Journal of Chemical Crystallography最新文献

{"title":"Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of Ni(II) Complex with 3,3′-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl))Dipyridine","authors":"Jialin Sun,&nbsp;Ying Sun,&nbsp;Zhenming Yin","doi":"10.1007/s10870-023-00994-0","DOIUrl":"10.1007/s10870-023-00994-0","url":null,"abstract":"<div><p>A Ni(II) complex of 3,3′-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl)) dipyridine, <b>NiL</b>, has been synthesized and characterized. In the crystal, the Ni(II) ion is in square-planar geometry by coordinating to two pyrrole nitrogen atoms and two azo nitrogen atoms. Anagostic C–H···Ni interactions, as well as C–H···N hydrogen bond were found play important role in the self-assembly of the complex molecules. The intermolecular interactions were evaluated by Hirshfeld surface analysis. Frontier molecular orbitals (HOMO and LUMO), their energy gap and associated reactive parameters were calculated to understand the properties of the complex. UV–Vis spectrum of the complex were also performed.</p><h3>Graphical Abstract</h3><p>Anagostic C–H···Ni interactions were found play important role in the crystal of the Ni(II) complex with 3,3'-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl)) dipyridine.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"54 1","pages":"1 - 8"},"PeriodicalIF":0.4,"publicationDate":"2023-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135535698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Assembly of a 2D Cd(II) Coordination Polymer from a New Multidentate Ligand 2-((1H-Tetrazol-5-yl)methyl)-1H-imidazole-4,5-dicarboxylic acid","authors":"Qiang Cai,&nbsp;Xuehai You,&nbsp;Jun Su,&nbsp;Weibin Tang","doi":"10.1007/s10870-023-00995-z","DOIUrl":"10.1007/s10870-023-00995-z","url":null,"abstract":"<div><p>A new substituted imidazole-dicarboxylate compound, namely 2-((1<i>H</i>-tetrazol-5-yl)methyl)-1<i>H</i>-imidazole-4,5-dicarboxylic acid (H₄tamIDC), has been successfully designed and prepared. Then, H₄tamIDC is used as a multidentate ligand to react with Cd(II) ion under solvothermal conditions, giving rise to the construction of a two-dimensional (2D) Cd(II) coordination polymer formulated as {[Cd(H₂tamIDC)(H₂O)]·CH₃CN}_n (<b>1</b>). Single-crystal X-ray diffraction study indicates that the H₂tamIDC²⁻ ligand in complex <b>1</b> adopts an interesting coordination fashion named <i>µ</i>₃-<i>kO</i>:<i>kO′</i>:<i>kN</i>:<i>kN</i>′:<i>kN″</i> to connect the Cd(II) ions into a 2D coordination framework containing dinuclear cadmium clusters. Such a 2D network can be simplified as a (4,4) topological net if each Cd₂ cluster is viewed as a four-connected node. Furthermore, the investigation of luminescence property reveals that complex <b>1</b> displays an intense emission around 475 nm when excited at 371 nm.</p><h3>Graphical Abstract</h3><p>A new 2D Cd(II) coordination polymer containing dinuclear cadmium clusters has been constructed by using a newly designed multidentate ligand 2-((1H-tetrazol-5-yl)methyl)-1H-imidazole-4,5-dicarboxylic acid and displays intense blue photoluminescence with a maximum emission band at 475 nm upon excitation at 371 nm.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"54 1","pages":"9 - 17"},"PeriodicalIF":0.4,"publicationDate":"2023-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135535433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Structure of Tetrakis(dimethyl N-cyanodithioiminocarbonate) Bis[(aqua)-µ2-hydroxy-n-butyldichloridotin(IV)]","authors":"Babacar Mbaye,&nbsp;Mouhamadou Birame Diop,&nbsp;Mouhamadou Sembene Boye,&nbsp;Thierry Maris,&nbsp;Aminata Diassé-Sarr,&nbsp;Libasse Diop","doi":"10.1007/s10870-023-00992-2","DOIUrl":"10.1007/s10870-023-00992-2","url":null,"abstract":"<div><p>The reaction between two equivalents of dimethyl <i>N</i>-cyanodithioiminocarbonate, [(MeS)₂C=N–C≡N] (<b>1</b>), one equivalent of <i>n</i>-butyltin trichloride, Sn(<i>n</i>-Bu)Cl₃ and one equivalent of sodium hydroxide, NaOH led to isolation of a dinuclear complex {[Sn(<i>n</i>-Bu)Cl₂(OH)(H₂O)]₂} (<b>2</b>) which co-crystallized with four [(MeS)₂C=N–C≡N] molecules, {[Sn(<i>n</i>-Bu)Cl₂(OH)(H₂O)]₂[(CH₃S)₂C=N–C≡N]₄} (<b>3</b>). The compound was investigated by single-crystal X-ray diffraction analysis and infrared spectroscopy. Compound <b>3</b> crystallizes in the triclinic space group <i>P</i> <span>(overline{1 })</span> with <i>a</i> = 9.8208(15), <i>b</i> = 11.2664(17), <i>c</i> = 12.0446(18) Å, <i>α</i> = 106.236(5), <i>β</i> = 111.510(5), <i>γ</i> = 97.710(6)°, <i>V</i> = 1147.9(3) ų, <i>Z</i> = 1 and Z′ = 0.5. In the complex, two aqua-<i>n</i>-butyltinhydroxide dichloride moieties, [Sn(<i>n</i>-Bu)Cl₂(OH)(H₂O)], are bridged by the hydroxides. The hydroxide bridges bond lengths describe a static <i>trans</i> effect yielding a dissymmetry in Sn–O bonding. Two inner O2–H2D⋯Cl1 hydrogen bonds strengthen the dinuclear component. The dimethyl <i>N</i>-cyanodithioiminocarbonate molecules are linked to the dinuclear component through the hydroxide bridges and the water molecules by O1–H1⋯N2A and O2–H2C⋯N2B hydrogen bonding patterns of D type, respectively. The [(MeS)₂C=N–C≡N] molecules exhibit a positional disorder. These hydrogen bonding interactions lead to cyclic patterns generating <span>({R}_{1}^{1})</span>(6) and <span>({R}_{2}^{2})</span>(8) rings. Additional C–H⋯Cl and C–H⋯N hydrogen bond patterns also contribute to the crystal structure framework: they give rise to a 3D structure.</p><h3>Graphical Abstract</h3><p>Reacting with <i>n</i>-BuSnCl₃ and NaOH in an aqueous mixed solvent, dimethyl <i>N</i>-cyanodithioiminocarbonate, (MeS)₂C=N–C≡N forms a co-crystalline 4:1 assembly with the bimetallic organotin(IV) complex, [Sn(<i>n</i>-Bu)Cl₂(OH)(H₂O)]₂, whose single crystal XRD analysis exhibits a 3D hydrogen bonded structure.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 4","pages":"547 - 554"},"PeriodicalIF":0.8,"publicationDate":"2023-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47709923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A 3D Compound Based on Semi-rigid Tricarboxylato-Bridged Co(II): Synthesis, Crystal Structure and Magnetism","authors":"Yan-Yan An,&nbsp;Ting-Ting Guo,&nbsp;Jian-Hong Bian,&nbsp;Juan-Zhi Yan","doi":"10.1007/s10870-023-00993-1","DOIUrl":"10.1007/s10870-023-00993-1","url":null,"abstract":"<div><p>With the assistance of N-donor ligand 1,4-bi(1H-imidazol-1-yl)benzene (1,4-bib), Co(II) reacts with 5-((4-carboxyphenoxy)-methyl)isophthalic acid (H₃L) under hydrothermal condition to form a compound [Co₃(L³⁻)₂(1,4-bib)₄]·4H₂O (<b>1</b>). The both contributions of semi-rigid tricarboxylic ligand L³⁻ and rigid 1,4-bib leads to predictably high dimensional structure. Compound <b>1</b> crystallizes in a complicated 3D network, which can be simplified as 3,6,8-<i>conn</i> topology. For the correlation between structure and property, the structural feature is well reflected in the magnetic property: a carboxylato group bridges two Co(II) paramagnetic ions. Within the dinuclear subunit, significant anti-ferromagnetic interactions are observed.</p><h3>Graphical Abstract</h3><p>A novel 3D Co(II) compound <b>1</b> is formed via hydrothermal reaction in this work. Antiferromagnetic interactions between two neighbour cations coordinated by one carboxylato group are observed.