Journal of Chemical Crystallography最新文献_第10页

2D Honeycomb Coordination Polymers from 2,2′-Dithiobis(pyridine N-oxide) and Bismuth(III) Halides 2,2 ' -二硫代比斯(吡啶n -氧化物)和卤化铋(III)的二维蜂窝配位聚合物

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-06-06 DOI: 10.1007/s10870-022-00949-x

Rüdiger W. Seidel, Iris M. Oppel

{"title":"2D Honeycomb Coordination Polymers from 2,2′-Dithiobis(pyridine N-oxide) and Bismuth(III) Halides","authors":"Rüdiger W. Seidel, Iris M. Oppel","doi":"10.1007/s10870-022-00949-x","DOIUrl":"10.1007/s10870-022-00949-x","url":null,"abstract":"<div>Two bismuth(III) coordination polymers, namely [Bi2X6(µ-dtpo)3]n [X = Cl (1), Br (2); dtpo = 2,2′-dithiobis(pyridine N-oxide)], were prepared using a crystal engineering strategy and structurally characterized by X-ray crystallography. In the isostructural compounds 1 and 2 (trigonal system, space group P-3c1), fac-configured BiX3 units as nodes are joined by the C2-symmetrical dtpo bridging ligand as spacers to generate 2D honeycomb layers with (6,3) topology. The 2D sheets stack along the [001] direction, resulting in virtually hexagonal channels parallel to this direction, which are occupied by disordered methanol and water molecules. The potential solvent area per unit cell volume is 42.2% for 1 and 44.0% for 2.<h3>Graphical Abstract</h3>Two isostructural 2D honeycomb bismuth(III) coordination, synthesized from 2,2′-dithiobis(pyridine N-oxide) and bismuth(III) halides are described.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"105 - 111"},"PeriodicalIF":0.8,"publicationDate":"2022-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00949-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4261776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Case of Charge-Assisted Hydrogen Bonding in the Crystal Structure of Sodium Laurate, Lauric Acid 月桂酸钠晶体结构中电荷辅助氢键的研究

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-05-19 DOI: 10.1007/s10870-022-00946-0

Ibrahima Goudiaby, Benoît Guillot, Emmanuel Wenger, Sarra Soudani, Cherif ben Nasr, Magatte Camara, Abdoulaye Gassama, Christian Jelsch

{"title":"Case of Charge-Assisted Hydrogen Bonding in the Crystal Structure of Sodium Laurate, Lauric Acid","authors":"Ibrahima Goudiaby, Benoît Guillot, Emmanuel Wenger, Sarra Soudani, Cherif ben Nasr, Magatte Camara, Abdoulaye Gassama, Christian Jelsch","doi":"10.1007/s10870-022-00946-0","DOIUrl":"10.1007/s10870-022-00946-0","url":null,"abstract":"<div>Crystals of Sodium Laurate, Lauric Acid (NaLLA) were obtained and the structure was determined by single-crystal X-ray diffraction. The new crystal form is monoclinic of space group P21/c. The asymmetric unit contains two independent laurate molecules whose carboxylic/carboxylate groups are linked by a low barrier O-H…O hydrogen bond. Two lauric/laurate molecules are in a head-to-head configuration and the elongated hydrophobic chains are parallel to the long b axis. The carboxylic hydrogen atom was found to be disordered, bound on each of the two carboxylate groups in an unsymmetrical way. The non-symmetrical character of the hydrogen bond is related to the presence of two independent fatty acid molecules in the asymmetric unit and is in accordance with the different lengths of the four C-O bonds present in the molecular structure. The crystal structure was analyzed in terms of interactions on the Hirshfeld surface. The packing is stabilized by hydrogen bonds and O…Na ionic interactions in the hydrophilic layer and by C-H…H-C contacts in the hydrophobic layers which are the most enriched major contacts.</div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"93 - 104"},"PeriodicalIF":0.8,"publicationDate":"2022-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4759508","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}

