scholarly journals Crystal structure of anhydrous poly[bis(μ2-sarcosinato-κ3O,N:O′)copper(II)]

2014 ◽  
Vol 70 (10) ◽  
pp. 207-209
Author(s):  
Ray J. Butcher ◽  
Greg Brewer ◽  
Matthew Zemba
Keyword(s):  
The Other ◽  
Coordination Geometry ◽  
Two Dimensional ◽  
Hydrogen Bonding Interaction ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Intermolecular Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Jahn Teller ◽  
Adjacent Molecule

The title compound, [Cu(C3H6NO2)2]n, is a bis-complex of the anion of sarcosine (N-methylglycine). The asymmetric unit consists of a copper(II) ion, located on a center of inversion, and one molecule of the uninegative sarcosinate anion. The copper(II) ion exhibits a typical Jahn–Teller distorted [4 + 2] coordination geometry. The four shorter equatorial bonds are to the nitrogen and carboxylate O atoms of two sarcosinate anions, and the longer axial bonds are to carboxylate O atoms of neighboring complexes. The overall structure is made up from two chains formed by these longer axial Cu—O bonds, one extending parallel to [011] and the other parallel to [0-11]. Each one-dimensional array is connected by the equatorial bridging moieties to the chains on either side, creating an extended two-dimensional framework parallel to (100). There is a single intermolecular hydrogen-bonding interaction within the sheets between the amino NH group and an O atom of an adjacent molecule.

A novel two-dimensional cadmium(II) complex: poly[diaquatris(μ4-cyclohexane-1,4-dicarboxylato)bis[2-(pyridin-4-yl)-1H-benzimidazole]tricadmium(II)

2015 ◽  
Vol 71 (5) ◽  
pp. 369-373 ◽  
Author(s):  
Xiu-Hong Yang ◽  
Ming-Xing Yang ◽  
Li-Juan Chen ◽  
Jing Guo ◽  
Shen Lin
Keyword(s):  
Water Molecule ◽  
Title Compound ◽  
Aqua Ligand ◽  
Coordination Geometry ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Dimensional Network ◽  
Rotationally Symmetric ◽  
Coordinated Water

The title compound, [Cd3(C8H10O4)3(C12H9N3)2(H2O)2]nor [Cd3(chdc)3(4-PyBIm)2(H2O)2]n, was synthesized hydrothermally from the reaction of Cd(CH3COO)2·2H2O with 2-(pyridin-4-yl)-1H-benzimidazole (4-PyBIm) and cyclohexane-1,4-dicarboxylic acid (1,4-chdcH2). The asymmetric unit consists of one and a half CdIIcations, one 4-PyBIm ligand, one and a half 1,4-chdc2−ligands and one coordinated water molecule. The central CdIIcation, located on an inversion centre, is coordinated by six carboxylate O atoms from six 1,4-chdc2−ligands to complete an elongated octahedral coordination geometry. The two terminal rotationally symmetric CdIIcations each exhibits a distorted pentagonal–bipyramidal geometry, coordinated by one N atom from 4-PyBIm, five O atoms from three 1,4-chdc2−ligands and one O atom from an aqua ligand. The 1,4-chdc2−ligands possess two conformations,i.e.e,e-trans-chdc2−ande,a-cis-chdc2−. Thecis-1,4-chdc2−ligands bridge the CdIIcations to form a trinuclear {Cd3}-based chain along thebaxis, while thetrans-1,4-chdc2−ligands further link adjacent one-dimensional chains to construct an interesting two-dimensional network.

scholarly journals Poly[diaqua(μ5-1H-imidazole-4,5-dicarboxylato)(μ4-1H-imidazole-4,5-dicarboxylato)trisilver(I)ytterbium(III)]

2012 ◽  
Vol 68 (8) ◽  
pp. m1073-m1074
Author(s):  
Si-Ming Zhu
Keyword(s):  
Hydrogen Bonding ◽  
Three Dimensional ◽  
The Other ◽  
Water Molecules ◽  
Coordination Geometry ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Hydrogen Bonding Interactions ◽  
Trigonal Prismatic Coordination ◽  
Trigonal Prismatic