</p>\u0000 <div><figure><div><div><picture><source><img></source></picture></div></div></figure></div>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 4","pages":"540 - 546"},"PeriodicalIF":0.8,"publicationDate":"2023-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45284644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2,2′-diamino-4,4′-(propane-2,2′-diyl)-Diphenol","authors":"Fatma Aydin,&nbsp;N. Burcu Arslan","doi":"10.1007/s10870-023-00990-4","DOIUrl":"10.1007/s10870-023-00990-4","url":null,"abstract":"<div><p>A bisphenol-A derivative, 2,2′-diamino-4,4′-(propane-2,2-diyl)-diphenol (<b>3</b>), was synthesized by nitration of bisphenol-A and then by its reduction. The title compound was characterized by elemental analysis, typical spectroscopic techniques, namely FT-IR, ¹H-NMR, and ¹³C-NMR. The structure of the compound was also determined by single crystal X-ray diffraction method. The compound crystallized in the orthorhombic system with space group P_bcn and a = 15.51106(18) Å, b = 11.6910 (10) Å, c = 7.6473 (7) Å. It is seen that the hydrogen atoms of the -OH groups are in trans-position to the NH2 groups in the crystal structure of the title compound. Moreover, it was observed in the dimeric lattice that the hydrogens of the –NH₂ groups made intramolecular and those of the –OH groups intermolecular hydrogen bonds. The geometry of the compound was optimized by the DFT method and the results were compared with the X-ray diffraction data. Frontier molecular orbitals of the title compound were calculated by using the B3LYP/6-31G(d) method. MEP analysis and Mulliken charge density, Global reactivity and thermodynamic properties were also performed.</p><h3>Graphical Abstract</h3><p>The single crystals of 2,2׳-diamino-4,4׳-(propane-2,2-diyl)-diphenol was obtained and by refining the structure, the –NH⋅⋅⋅O and –OH⋅⋅⋅N hydrogen bonding interactions in the crystal structure was investigated by experimentally and theoretically.</p>\u0000 <div><figure><div><div><picture><source><img></source></picture></div></div></figure></div>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 4","pages":"529 - 539"},"PeriodicalIF":0.8,"publicationDate":"2023-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45580210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Disulfide Versus Diselenide Complexes of Copper: Air-Free and Air-Exposed Syntheses Result in Variable Ligands and Coordination","authors":"Jaime M. Murphy,&nbsp;Amanda M. Owen,&nbsp;Colin D. McMillen,&nbsp;Julia L. Brumaghim","doi":"10.1007/s10870-023-00991-3","DOIUrl":"10.1007/s10870-023-00991-3","url":null,"abstract":"&lt;div&gt;&lt;p&gt;Reactions of &lt;i&gt;bis&lt;/i&gt;(1-methylimidazole-2)disulfide (MMI&lt;sup&gt;DS&lt;/sup&gt;) or &lt;i&gt;bis&lt;/i&gt;(1-methylimidazole-2)diselenide (MMI&lt;sup&gt;DSe&lt;/sup&gt;) with Cu(I) result in a variety of products depending on conditions. Under air-free conditions, dinuclear complexes [Cu&lt;sub&gt;2&lt;/sub&gt;(µ,&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;S&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI)&lt;sub&gt;2&lt;/sub&gt;(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;DS&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;][BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt; and [Cu&lt;sub&gt;2&lt;/sub&gt;(µ,&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;Se&lt;/i&gt;&lt;/sup&gt;-MMI&lt;sup&gt;Se&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;DSe&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;][BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt; were obtained and structurally characterized. Both complexes show reduction of the MMI&lt;sup&gt;DS&lt;/sup&gt; or MMI&lt;sup&gt;DSe&lt;/sup&gt; and subsequent bridging of the thione or selone between the dinuclear Cu(I) centers. Combining MMI&lt;sup&gt;DSe&lt;/sup&gt; with Cu(I) in air resulted in crystallization of three different complexes from the same reaction mixture, as confirmed by X-ray crystallography. The various products, [Cu(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;MSe&lt;/sup&gt;)(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;TSe&lt;/sup&gt;)(CH&lt;sub&gt;3&lt;/sub&gt;CN)][BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt;, [Cu(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;Se&lt;/sup&gt;-CH&lt;sub&gt;2&lt;/sub&gt;-MMI&lt;sup&gt;Se&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;[BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt;, and