scholarly journals Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2 O 1:O 1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Mavlonbek A. Ziyaev ◽  
Jamshid M. Ashurov ◽  
Alisher G. Eshimbetov ◽  
Bakhtiyar T. Ibragimov
Keyword(s):  
Three Dimensional ◽  
Free Ligand ◽  
Dimensional Structure ◽  
Aromatic Rings ◽  
Binuclear Copper ◽  
Coordination Environment ◽  
Carboxylate Groups ◽  
Distorted Octahedral ◽  
Ft Ir ◽  
Solvate Molecule

The title compound, [Cu2(C7H4NO4)4(C3H7NO)2]·(C3H7NO)2, is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one CuII cation, two 3-nitrobenzoato ligands, and two dimethylformamide (DMF) molecules, one of which coordinates to the CuII cation and one is a solvate molecule. The carboxylate groups of the ligands bridge two CuII cations with a Cu—Cu distance of 2.6554 (6) Å, completing a distorted octahedral O5Cu coordination environment. The dihedral angles between the carboxylate and the aromatic ring planes of the two independent ligands are different from one another, viz. 5.2 (3) and 23.9 (3)°. The three-dimensional structure is consolidated by weak C—H...O interactions and stabilized by π–π stacking interactions between the aromatic rings. The complex and the free ligand were further characterized by Fourier-transform infrared spectroscopy (FT–IR), and the energies of the frontier molecular orbitals of the complex were determined by DFT calculations at the B3LYP/def2-TZVP level of theory.

scholarly journals Crystal structure of tetrakis[μ-2-(methoxycarbonyl)benzoato-κ2 O 1:O 1′]bis[(N,N-dimethylformamide-κO)copper(II)](Cu—Cu) dimethylformamide disolvate

2018 ◽  
Vol 74 (5) ◽  
pp. 691-694 ◽  
Author(s):  
Jinglin Wang ◽  
Feng Su ◽  
Lili Shi
Keyword(s):  
Three Dimensional ◽  
Dimensional Structure ◽  
Aromatic Rings ◽  
Coordination Environment ◽  
Face To Face ◽  
Carboxylate Groups ◽  
Distorted Octahedral ◽  
Jahn Teller ◽  
Solvent Molecules ◽  
Distorted Octahedral Coordination Environment

The title compound, [Cu2(C9H7O4)4(C3H7NO)2]·2C3H7NO, crystallizes in the monoclinic P21/c space group, with the binuclear copper unit occupying a special position on an inversion center, i.e. the asymmetric unit of the crystal consists of one CuII ion, two 2-(methoxycarbonyl)benzoate ligands, and two DMF molecules (one coordinated and one solvate). The binuclear complex displays a paddle-wheel-shaped structure with the two copper atoms being in a Jahn–Teller-distorted octahedral coordination environment. Each 2-(methoxycarbonyl)benzoate substituent acts as a bridging ligand and links two Cu atoms with a Cu—Cu distance of 2.633 (1) Å. The carboxylate groups of the 2-(methoxycarbonyl)benzoate ligands adopt bidentate syn–syn bridging modes, with dihedral angles between the carboxylate planes and the aromatic rings of 18.427 (4) and 43.029 (6)°. In the crystal, adjacent DMF molecules coordinated to copper atoms are arranged in a mutual `head-to-tail' manner by offset face-to-face π–π stacking interactions, resulting in chains along the c-axis direction. The planes of the coordinated DMF molecules are parallel to each other, the distance between them being 3.33 (1) Å. A three-dimensional structure is assembled from the chains by weak C—H...O and C—H...π intermolecular interactions involving the DMF solvent molecules. One of the methyl ester groups is disordered over two sites with an occupancy ratio of 0.751 (12):0.249 (12).

scholarly journals Bis[bis(2,2′-bipyridine-κ2N,N′)(carbonato-κ2O,O′)cobalt(III)] 2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate

2014 ◽  
Vol 70 (5) ◽  
pp. m160-m161 ◽  
Author(s):  
Niels-Patrick Pook ◽  
Mimoza Gjikaj ◽  
Arnold Adam
Keyword(s):  
Complex Cation ◽  
Three Dimensional ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Coordination Environment ◽  
Distorted Octahedral ◽  
Carbonate Anion ◽  
Distorted Octahedral Coordination Environment

