Self-induced organic guest packed in three-dimensional architecture based on hetero-alkali metallic sulfonatothiacalix[4]arene

RSC Advances ◽  
2016 ◽  
Vol 6 (23) ◽  
pp. 19155-19159 ◽  
Author(s):  
Uma Maheswara Rao Kunda ◽  
Manabu Yamada ◽  
Hiroshi Katagiri ◽  
Fumio Hamada
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Π Stacking

Inclusion behavior of pyridine N-oxide in the cavity of hetero-alkali metallic sulfonatothaicalix[4]arene was studied by single crystal X-ray diffraction studies. π–π stacking, S–π interactions and hydrogen bonding were mainly supported this complex.

Adsorption behaviour of a CdII–triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C—H...π interactions

2019 ◽  
Vol 75 (6) ◽  
pp. 806-811
Author(s):  
Jia Wang ◽  
Tianchao You ◽  
Teng Wang ◽  
Qikui Liu ◽  
Jianping Ma ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Specific Binding ◽  
Supramolecular Interactions ◽  
Adsorption Behaviour ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Π Interactions ◽  
H Nmr

The adsorption behaviour of the CdII–MOF {[Cd(L)2(ClO4)2]·H2O (1), where L is 4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole, for butan-2-one was investigated in a single-crystal-to-single-crystal (SCSC) fashion. A new host–guest system that encapsulated butan-2-one molecules, namely poly[[bis{μ3-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate], {[Cd(C24H18N6)2](ClO4)2·1.5C4H8O} n , denoted C4H8O@Cd-MOF (2), was obtained via an SCSC transformation. MOF 2 crystallizes in the tetragonal space group P43212. The specific binding sites for butan-2-one in the host were determined by single-crystal X-ray diffraction studies. N—H...O and C—H...O hydrogen-bonding interactions and C—H...π interactions between the framework, ClO4 − anions and guest molecules co-operatively bind 1.5 butan-2-one molecules within the channels. The adsorption behaviour was further evidenced by 1H NMR, IR, TGA and powder X-ray diffraction experiments, which are consistent with the single-crystal X-ray analysis. A 1H NMR experiment demonstrates that the supramolecular interactions between the framework, ClO4 − anions and guest molecules in MOF 2 lead to a high butan-2-one uptake in the channel.

scholarly journals Synthesis, crystal structure and study of the crystal packing in the complex bis(4-aminopyridine-κN 1)dichloridocobalt(II)

2017 ◽  
Vol 73 (5) ◽  
pp. 399-406 ◽  
Author(s):  
Olga Carolina Sanchez Montilva ◽  
Federico Movilla ◽  
Maricel Gabriela Rodriguez ◽  
Florencia Di Salvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Structures And Properties ◽  
Statistical Studies

Despite the large number of reported crystalline structures of coordination complexes bearing pyridines as ligands, the relevance of π–π interactions among these hereroaromatic systems in the stabilization of their supramolecular structures and properties is not very well documented in the recent literature. The title compound, [CoCl2(C5H6N2)2], was obtained as bright-blue crystals suitable for single-crystal X-ray diffraction analysis from the reaction of 4-aminopyridine with cobalt(II) chloride in ethanol. The new complex was fully characterized by a variety of spectroscopic techniques and single-crystal X-ray diffraction. The crystal structure showed a tetrahedral complex stabilized mainly by bidimensional motifs constructed by π–π interactions with large horizontal displacements between the 4-aminopyridine units, and N—H...Cl hydrogen bonds. Other short contacts, such as C—H...Cl interactions, complete the three-dimensional arrangement. The supramolecular investigation was extended by statistical studies using the Cambridge Structural Database and a Hirshfeld surface analysis.