引用次数: 2

Synthesis, Crystal Structure, Hirshfeld Surface Analysis and Interaction Energy and Energy Framework Studies of Novel Hydrazone Derivative Containing Barbituric Acid Moiety 新型巴比妥酸酰腙衍生物的合成、晶体结构、Hirshfeld表面分析及相互作用能和能框架研究

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-05-14 DOI: 10.1007/s10870-022-00945-1

Sultan Kıncal, Cansu Topkaya, Tolga Göktürk, Tuncer Hökelek, Ramazan Güp

{"title":"Synthesis, Crystal Structure, Hirshfeld Surface Analysis and Interaction Energy and Energy Framework Studies of Novel Hydrazone Derivative Containing Barbituric Acid Moiety","authors":"Sultan Kıncal, Cansu Topkaya, Tolga Göktürk, Tuncer Hökelek, Ramazan Güp","doi":"10.1007/s10870-022-00945-1","DOIUrl":"10.1007/s10870-022-00945-1","url":null,"abstract":"<div>New hydrazone derivate, (1Z,2E)-2-(2-(1-(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)ethyl)hydrazineylidene)-2-(p-tolyl)acetaldehyde oxime (H2L) was synthesized by 5-acetyl-1,3-dimethyl-barbituric acid and p-methyl isonitrosophenylhydrazine. Its molecular and crystal structures were determined by single crystal X-ray analysis. It belongs to triclinic system P-1 space group with a = 7.1722 (3) Å, b = 10.5362 (4) Å, c = 11.7675 (5) Å, α = 98.844 (4)°, β = 98.882 (4)°, γ = 104.330 (4)°, Z = 2 and V = 833.95 (6) Å3. In the molecular structure, the intramolecular N–H···O and N–H···N hydrogen bonds enclose S(6) ring motifs. In the crystal structure, the intermolecular C–H···O and O–H···O hydrogen bonds link the molecules into centrosymmetric dimers, enclosing R22(10) and R44(10) ring motifs, in which they may be effective in stabilization of the structure. The Hirshfeld surface analysis of crystal structure indicates that the most important contributions for crystal packing are from H…H (48.5%), H…O/O…H (23.7%) and H…C/C…H (9.7%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in crystal packing. Computational chemistry indicates that in the crystal, O–H···O and C–H···O hydrogen bond energies are 95.9 and 87.5 kJ mol−1. The evaluation of the electrostatic, dispersion and total energy frameworks indicates that stabilization is dominated via the nearly equal strengths of the electrostatic and dispersion energy contributions.<h3>Graphical Abstract</h3>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"81 - 92"},"PeriodicalIF":0.8,"publicationDate":"2022-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00945-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4584858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Synthesis and Crystal Structure of a New Hexavanadate Hybrid with Alkynyl Ligands 一种新型炔基配体六氰酸盐杂化物的合成与晶体结构

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-04-29 DOI: 10.1007/s10870-022-00943-3

Xingyue Wang, Chunhui Ma, Chenqi Zhao, Yanchao Zhao, Taozhu Zhan, Lihong Chen, Zicheng Xiao, Pingfan Wu

{"title":"Synthesis and Crystal Structure of a New Hexavanadate Hybrid with Alkynyl Ligands","authors":"Xingyue Wang, Chunhui Ma, Chenqi Zhao, Yanchao Zhao, Taozhu Zhan, Lihong Chen, Zicheng Xiao, Pingfan Wu","doi":"10.1007/s10870-022-00943-3","DOIUrl":"10.1007/s10870-022-00943-3","url":null,"abstract":"<div>A new hexavanadate hybrid with alkynyl ligands (DIEA)2[V6O13{(OCH2)3CNHCOC6H4C≡CH}2] was synthesized and its molecular structure has been determined by single-crystal X-ray diffraction. The compound crystallize in the orthorhombic system, space group Pccn with the cell parameters a = 15.951(2) Å, b = 33.240 Å, c = 10.5960(14) Å, α = β = γ = 90°, V = 5618.2(13) Å 3. The electrostatic potential was also calculated to show the electron distribution in the polyoxoanion.<h3>Graphical Abstract</h3>\u0000A new hexavanadate hybrid with alkynyl ligands (DIEA)2 [V6O13{(OCH2)3CNHCOC6H4C≡CH}2] was synthesized by post-functionalization. Each of the structures looks like a flabellum and both ends are straight and rigid on account of the conjugated effect in the organic ligands.<figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"75 - 80"},"PeriodicalIF":0.8,"publicationDate":"2022-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5102236","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}