the co-crystallized [[Cu(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;DSe&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;][Cu(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;Se&lt;/sup&gt;-CH&lt;sub&gt;2&lt;/sub&gt;-MMI&lt;sup&gt;Se&lt;/sup&gt;)][BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;4&lt;/sub&gt;, indicate that significant reactivity occurs with the availability of air and CH&lt;sub&gt;2&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt; solvent. In addition to oxidation of Cu(I) to Cu(II), the MMI&lt;sup&gt;DSe&lt;/sup&gt; ligands also react to form monoselenide, triselenide, and Se-CH&lt;sub&gt;2&lt;/sub&gt;-Se bridged selenide ligands.&lt;/p&gt;&lt;h3&gt;Graphical Abstract&lt;/h3&gt;&lt;p&gt;Although Cu(I) reactions with &lt;i&gt;bis&lt;/i&gt;(1-methylimidazole-2)disulfide (MMI&lt;sup&gt;DS&lt;/sup&gt;) or &lt;i&gt;bis&lt;/i&gt;(1-methylimidazole-2)diselenide (MMI&lt;sup&gt;DSe&lt;/sup&gt;) under air-free conditions result in formation of [Cu&lt;sub&gt;2&lt;/sub&gt;(µ,&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;S&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI)&lt;sub&gt;2&lt;/sub&gt;(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;DS&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;][BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt; and [Cu&lt;sub&gt;2&lt;/sub&gt;(µ,&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;Se&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;Se&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;DSe&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;][BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt;, respectively, treating MMI&lt;sup&gt;DSe&lt;/sup&gt; with Cu(I) in air results in crystallization of three different complexes from the same reaction mixture: [Cu(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;MSe&lt;/sup&gt;)(&lt;i&gt; κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;TSe&lt;/sup&gt;)(CH&lt;sub&gt;3&lt;/sub&gt;CN)][BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt;, [Cu(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;Se&lt;/sup&gt;-CH&lt;sub&gt;2&lt;/sub&gt;-MMI&lt;sup&gt;Se&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;[BF&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt;, and the co-crystallized [[Cu(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup&gt;DSe&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;][Cu(&lt;i&gt;κ&lt;/i&gt;&lt;sup&gt;&lt;i&gt;N,N’&lt;/i&gt;&lt;/sup&gt;&lt;i&gt;-&lt;/i&gt;MMI&lt;sup","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 4","pages":"515 - 528"},"PeriodicalIF":0.8,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45489639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural and Spectral Studies of Bis (1, 3, 5-triazinane-2, 4, 6-trione) 1, 4-diazabicyclo [2·2·2] Octane (TTDO).","authors":"A. Ponnuvel,&nbsp;S. Nivithaa,&nbsp;A. Kala,&nbsp;G. R. Ramkumaar,&nbsp;K. S. Nagaraja,&nbsp;C. Karnan","doi":"10.1007/s10870-023-00989-x","DOIUrl":"10.1007/s10870-023-00989-x","url":null,"abstract":"<div><p>Bis (1, 3, 5-triazinane-2, 4, 6-trione) 1, 4-diazabicyclo [2.2.2] octane (TTDO) an adduct or co-crystallization product was prepared from 1, 4-Diazabicyclo [2·2·2] octane (DABCO) and cyanuric acid (CA) by solvent evaporation method. The TTDO molecule crystallized in the centrosymmetric space group C2/c with a monoclinic crystal system. The structure has an interaction between N(CA)-H and DABCO-N. The DABCO comes in between two CA moieties linearly disposed on either side of the two nitrogen atoms of DABCO. On sidewise, the CA molecules shows extended H-bonding