A new two-dimensional ZnII coordination polymer based on 1,3-bis(2-methyl-1H-imidazol-1-yl)benzene and 5-nitrobenzene-1,3-dicarboxylic acid: synthesis, crystal structure and physical properties

2019 ◽  
Vol 75 (2) ◽  
pp. 196-199 ◽  
Author(s):  
Ning-Ning Chen ◽  
Jian-Ning Ni ◽  
Jun Wang ◽  
Jian-Qing Tao
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Dicarboxylic Acid ◽  
Three Dimensional ◽  
Acid Synthesis ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions

A novel two-dimensional (2D) ZnII coordination framework, poly[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene](μ-5-nitrobenzene-1,3-dicarboxylato)zinc(II)], [Zn(C8H3NO6)(C14H14N4)] n or [Zn(NO2-BDC)(1,3-BMIB)] n [1,3-BMIB is 1,3-bis(2-methyl-1H-imidazol-1-yl)benzene and NO2-H2BDC is 5-nitrobenzene-1,3-dicarboxylic acid], has been prepared and characterized by IR, elemental analysis, thermal analysis and single-crystal X-ray diffraction. Single-crystal X-ray diffraction analysis revealed that the compound is a new 2D polymer with a 63 topology parallel to the (10\overline{2}) crystal planes based on left-handed helices, right-handed helical NO2-BDC–Zn chains and [Zn2(1,3-BMIB)2] n clusters. In the crystal, adjacent layers are further connected by C—H...O hydrogen bonds, C—H...π interactions, C—O...π interactions and N—O...π interactions to form a three-dimensional structure in the solid state. In addition, the compound exhibits strong fluorescence emissions in the solid state at room temperature.

Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion–π interactions

CrystEngComm ◽  
2014 ◽  
Vol 16 (38) ◽  
pp. 9043-9053 ◽  
Author(s):  
Francisca Orvay ◽  
Antonio Bauzá ◽  
Miquel Barceló-Oliver ◽  
Angel García-Raso ◽  
Joan J. Fiol ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
New Compounds

Five new compounds have been synthesized and characterized by elemental analysis, IR, NMR and single-crystal X-ray diffraction. They present interesting assemblies in the solid state dominated by H-bonding and anion–π interactions.

Modified polyoxometalate: a novel monocapped bi-supporting and reduced α-Keggin structure {PMo12O40[Cu(2,2′-bpy)]}[Cu(2,2′-bpy)(en)(H2O)]2

2019 ◽  
Vol 75 (10) ◽  
pp. 1344-1352
Author(s):  
Yu-Kun Lu ◽  
Ya-Ping Li ◽  
Ling-Yu Yang ◽  
Wen-Hong Wang ◽  
Yuan Pan ◽  
...  
Keyword(s):  
Methylene Blue ◽  
Hydrogen Bonding ◽  
Structural Analysis ◽  
Organic Pollutant ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Stacking

A novel modified polyoxometalate, {PMo12O40[Cu(2,2′-bpy)]}[Cu(2,2′-bpy)(en)(H2O)]2 [2,2′-bpy is 2,2′-bipyridyl (C10H8N2) and en is ethylenediamine (C2H8N2)], has been synthesized hydrothermally and structurally characterized by elemental analysis, TG, IR, XPS and single-crystal X-ray diffraction. The structural analysis reveals that the compound contains the reduced Keggin polyanion [PMo12O40]6− as the parent unit, which is monocapped by [Cu(2,2′-bpy)]2+ fragments via four bridging O atoms on an {Mo4O4} pit and bi-supported by two [Cu(2,2′-bpy)(en)(H2O)]2+ coordination cations simultaneously. There exist strong intramolecular π–π stacking between the capping and supporting units, which play a stabilizing role during the crystallization of the compound. Adjacent POM clusters are further aggregated to form a three-dimensional supramolecular network through noncovalent forces, hydrogen bonding and π–π stacking interactions. In addition, the photocatalytic properties were investigated in detail, and the results indicated that the compound can be used as a photocatalyst towards the decomposition of the organic pollutant methylene blue (MB).

scholarly journals Manganese(II) β-Diketonate Complexes with Pyridin-4-one, 3-Hydroxypyridin-2-one and 1-Fluoropyridine Ligands: Molecular Structures and Hydrogen-bonded Networks

2021 ◽  
Vol 68 (1) ◽  
pp. 193-204
Author(s):  
Anže Čavić ◽  
Franc Perdih
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Layered Structure ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Molecular Structures ◽  
X Ray ◽  
Π Interactions ◽  
Solid State Structures