引用次数: 0

Design and Synthesis of Pentadentate N3O2-Type Donor Schiff Bases and their Interactive Behavior with UO2(VI) Ion: An Instance of Strange Behavior of Pyridine in a Uranyl (UO22+) Complex 五齿n3o2型施主席夫碱的设计与合成及其与UO2(VI)离子的相互作用:吡啶在铀酰(UO22+)配合物中的奇异行为

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-04-27 DOI: 10.1007/s10870-022-00944-2

Renu Kumari, Jyoti, Jai Deo Singh, Ray J. Butcher, Christopher Richardson

{"title":"Design and Synthesis of Pentadentate N3O2-Type Donor Schiff Bases and their Interactive Behavior with UO2(VI) Ion: An Instance of Strange Behavior of Pyridine in a Uranyl (UO22+) Complex","authors":"Renu Kumari,  Jyoti, Jai Deo Singh, Ray J. Butcher, Christopher Richardson","doi":"10.1007/s10870-022-00944-2","DOIUrl":"10.1007/s10870-022-00944-2","url":null,"abstract":"<div>Mononuclear uranyl(VI) Schiff base complexes of formula [UO2(L1)]·py (1·py) {[UO2(L2)]}2·MeCN·H2O (2·MeCN·H2O) have been prepared and characterized by both IR and 1H NMR spectroscopy and X-ray crystallography. The complex species 1·py crystallizes as orange needle-like crystals in the orthorhombic space group, Pbca, with 8 molecules per unit cell. Interestingly, the pyridine molecule does not participate in coordination to the metal center and was found as a solvent molecule embedded in the crystal structure with weaker interactions to the metal complex. The crystals of the complex species, 2·MeCN·H2O, crystallized in a monoclinic form, space group, P21, with 2 molecules in the asymmetric unit. The two molecules [(UO2)(L2)(CH3CN or H2O)] in the asymmetric unit of 2·MeCN·H2O exhibit a competitive (CH3CN/H2O) scenario without any direct coordination to the uranyl ion.<h3>Graphical Abstract</h3>Uranyl(VI) Schiff base complexes of general formula [UO2(L1)]·py (1·py) and {[UO2(L2)]}2·MeCN·H2O (2·MeCN·H2O) have been prepared and characterized by spectroscopic analysis and X-ray crystallography.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"66 - 74"},"PeriodicalIF":0.8,"publicationDate":"2022-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5032744","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}

引用次数: 0

Syntheses and Structures of Diphenyl-Tellurium Oxide Copper(II)/Manganese(III) Complexes [CuII(Ph2TeO)4]Cl2·14H2O and [MnIIICl(Ph2TeO)4]Cl2·4H2O 二苯基氧化碲铜(II)/锰(III)配合物[CuII(Ph2TeO)4]Cl2·14H2O和[MnIIICl(Ph2TeO)4]Cl2·4H2O的合成与结构

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-04-24 DOI: 10.1007/s10870-022-00942-4