The asymmetric unit of the title compound, [Ag3Yb(C5HN2O4)2(H2O)2]n, contains three AgIions, one YbIIIion, two imidazole-4,5-dicarboxylate ligands and two coordinating water molecules. The YbIIIatom is eight-coordinated, in a bicapped trigonal prismatic coordination geometry, by six O atoms from three imidazole-4,5-dicarboxylate ligands and two coordinating water molecules. The two-coordinated AgIions exhibit three types of coordination environments. One AgIatom is bonded to two N atoms from two different imidazole-4,5-dicarboxylate ligands. The other two AgIatoms are each coordinated by one O atom and one N atom from two different imidazole-4,5-dicarboxylate ligands. These metal coordination units are connected by bridging imidazole-4,5-dicarboxylate ligands, generating a two-dimensional heterometallic layer. These layers are stacked along theaaxisviaO—H...O hydrogen-bonding interactions to generate a three-dimensional framework.

scholarly journals First-Principles Study of Structure and Magnetism in Copper(II)-Containing Hybrid Perovskites

Crystals ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1129
Author(s):  
João N. Gonçalves ◽  
Anthony E. Phillips ◽  
Wei Li ◽  
Alessandro Stroppa
Keyword(s):  
First Principles ◽  
The Other ◽  
High Symmetry ◽  
Two Dimensional ◽  
Imidazolium Cation ◽  
One Dimensional ◽  
First Principles Study ◽  
Antiferromagnetic Ordering ◽  
Jahn Teller ◽  
Jahn Teller Effect

We report a first-principles study of hybrid organic–inorganic perovskites with formula [A]Cu(H2POO)3 (A = triazolium (Trz) and guanidinium (Gua), and H2POO− = hypophosphite), and [HIm]Cu(HCO2)3 (HIm = imidazolium cation, HCO2− = formate). The triazolium hypophosphite and the formate have been suggested as possible ferroelectrics. We study the fully relaxed structures with different magnetic orderings and possible phonon instabilities. For the [Trz]Cu hypophosphite, the Trz cation is shown to induce large octahedral distortions due to the Jahn-Teller effect, with Cu-O long-bond ordering along two perpendicular directions, which is correlated with antiferromagnetic ordering and strongly one-dimensional. We find that the structure is dynamically stable with respect to zone-center distortions, but instabilities appear along high symmetry lines in the Brillouin zone. On the other hand, for the [HIm]Cu formate, large octahedral distortions are found, with large Cu-O bonds present in half of the octahedra, in this case along a single direction, and correspondingly, the magnetism is almost two-dimensional.

scholarly journals Crystal structure of bis[4-(4-chlorobenzyl)pyridine-κN]bis(thiocyanato-κN)zinc

2014 ◽  
Vol 70 (10) ◽  
pp. m355-m356
Author(s):  
Julia Werner ◽  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Dispersion Forces ◽  
Hydrogen Bonding Interaction ◽  
Asymmetric Unit ◽  
Distorted Tetrahedron ◽  
Pyridine Ligands ◽  
Intermolecular Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Discrete Complex

In the crystal structure of the title compound, [Zn(NCS)2(C12H10ClN)2], the Zn2+cation isN-coordinated by two terminally bonded thiocyante anions and by two 4-(4-chlorobenzyl)pyridine ligands within a slightly distorted tetrahedron. The asymmetric unit consists of half of the discrete complex, the central Zn2+cation of which is located on a twofold rotation axis. The discrete complexes are linked into layersviaa weak intermolecular hydrogen-bonding interaction, with a H...Cl distance of 2.85 Å and a C—H...Cl angle of 151°. These layers extend parallel to theabplane and are held together by dispersion forces only.

Characterization and Crystal Structure of a Novel Two-dimensional Coordination Polymer: [Ni(bpdc)(bix)1.5·H2O]n

2011 ◽  
Vol 66 (7) ◽  
pp. 681-684
Author(s):  
Lin Heng Wei ◽  
Zi-Liang Wang ◽  
Ming-Xue Li
Keyword(s):  
Coordination Polymer ◽  
Layer Structure ◽  
Membered Ring ◽  
The Other ◽  
Two Dimensional ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
One Dimensional ◽  
Oxygen Atoms

The two-dimensional coordination polymer [Ni(bpdc)(bix)1.5 ·H2O]n (H2bpdc = 2,4’-biphenyldicarboxylic acid; bix = 1,4-bis(imidazol-1-ylmethyl)benzene) was hydrothermally synthesized and structurally characterized. In the tile compound, the octahedral coordination environment around the Ni2+ ion is established by two oxygen atoms from two bpdc2− anions, one water molecule and three nitrogen atoms from three bix ligands. One bix ligand in the asymmetric unit lies on an inversion center at 1, 0.5, 0.5, and the other bix molecule resides on a general position. Each of the two bix molecules is coordinated to four Ni2+ ions, forming a 52-membered ring which is further assembled into a one-dimensional tape structure running parallel to the [100] direction. By a combination of the O2 and O4 oxygen atoms of one bpdc2− anion coordinating two Ni2+ ions, adjacent tapes are joined together, forming a layer structure parallel to the (010) plane. A 22-membered ring is formed by means of two bpdc anions binding to two Ni2+ ions.