Manganese(II) bis(4,4,4-trifluoro-1-phenylbutane-1,3-dionate) complexes with pyridin-4-one (pyon), 3-hydroxypyridin-2-one (hpyon), 1-fluoropyridine (pyF) and methanol were prepared and the solid-state structures were determined by single-crystal X-ray analysis. The coordination of the metal center in all complexes was found to be octahedral. In compounds [Mn(tfpb)2(pyon)2] (1) and [Mn(tfpb)2(hpyon)2] (2) extended hydrogen bonding is present facilitating the formation of a three-dimensional supramolecular structure in 1 and a layered structure in 2 through N–H···O hydrogen bonding enhanced by C–H···O interactions as well as C–F···π interactions. In [Mn(tfpb)2(pyF)2] (3) a layered structure is formed through C–H···O and C–H···F interactions as well as π···π and C–F···π interactions. In [Mn(tfpb)2(MeOH)2] (4) a layered structure is formed through a combination of O–H···O and C–F···π interactions.

scholarly journals An investigation of polyhedral deformation in two mixed-metal diarsenates: SrZnAs2O7and BaCuAs2O7

2015 ◽  
Vol 71 (4) ◽  
pp. 330-337 ◽  
Author(s):  
Sabina Kovač ◽  
Ljiljana Karanović ◽  
Tamara Đorđević
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
General Formula ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
X Ray ◽  
Open Framework ◽  
Geometrical Characteristics ◽  
Barium Copper

Two isostructural diarsenates, SrZnAs2O7(strontium zinc diarsenate), (I), and BaCuAs2O7[barium copper(II) diarsenate], (II), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. The three-dimensional open-framework crystal structure consists of corner-sharingM2O5(M2 = Zn or Cu) square pyramids and diarsenate (As2O7) groups. Each As2O7group shares its five corners with five differentM2O5square pyramids. The resulting framework delimits two types of tunnels aligned parallel to the [010] and [100] directions where the large divalent nine-coordinatedM1 (M1 = Sr or Ba) cations are located. The geometrical characteristics of theM1O9,M2O5and As2O7groups of known isostructural diarsenates, adopting the general formulaM1IIM2IIAs2O7(M1II= Sr, Ba, Pb;M2II= Mg, Co, Cu, Zn) and crystallizing in the space groupP21/n, are presented and discussed.

scholarly journals Intermetallic REPtZn Compounds with TiNiSi-type Structure

2011 ◽  
Vol 66 (7) ◽  
pp. 671-676 ◽  
Author(s):  
Trinath Mishra ◽  
Rainer Pöttgen
Keyword(s):  
Rare Earth ◽  
Single Crystal ◽  
Coordination Number ◽  
High Frequency ◽  
Three Dimensional ◽  
Type Structure ◽  
Rare Earth Compounds ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
X Ray

The equiatomic rare earth compounds REPtZn (RE = Y, Pr, Nd, Gd-Tm) were synthesized from the elements in sealed tantalum tubes by high-frequency melting at 1500 K followed by annealing at 1120 K and quenching. The samples were characterized by powder X-ray diffraction. The structures of four crystals were refined from single-crystal diffractometer data: TiNiSi type, Pnma, a = 707.1(1), b = 430.0(1), c = 812.4(1) pm, wR2 = 0.066, 602 F2, 21 variables for PrPt1.056Zn0.944; a = 695.2(1), b = 419.9(1), c = 804.8(1) pm, wR2 = 0.041, 522 F2, 21 variables for GdPt0.941Zn1.059; a = 688.2(1), b = 408.1(1), c = 812.5(1) pm, wR2 = 0.041, 497 F2, 22 variables for HoPt1.055Zn0.945; a = 686.9(1), b = 407.8(1), c = 810.4(1) pm, wR2 = 0.061, 779 F2, 20 variables for ErPtZn. The single-crystal data indicate small homogeneity ranges REPt1±xZn1±x. The platinum and zinc atoms build up three-dimensional [PtZn] networks (265 - 269 pm Pt-Zn in ErPtZn) in which the erbium atoms fill cages with coordination number 16 (6 Pt + 6 Zn + 4 Er). Bonding of the erbium atoms to the [PtZn] network proceeds via shorter RE-Pt distances, i. e. 288 - 293 pm in ErPtZn.

