. Crystallizing in the monoclinic space group <em>C</em>2, the structure features an Sr²⁺ cation (site symmetry 2) coordinated by ten oxygen atoms from zwitterionic <span>l</span>-histidine ligands and nitrate anions, forming a distorted deca­hedral geometry with Sr—O bond lengths ranging from 2.645 (4) to 2.863 (4) Å. The bridging <span>l</span>-histidine mol­ecules generate a polymeric chain extending along the [010] direction. The structure is consolidated by N—H⋯O, N—H⋯N and weak C—H⋯O hydrogen bonds, creating layers lying parallel to the <em>bc</em> plane.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 591-594"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590243","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":"Syntheses and structures of dinuclear zinc(II) acetate-bridged coordination compounds with the aromatic Schiff base chelators N,N-dimethyl-2-[phen­yl(pyridin-2-yl)methyl­idene]hydrazine-1-carbothio­amide and N-ethyl-2-[phen­yl(pyridin-2-yl)methyl­idene]hydrazine-1-carbo­thio­amide","authors":"Christian S. Parry ,&nbsp;Alex R. Abraham ,&nbsp;Samuel K. Kwofie ,&nbsp;Michael D. Wilson ,&nbsp;Timothy R. Ramadhar ,&nbsp;Raymond J. Butcher","doi":"10.1107/S2056989025005407","DOIUrl":"10.1107/S2056989025005407","url":null,"abstract":"<div><div>Both ligands bind to zinc in an <em>N</em>,<em>N</em>,<em>S</em>-tridentate manner and form centrosymmetric dimers <em>via</em> bridging by acetate moieties. Unexpectedly, we found three distinct modes of metal coordination from the acetate O atoms. These results are discussed in the context of the vital role of zinc in cell metabolism.</div></div><div><div>In the centrosymmetric title complexes, di-μ-acetato-bis({<em>N</em>,<em>N</em>-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II)), [Zn₂(C₁₅H₁₅N₄S)₂(C₂H₃O₂)₂] (<strong>I</strong>), and di-μ-acetato-bis({<em>N</em>-ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II)), [Zn₂(C₁₆H₁₇N₄S)₂(C₂H₃O₂)₂] (<strong>II</strong>), the zinc ions are chelated by the <em>N</em>,<em>N</em>,<em>S</em>-tridentate ligands and bridged by pairs of acetate ions. The acetate ion in (<strong>I</strong>) is disordered over two orientations in a 0.756 (6):0.244 (6) ratio, leading to different zinc coordination modes for the major (5-coordinate) and minor (6-coordinate) disorder components. Geometrical indices [τ₅ = 0.32 and 0.30 for (<strong>I</strong>) (major component) and (<strong>II</strong>), respectively] suggest the zinc coordination in these phases to be distorted square pyramidal. This study forms part of our aim to discern the mechanism of metal binding in these chelators, their specificity and selectivity, and to gain insight into the role of cellular zinc in physiological processes such as infection, immunity and cancer.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 636-641"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590241","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 crystal structure analysis of bis­(benzo­thia­zole-2-thiol­ato-κS)(1,10-phen­anthroline-κ2N,N′)zinc(II)","authors":"Gulchekhra Abdullayeva ,&nbsp;Batirbay Torambetov ,&nbsp;Shakhnoza Kadirova ,&nbsp;Shahlo Daminova","doi":"10.1107/S2056989025005468","DOIUrl":"10.1107/S2056989025005468","url":null,"abstract":"<div><div>The coordination complex [Zn(phen)(MBT)₂], which exhibits a distorted tetra­hedral geometry, was synthesized. Single-crystal X-ray analysis and Hirshfeld surface analysis revealed the presence of several inter­molecular C—H⋯N and C—H⋯π inter­actions.</div></div><div><div>The coordination complex [Zn(C₇H₄NS₂)₂(C₁₂H₈N₂)] or [Zn(MBT)₂(phen)], was synthesized using ethanol solutions of Zn(CH₃COO)₂·2H₂O, 1,10-phenanthroline (phen) and 2-mercaptobenzo­thia­zole (MBTH-neutral). Single-crystal X-ray diffraction analysis revealed that the zinc atom resides on a crystallographic twofold axis within the asymmetric unit. In the complex, the zinc atom coordinates two 2-mercaptobenzo­thia­zolate (MBT; anionic form of MBTH) ligands in a monodentate fashion through their sulfur atoms, while phenanthroline acts as a bidentate ligand, chelating the zinc center. Further structural analysis, including Hirshfeld surface and two-dimensional fingerprint plot studies, indicated the presence of multiple inter­molecular inter­actions, particularly C—H⋯N and C—H⋯π interactions, contributing to the cohesion and packing of the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 642-645"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590242","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}