scholarly journals A one-dimensional coordination polymer, catena-poly[[[[N-ethyl-N-(pyridin-4-ylmethyl)dithiocarbamato-κ2 S,S′]zinc(II)]-μ2-N-ethyl-N-(pyridin-4-ylmethyl)dithiocarbamato-κ3 S,S′:N] 4-methylpyridine hemisolvate]

2017 ◽  
Vol 73 (8) ◽  
pp. 1162-1166 ◽  
Author(s):  
Pavel Poplaukhin ◽  
Hadi D. Arman ◽  
Edward R. T. Tiekink
Keyword(s):  
Coordination Polymer ◽  
Title Compound ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
The Other ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Apical Position ◽  
One Dimensional ◽  
Dithiocarbamate Ligand

The title compound, {[Zn(C9H11N2S2)2]·0.5C6H7N} n , comprises two independent, but chemically similar, Zn[S2CN(Et)CH2py]2 residues and a 4-methylpyridine solvent molecule in the asymmetric unit. The Zn-containing units are connected into a one-dimensional coordination polymer (zigzag topology) propagating in the [010] direction, with one dithiocarbamate ligand bridging in a μ2-κ3 mode, employing one pyridyl N and both dithiocarbamate S atoms, while the other is κ2-chelating. In each case, the resultant ZnNS4 coordination geometry approximates a square pyramid, with the pyridyl N atom in the apical position. In the crystal, the chains are linked into a three-dimensional architecture by methyl- and pyridyl-C—H...S, methylene-C—H...N(pyridyl) and pyridyl-C—H...π(ZnS2C) interactions. The connection between the chain and the 4-methylpyridine solvent molecule is of the type pyridyl-C—H...N(4-methylpyridine).

scholarly journals cis,trans,cis-1,2,3,4-Tetrakis[2-(ethylsulfanyl)phenyl]cyclobutane

IUCrData ◽  
2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Barbara Sohr ◽  
Florian Glöcklhofer ◽  
Berthold Stöger ◽  
Matthias Weil ◽  
Johannes Fröhlich
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Torsion Angle ◽  
Molecular Conformation ◽  
The Other ◽  
Hydrogen Bonding Interaction ◽  
Asymmetric Unit ◽  
Bonding Interaction ◽  
Cyclobutane Ring ◽  
Cyclobutane Derivative

The title cyclobutane derivative, C36H40S4, formed serendipitously through a photochemically initiated [2 + 2] cycloaddition. The asymmetric unit contains half a molecule with the 2-(ethylsulfanyl)phenyl substituents in acisconfiguration, the other half of the molecule being generated by the application of a twofold rotation operation. The substituents in both halves of the molecules are in atransarrangement relative to each other. The cyclobutane ring shows angular and torsional strains, with C—C—C bond angles of 89.80 (8) and 88.40 (8)°, and an average absolute torsion angle of 14.28 (10)°. The angle of pucker in the ring is 20.27 (12)°. The Ccb—Ccb—Cbangles between the cyclobutane (cb) ring atoms and the attached benzene (b) ring atoms are widened and range from 115.19 (10) to 121.66 (10)°. A weak intramolecular C—H...S hydrogen-bonding interaction between one of the cyclobutane ring H atoms and the S atom may help to establish the molecular conformation. No specific intermolecular interactions are found.

A new one-dimensional CdIIcoordination polymer with a two-dimensional layered structure incorporating 2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole and benzene-1,2-dicarboxylate ligands

2016 ◽  
Vol 72 (6) ◽  
pp. 480-484 ◽  
Author(s):  
Qiu-Ying Huang ◽  
Xiao-Yi Lin ◽  
Xiang-Ru Meng
Keyword(s):  
Layered Structure ◽  
Room Temperature ◽  
Weak Interactions ◽  
Coordination Geometry ◽  
Dimensional Chain ◽  
Two Dimensional ◽  
One Dimensional ◽  
Heterocyclic Ligand ◽  
Rich Variety ◽  
Solvent Molecules