showing a supramolecular assembly as compelled by the disposition of the groups. The Hirshfeld surface analyses showed the extent of intermolecular interactions in the adduct molecule. The FT-IR confirmed the presence of N–H, C–H, C = O and CN stretching vibrations of the molecule. The photoluminescence spectra showed an intense peak at 532 nm in the green region. TG-DTA analyses showed that the molecule is stable up to 143 °C and loses CA in the first stage and DABCO decomposes subsequently. TTDO inhibits Gram-positive (<i>Staphylococcus aureus</i>) and Gram-negative (<i>Salmonella typhi</i>) bacteria.</p><h3>Graphical Abstract</h3>\u0000 <div><figure><div><div><picture><source><img></source></picture></div></div></figure></div>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 4","pages":"507 - 514"},"PeriodicalIF":0.8,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46967806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of the Trans-bidentate Ligand 1,2-Bis(Quinolin-2-ylethynyl)Benzene and the X-ray Crystal Structure of Its Complex with Palladium(II) Chloride","authors":"Luke L. Hair,&nbsp;Megan M. Smart,&nbsp;Colin D. McMillen,&nbsp;Nicholas A. Ribeiro,&nbsp;Jared A. Pienkos","doi":"10.1007/s10870-023-00988-y","DOIUrl":"10.1007/s10870-023-00988-y","url":null,"abstract":"<div><p>A new <i>trans</i>-bidentate ligand, 1,2-bis(quinolin-2-ylethynyl)benzene, was synthesized and coordinated to PdCl₂. The structure of the acetonitrile solvate of this species was determined by single-crystal X-ray diffraction. The complex crystallizes in the orthorhombic space group <i>Ibam</i>, with <i>a</i> = 25.0726(18) Å, <i>b</i> = 11.7373(6) Å, and <i>c</i> = 18.9700(10) Å in a layered structure. When bound to 1,2-bis(quinolin-2-ylethynyl)benzene, the Pd(II) metal center displays a distorted square planar geometry. This coordination complex was compared to PdCl₂-coordinated 1,2-bis(2-pyridylethynyl)benzene, a previously reported <i>trans</i>-bidentate ligand. Structural comparison indicated that the binding pocket for these two <i>trans</i>-bidentate ligands are similar, though the 1,2-bis(quinolin-2-ylethynyl)benzene ligand is somewhat more planar.</p><h3>Graphical Abstract</h3><p>A new trans-bidentate ligand, 1,2-bis(quinolin-2-ylethynyl)benzene (BQEB), was synthesized and coordinated to PdCl₂.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 4","pages":"500 - 506"},"PeriodicalIF":0.8,"publicationDate":"2023-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45218623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Weak Interaction Based Interpretation of Crystal Packing Characteristics of Aromatic Rings Accumulating Molecules: Hirshfeld Surface Analyses Reinforced X-ray Crystal Study on 1,8-Dibenzoyl-7-Ethoxynaphthalen-2-ol and Its 2-Ethoxylated Homologue","authors":"Kikuko Iida,&nbsp;Taiki Doi,&nbsp;Atsumi Isogai-Koda,&nbsp;Keiichi Noguchi,&nbsp;Noriyuki Yonezawa,&nbsp;Akiko Okamoto","doi":"10.1007/s10870-023-00987-z","DOIUrl":"10.1007/s10870-023-00987-z","url":null,"abstract":"<div><p>The molecular environments in the crystal of two dibenzoylnaphthalene derivatives, having similar molecular formulas with a difference of only one substituent, that is, a 2-hydroxy group and 2-ethoxy group, were comparatively investigated with respect to the types of weak interactions, using an X-ray crystal structural study reinforced by Hirshfeld surface analysis and two-dimensional plotting of the normalised interatomic distance crossing the molecular surface. The general X-ray crystal structural analysis determined effective non-covalent bonding intra/intermolecular interactions to be the governing interactions for molecular packing based short interatomic distances. The minute spatial structure around respective interactions demonstrates the characteristics of non-covalent bonding interatomic interactions. The general