Qian-Ya Xu, Yu-Jie Cui, Feng Hu, Ai-Quan Jia, Qian-Feng Zhang

{"title":"Syntheses and Structures of Diphenyl-Tellurium Oxide Copper(II)/Manganese(III) Complexes [CuII(Ph2TeO)4]Cl2·14H2O and [MnIIICl(Ph2TeO)4]Cl2·4H2O","authors":"Qian-Ya Xu, Yu-Jie Cui, Feng Hu, Ai-Quan Jia, Qian-Feng Zhang","doi":"10.1007/s10870-022-00942-4","DOIUrl":"10.1007/s10870-022-00942-4","url":null,"abstract":"<div>Treatment of diphenyl tellurium oxide (Ph2TeO) with CuCl2·2H2O in a 4:1 molar ratio afforded the copper(II) complex [CuII(Ph2TeO)4]Cl2·14H2O (1), in which the copper(II) center is four-coordinated by four oxygen atoms from four Ph2TeO units. Reaction of MnCl2·4H2O, (nBu4N)[MnO4] and Ph2TeO at a molar ratio of 4:1:16 gave the manganese(III) complex [MnIIICl(Ph2TeO)4]Cl2·4H2O (2), in which the manganese(III) center is five-coordinated by one chlorine atom and four oxygen atoms from four Ph2TeO moieties. Complex 1 crystallizes in the triclinic space group Pī, with a = 8.9904(18), b = 13.068(3), c = 13.573(3) Å, α = 100.42(3)°, β = 109.17(3)°, γ = 99.56(3)°, and Z = 1. The unit cell of 2 has a monoclinic P21/c symmetry with the cell parameters a = 20.179(5), b = 13.917(3), c = 19.210(4) Å, β = 94.840(7)°, and Z = 4.<h3>Graphical Abstract</h3>Two new transition metal complexes with diphenyl tellurium oxide as ligands have been synthesized and studied.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"1 - 7"},"PeriodicalIF":0.8,"publicationDate":"2022-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4919151","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}

引用次数: 0

Syntheses and Structures of [Fe(TPA)X2](ClO4) and [{Fe(TPA)Y}2O](ClO4)2 Where TPA = Tris-(2-pyridylmethyl)amine, X = N3, or Br, and Y = N3, Br, NCO, or NCS [Fe(t2)和Structures的[ClO4) (ClO4)和[ClO4) (ClO4)两个地方的TPA = Tris-(2-pyridylmethyl)amine, X = N3，或Br, Y = N3, Br, NCO，或NCS

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-04-15 DOI: 10.1007/s10870-022-00941-5

Jia Xue, Yelda Hangun-Balkir, Matthew Mullaney, Shamila Nadir, Justin Cody Lewis, Christine Henry-Smith, Naleen B. Jayaratna, C. A. U. Kawshalya Kumarihami, Richard E. Norman