The N-heterocyclic ligand 2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole (imb) has a rich variety of coordination modes and can lead to polymers with intriguing structures and interesting properties. In the coordination polymercatena-poly[[cadmium(II)-bis[μ-benzene-1,2-dicarboxylato-κ4O1,O1′:O2,O2′]-cadmium(II)-bis{μ-2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole}-κ2N2:N3;κ2N3:N2] dimethylformamide disolvate], {[Cd(C8H4O4)(C11H10N4)]·C3H7NO}n, (I), each CdIIion exhibits an irregular octahedral CdO4N2coordination geometry and is coordinated by four O atoms from two symmetry-related benzene-1,2-dicarboxylate (1,2-bdic2−) ligands and two N atoms from two symmetry-related imb ligands. Two CdIIions are connected by two benzene-1,2-dicarboxylate ligands to generate a binuclear [Cd2(1,2-bdic)2] unit. The binuclear units are further connected into a one-dimensional chain by pairs of bridging imb ligands. These one-dimensional chains are further connected through N—H...O hydrogen bonds and π–π interactions, leading to a two-dimensional layered structure. The dimethylformamide solvent molecules are organized in dimeric pairsviaweak interactions. In addition, the title polymer exhibits good fluorescence properties in the solid state at room temperature.

scholarly journals The influence of resistivity gradients on shock conditions for a Petschek reconnection geometry

2016 ◽  
Vol 34 (4) ◽  
pp. 421-425
Author(s):  
Christian Nabert ◽  
Karl-Heinz Glassmeier
Keyword(s):  
Magnetic Field ◽  
Necessary Conditions ◽  
The Other ◽  
Diffusion Region ◽  
Two Dimensional ◽  
Characteristic Velocity ◽  
Magnetohydrodynamic Equations ◽  
One Dimensional ◽  
The Magnetic Field ◽  
Alfven Velocity

Abstract. Shock waves can strongly influence magnetic reconnection as seen by the slow shocks attached to the diffusion region in Petschek reconnection. We derive necessary conditions for such shocks in a nonuniform resistive magnetohydrodynamic plasma and discuss them with respect to the slow shocks in Petschek reconnection. Expressions for the spatial variation of the velocity and the magnetic field are derived by rearranging terms of the resistive magnetohydrodynamic equations without solving them. These expressions contain removable singularities if the flow velocity of the plasma equals a certain characteristic velocity depending on the other flow quantities. Such a singularity can be related to the strong spatial variations across a shock. In contrast to the analysis of Rankine–Hugoniot relations, the investigation of these singularities allows us to take the finite resistivity into account. Starting from considering perpendicular shocks in a simplified one-dimensional geometry to introduce the approach, shock conditions for a more general two-dimensional situation are derived. Then the latter relations are limited to an incompressible plasma to consider the subcritical slow shocks of Petschek reconnection. A gradient of the resistivity significantly modifies the characteristic velocity of wave propagation. The corresponding relations show that a gradient of the resistivity can lower the characteristic Alfvén velocity to an effective Alfvén velocity. This can strongly impact the conditions for shocks in a Petschek reconnection geometry.

scholarly journals Bis(μ2-4-nitrophenolato)bis(4-nitrophenolato)di-μ3-oxido-octaphenyltetratin chloroform sesquisolvate [+ solvate]: a tetranuclear stannoxane

IUCrData ◽  
2019 ◽  
Vol 4 (8) ◽  
Author(s):  
Patrick Butler
Keyword(s):  
Hydrogen Bonds ◽  
Electron Density ◽  
Three Dimensional ◽  
The Other ◽  
Dimensional Structure ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Complex Molecules ◽  
Three Dimensional Structure

The title tetranuclear stannoxane, [Sn4(C6H5)8(C6H4NO3)4O2]·1.5CHCl3·solvent, crystallized with two independent complex molecules, A and B, in the asymmetric unit together with 1.5 molecules of chloroform. There is also a region of disordered electron density, which was corrected for using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. The oxo-tin core of each complex is in a planar `ladder' arrangement and each Sn atom is fivefold SnO3C2 coordinated, with one tin centre having an almost perfect square-pyramidal coordination geometry, while the other three Sn centres have distorted shapes. In the crystal, the complex molecules are arranged in layers, composed of A or B complexes, lying parallel to the bc plane. The complex molecules are linked by a number of C—H...O hydrogen bonds within the layers and between the layers, forming a supramolecular three-dimensional structure.

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