X-ray crystal structural analysis further revealed the relationship between the entire crystalline symmetricity and the fashion of the interactions. Hirshfeld surface analysis revealed the location of the short contacts on the molecular surface. Two-dimensional plotting exhibited the contribution of the interacting atomic pairs covering the molecular surfaces as the geometrical distribution of the effective intermolecular non-covalent bonding interactions. The differences in the determined packing features and proximity of the two compounds were rationally interpreted according to the strength categorisation of the non-covalent bonding interactions especially in relation to the proportional/disproportional distribution of the molecular contact index. The comparison illustrated that the superior intermolecular interaction concentrates on the short interatomic distances and strain at the specified region of the molecular aggregate, resulting in adequate flexibility of the extroverted sides to achieve highly symmetrical interactions.</p><h3>Graphical Abstract</h3><p>Ethoxy–hydroxy diaroylnaphthalene compound forms cyclic classical hydrogen bond-based dimeric aggregate bearing four C–H‧‧‧O non-classical hydrogen bonds in the core region and four effective π‧‧‧π stackings around the extroverted zone, whereas ethoxy–ethoxy homologous compound shows π‧‧‧π stacking based dimeric aggregate having four C–H‧‧‧O non-classical hydrogen bonds around the extroverted zone.</p>\u0000 <div><figure><div><div><picture><source><img></source></picture></div></div></figure></div>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 4","pages":"483 - 499"},"PeriodicalIF":0.8,"publicationDate":"2023-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41315008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Triphenylamine-Based Bis(β-Diketones) for Construction of Supramolecular Copper(II) Complexes","authors":"Jackson K. Cherutoi,&nbsp;Frank R. Fronczek,&nbsp;Andrew W. Maverick","doi":"10.1007/s10870-023-00986-0","DOIUrl":"10.1007/s10870-023-00986-0","url":null,"abstract":"<div><p>Two new bis(β-diketone) ligands based on triphenylamine have been prepared and crystallized. Treatment of 4,4′-diformyltriphenylamine with two phospholenes (2,2,2-trimethoxy-4,5-dimethyl-1,3,2-dioxaphospholene and 2,2,2-trimethoxy-4,5-diethyl-1,3,2-dioxaphospholene) afforded the bis(β-diketones) triphenylaminebis(2,4-pentanedione) (tpbaH₂, <b>1</b>); and triphenylaminebis(3,5-heptanedione) (tpbprH₂, <b>2</b>) as white solids. X-ray analysis of <b>1</b> and <b>2</b> shows that they are in the enol form. Also, their triphenylamine moieties have a chiral “propeller” shape; the centrosymmetric structures contain equal numbers of the two enantiomeric propellers. Reaction of <b>1</b> and <b>2</b> with [Cu(NH₃)₄]²⁺(aq) yielded dark-green solids. The Cu complex of <b>1</b> was insoluble in common solvents, but that of <b>2</b>, Cu₄(tpbpr)₄ (<b>3</b>), is soluble in dichloromethane and chloroform. <b>3</b> is assigned the cyclic tetrameric structure Cu₄(tpbpr)₄ based on ESI–MS and microanalytical data. This is similar to the copper(II) β-diketonate molecular squares reported previously from our group. Molecular modeling indicates that Cu₄(tpbpr)₄ has Cu···Cu distances of ca. 21 Å, as compared to ca. 14 Å in the previous molecular squares.</p><h3>Graphical Abstract</h3><p>Crystal structures of two new bis(β-diketones) are reported, which are likely to form large supramolecular structures on reaction with metal ions such as Cu²⁺.</p>\u0000 <div><figure><div><div><picture><source><img></source></picture></div></div></figure></div>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 4","pages":"475 - 482"},"PeriodicalIF":0.8,"publicationDate":"2023-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43671861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}