{"title":"Syntheses and Structures of [Fe(TPA)X2](ClO4) and [{Fe(TPA)Y}2O](ClO4)2 Where TPA = Tris-(2-pyridylmethyl)amine, X = N3, or Br, and Y = N3, Br, NCO, or NCS","authors":"Jia Xue, Yelda Hangun-Balkir, Matthew Mullaney, Shamila Nadir, Justin Cody Lewis, Christine Henry-Smith, Naleen B. Jayaratna, C. A. U. Kawshalya Kumarihami, Richard E. Norman","doi":"10.1007/s10870-022-00941-5","DOIUrl":"10.1007/s10870-022-00941-5","url":null,"abstract":"<div>[Fe(TPA)(N3)2](ClO4) and [Fe(TPA)Br2](ClO4), where TPA is tris-(2-pyridylmethyl)amine, crystallize in the monoclinic space group P21/c with a = 8.7029(5) Å, b = 19.168(1) Å, c = 13.5728(7) Å, β = 101.472(3)°, and a = 8.944(3) Å, b = 16.578(6) Å, c = 15.108(6) Å, β = 103.18(2)°, respectively. The structures were determined at 150 K from 3397 reflections (1426 observed) with R = 0.063 (Rw = 0.097), and at 115 K from 5617 reflections (2261 observed) with R = 0.057 (Rw = 0.065), respectively. In both cases, the iron is pseudo-octahedral with the two halide/pseudohalide ions cis. The Fe–X bond trans to the tertiary amine is shorter. The structures of [{Fe(TPA)X}2O](ClO4)2 where X = N3, Br, NCO, and two polymorphic forms of NCS, are also reported. The azide derivative [CH3CN solvate, monoclinic P21/n, a = 11.8038(11) Å, b = 22.547(2) Å, c = 17.344(2) Å, β = 106.972(4)°, determined at 100 K from 8972 reflections (4404 observed) with R = 0.087 (Rw = 0.145)] has two distinct Fe environments—the tertiary amine is cis to the oxido bridge at one site and is trans to the oxido bridge at the other site; the trans Fe–N3° distance is longer. Both the Br and NCO derivatives are monoclinic, C2/c [with a = 16.1480(17), b = 17.2036(13), c = 16.8521(12), β = 111.204(10), data collected at 293 K, 3753 reflections (2404 observed), R = 0.069 (Rw = 0.151), and a = 15.7470(9), b = 18.2270(11), c = 16.8950(8), β = 110.666(3), data collected at 90 K, 5392 reflections (3028 observed), R = 0.064 (Rw = 0.091), respectively]. Both polymorphs of the NCS derivative are monoclinic—one is P21/c and the other P21/n [a = 11.075(2), b = 15.436(2), c = 12.351(2), β = 95.528(7), data collected at 90 K, 5378 reflections (4345 observed), R = 0.068 (Rw = 0.198), and a = 12.396(2), b = 15.428(3), c = 44.505(8), β = 95.211(7), data collected at 110 K, 16,527 reflections (6540 observed), R = 0.069 (Rw = 0.105), respectively]. For the Br, NCO and NCS dimers, each iron of the [{Fe(TPA)X}2O]2+ unit is pseudo-octahedral with the halide/pseudohalide and oxide ions cis. The oxide bridge is linear, and the two halides/pseudohalides are anti. The ranking of trans influence of the ligands is O2− ≫ Br− > Cl− > N3− > NCO− ≥ NCS− > pyridyl > tertiary amine and the ranking of cis influence of the ligands is O2− ≫ N3− > NCO− > Cl− ≥ Br− > NCS−.<h3>Graphical Abstract</h3>The X-ray structures of two monomeric [Fe(TPA)(X)2</s","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"50 - 65"},"PeriodicalIF":0.8,"publicationDate":"2022-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00941-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4887659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Synthesis, Characterization and Single Crystal X-Ray Structures of Trifluroacetylacetonate Copper(II) Complexes 三氟乙酰丙酮铜(II)配合物的合成、表征及单晶x射线结构

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-04-13 DOI: 10.1007/s10870-022-00937-1

Neha Kumari, Vir Bahadur, Raymond J. Butcher, Anupa A. Kumbhar

{"title":"Synthesis, Characterization and Single Crystal X-Ray Structures of Trifluroacetylacetonate Copper(II) Complexes","authors":"Neha Kumari, Vir Bahadur, Raymond J. Butcher, Anupa A. Kumbhar","doi":"10.1007/s10870-022-00937-1","DOIUrl":"10.1007/s10870-022-00937-1","url":null,"abstract":"<div>Three Cu(II) complexes of 1,1,1-trifluoroacetylacetonate, viz. [Cu(TFACAC)2(MeOH)] (1), [Cu(TFACAC)2(py)] (2) and [Cu(TFACAC)2(DABCO)] (3) were synthesized and characterized by elemental analysis, IR, UV–Visible spectroscopy and cyclic voltammetry. Structures of complexes 1–3 were established by single crystal X-ray diffraction wherein 1 and 2 adapt square pyramidal geometry. Complex 1 crystallizes in triclinic space group P-1, with a = 8.5059(6) Å, b = 9.3025(7) Å, c = 10.9906(8) Å, α = 75.684(2)°, β = 73.191(2)°, γ = 64.992(2)°, and Z = 2. X-ray crystallographic studies revealed that in complex 1, both, TFACC ligands and coordinated methanol are disordered over two conformations giving a combination of two isomers with cis to trans isomer ratio of 0.538:0.462. In complex 3 DABCO is acting as a bridging ligand connecting two Cu(II) centers thereby forming a 1-D polymer chain with each copper in octahedral coordination. The cyclic voltammograms of 1 and 3 give a quasi-reversible Cu(II)/Cu(I) peak with E1/2 + 0.01 V and − 0.05 V respectively whereas complex 2 gives a one electron reversible Cu(II)/Cu(I) couple at E1/2 = − 0.25 V.<h3>Graphical Abstract</h3>Three Cu(II) complexes of (1,1,1-trifluoroacetylacetonato) ligand with methanol, pyridine and DABCO occupying the axial positions are reported.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"52 4","pages":"525 - 533"},"PeriodicalIF":0.8,"publicationDate":"2022-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4519923","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}