The crystal structure of gatehouseite

2011 ◽  
Vol 75 (6) ◽  
pp. 2823-2832
Author(s):  
P. Elliott ◽  
A. Pring
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Direct Methods ◽  
Chemical Analyses ◽  
X Ray Diffraction ◽  
X Ray ◽  
Manganese Phosphate ◽  
Phosphate Mineral ◽  
Unit Formula

AbstractThe crystal structure of the manganese phosphate mineral gatehouseite, ideally Mn52+(PO4)2(OH)4, space group P212121, a = 17.9733(18), b = 5.6916(11), c = 9.130(4) Å, V= 933.9(4) Å3, Z = 4, has been solved by direct methods and refined from single-crystal X-ray diffraction data (T = 293 K) to an R index of 3.76%. Gatehouseite is isostructural with arsenoclasite and with synthetic Mn52+(PO4)2(OH)4. The structure contains five octahedrally coordinated Mn sites, occupied by Mn plus very minor Mg with observed <Mn—O> distances from 2.163 to 2.239 Å. Two tetrahedrally coordinated P sites, occupied by P, Si and As, have <P—O> distances of 1.559 and 1.558 Å. The structure comprises two types of building unit. A strip of edge-sharing Mn(O,OH)6 octahedra, alternately one and two octahedra wide, extends along [010]. Chains of edge- and corner-shared Mn(O,OH)6 octahedra coupled by PO4 tetrahedra extend along [010]. By sharing octahedron and tetrahedron corners, these two units form a dense three-dimensional framework, which is further strengthened by weak hydrogen bonding. Chemical analyses by electron microprobe gave a unit formula of (Mn4.99Mg0.02)Σ5.01(P1.76Si0.07(As0.07)Σ2.03O8(OH)3.97.

scholarly journals X-Ray Single Crystal Structural Analysis of Magnetically Oriented Microcrystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C1138-C1138
Author(s):  
Chiaki Tsuboi ◽  
Kazuki Aburaya ◽  
Shingo Higuchi ◽  
Fumiko Kimura ◽  
Masataka Maeyama ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Three Dimensional ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Data Set ◽  
Uv Curable ◽  
X Ray

We have developed magnetically oriented microcrystal array (MOMA) technique that enables single crystal X-ray diffraction analyses from microcrystalline powder. In this method, microcrystals suspended in a UV-curable monomer matrix are there-dimensionally aligned by special rotating magnetic field, followed by consolidation of the matrix by photopolymerization. From thus achieved MOMAs, we have been succeeded in crystal structure analysis for some substances [1, 2]. Though MOMA method is an effective technique, it has some problems as follows: in a MOMA, the alignment is deteriorated during the consolidation process. In addition, the sample microcrystals cannot be recovered from a MOMA. To overcome these problems, we performed an in-situ X-ray diffraction measurement using a three-dimensional magnetically oriented microcrystal suspension (3D MOMS) of L-alanine. An experimental setting of the in-situ X-ray measurement of MOMS is schematically shown in the figure. L-alanine microcrystal suspension was poured into a glass capillary and placed on the rotating unit equipped with a pair of neodymium magnets. Rotating X-ray chopper with 10°-slits was placed between the collimator and the suspension. By using this chopper, it was possible to expose the X-ray only when the rotating MOMS makes a specific direction with respect to the impinging X-ray. This has the same effect as the omega oscillation in conventional single crystal measurement. A total of 22 XRD images of 10° increments from 0° to 220° were obtained. The data set was processed by using conventional software to obtain three-dimensional molecular structure of L-alanine. The structure is in good agreement with that reported for the single crystal. R1 and wR2 were 6.53 and 17.4 %, respectively. RMSD value between the determined molecular structure and the reported one was 0.0045 Å. From this result, we conclude that this method can be effective and practical to be used widely for crystal structure analyses.

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