引用次数: 0

X-ray Structure Analyses of 4-Hydroxy-1-Methylquinolin-2(1H)-One, 6-Ethyl-4-Hydroxy-2 H-Pyrano[3,2-c]Quinoline-2,5(6H)-Dione, (E)-4-(2-Benzylidene-Hydrazineyl)Quinolin-2(1H)-One and Diethyl (E)-2-(2-(1-Methyl-2-Oxo-1,2-Dihydro-Quinolin-4-yl)Hydrazineylidene)Succinate 4-羟基-1-甲基喹啉-2(1H)-酮、6-乙基-4-羟基-2 H-吡喃并[3,2-c]喹啉-2,5(6H)-二酮的 X 射线结构分析、(E)-4-(2-苄叉肼基)喹啉-2(1H)-酮和 (E)-2-(2-(1-甲基-2-氧代-1,2-二氢喹啉-4-基)亚肼)琥珀酸二乙酯

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-04-04 DOI: 10.1007/s10870-022-00939-z

Ashraf A. Aly, Martin Nieger, Stefan Bräse, Momtaz E. M. Bakheet

引用次数: 0

Synthesis of Thiosemicarbazones and Their Organoiodine Cocrystals: Cooperative Effects of Halogen and Hydrogen Bonding 硫代氨基脲及其有机碘共晶的合成:卤素和氢键的协同效应

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-03-28 DOI: 10.1007/s10870-022-00931-7

Andrew J. Peloquin, Arianna C. Ragusa, Hadi D. Arman, Colin D. McMillen, William T. Pennington

{"title":"Synthesis of Thiosemicarbazones and Their Organoiodine Cocrystals: Cooperative Effects of Halogen and Hydrogen Bonding","authors":"Andrew J. Peloquin, Arianna C. Ragusa, Hadi D. Arman, Colin D. McMillen, William T. Pennington","doi":"10.1007/s10870-022-00931-7","DOIUrl":"10.1007/s10870-022-00931-7","url":null,"abstract":"<div>Utilizing the facile addition–elimination reaction of thiosemicarbazide with acetone or aldehydes, nine thiosemicarbazones were synthesized. Aldehydes were chosen which contain additional heteroatoms to increase the diversity of possible intermolecular interactions. Further, the thiosemicarbazone synthesis was conducted in situ with one of the common halogen bond donors 1,2-, 1,3-, or 1,4-diiodotetrafluorobenzene, 1,3,5-trifluoro-2,4,6-triiodobenzene, or tetraiodoethylene. These reactions resulted in the characterization of 12 new cocrystals showcasing halogen bonding. The dimerization of two thiosemicarbazone units through a pair of N‒H···S hydrogen bonds was a universal feature of the solid-state structures in this series, with the hydrogen bond network often extending these motifs into chains. The organoiodines serve to link chains through either I···S or I···N halogen bonding, or less commonly, S···I chalcogen bonding. This variety of intermolecular interactions leads to the formation of double-stranded chains, ribbons, and sheets.<h3>Graphical Abstract</h3>Utilizing the facile addition–elimination reaction of thiosemicarbazide with acetone or aldehydes, nine thiosemicarbazones were synthesized, seven of which were isolated as cocrystals with common halogen bond donors. Significant N–H···S hydrogen bonding was observed in all, with S···I halogen and chalcogen bonding contributing to the long-range packing in the cocrystals.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"52 4","pages":"512 - 524"},"PeriodicalIF":0.8,"publicationDate":"2022-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5562461","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}

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