The complex cation of the title compound, [Co(CO3)(C10H8N2)2]2(C12H10N2O6)·6H2O, contains a CoIIIatom with a distorted octahedral coordination environment formed by four N atoms from two bidentate 2,2′-bipyridine ligands and one bidentate carbonate anion. The asymmetric unit is completed by one-half of the 2-({4-[(carboxylatomethyl)carbamoyl]phenyl}formamido)acetate dianion, which is located on a centre of inversion, and by three water molecules. Two [Co(CO3)(C10H8N2)2]+cations are connected through C—H...O contacts by the uncoordinating anions. The aromatic rings of the 2,2′-bipyridine ligands and diacetate anions are involved in π–π stacking and C—H...π interactions. The centroid–centroid distances are in the range 3.4898 (4)–3.6384 (5) Å. The crystal structure is stabilized by further O—H...O and N—H...O hydrogen bonds, which give rise to a three-dimensional supramolecular network.

Poly[diaqua-μ4-benzene-1,4-dicarboxylato-di-μ2-benzene-1,4-dicarboxylato-bis(N,N′-dimethylformamide)digadolinium(III)]

2006 ◽  
Vol 62 (7) ◽  
pp. m1600-m1602 ◽  
Author(s):  
Wen-Zhi Zhang
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Three Dimensional ◽  
Trigonal Prism ◽  
Dimensional Structure ◽  
Aromatic Rings ◽  
Three Dimensional Structure ◽  
Carboxylate Groups ◽  
Tricapped Trigonal Prism

In the title compound, [Gd2(C8H4O4)3(C3H7NO)2(H2O)2] n , the central GdIII atom is nine-coordinated by seven O atoms from benzene-1,4-dicarboxylate (1,4-BDC) ligands, one dimethylformamide and one water molecule in a distorted tricapped trigonal–prism coordination. The 1,4-BDC ligands link the GdIII atoms, forming a three-dimensional structure. All aromatic rings are located on centres of inversion. The water molecule forms hydrogen bonds to carboxylate groups.

Poly[bis(μ-5-iodoisophthalato)(methanol)dilead(II)] exhibiting a novel centrosymmetric rhombus-shaped I4unit

2013 ◽  
Vol 69 (5) ◽  
pp. 494-497 ◽  
Author(s):  
Shao-Hua Luo
Keyword(s):  
Hydrogen Bond ◽  
Title Compound ◽  
Three Dimensional ◽  
The Other ◽  
Methanol Molecule ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
One Dimensional ◽  
Carboxylate Groups

The asymmetric unit of the title compound, [Pb2(C8H3IO4)2(CH4O)]n, contains two PbIIatoms, two 5-iodoisophthalate (5-IIP2−) ligands and one coordinated methanol molecule. One Pb atom is eight-coordinated, surrounded by seven carboxylate O atoms from five 5-IIP2−ligands and one O atom from the terminal methanol ligand. The other Pb atom is seven-coordinated in a hemidirected geometry, surrounded by seven carboxylate O atoms from five 5-IIP2−ligands. Both Pb atoms are connected by carboxylate groups to form a one-dimensional infinite rod along theaaxis; neighbouring rods are further linked by the aromatic rings of 5-IIP2−to generate the final three-dimensional structure with channels in theadirection. An O—H...O hydrogen bond between the methanol ligand and one of the carboxylate groups of a 5-IIP2−ligand stablizes the three-dimensional framework. Interestingly, a centrosymmetric rhombus-shaped I4unit is formed by four 5-IIP2−ligands, with I...I distances of 3.8841 (8) and 3.9204 (8) Å.

Diaquabis(pyridine-2,3-dicarboxylato)copper(II)

2006 ◽  
Vol 62 (5) ◽  
pp. m1122-m1123 ◽  
Author(s):  
Jiang-Feng Xiang ◽  
Ming Li ◽  
Si-Min Wu ◽  
Liang-Jie Yuan ◽  
Ju-Tang Sun
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Common Plane ◽  
Mild Temperature ◽  
Distorted Octahedral Coordination Environment

The centrosymmetric title copper(II) complex, [Cu(C7H4NO4)2(H2O)2], was synthesized via the hydrothermal method at a mild temperature (353 K). The CuII ion has a distorted octahedral coordination environment, with two N and two O atoms from the pyridine-2,3-dicarboxylate ligands in a common plane and with two water molecules in axial positions. Hydrogen bonds play an important role in the formation of the three-dimensional structure.

scholarly journals Crystal structure of 2-methyl-1H-imidazol-3-ium aquatrichlorido(oxalato-κ2O,O′)stannate(IV)

2015 ◽  
Vol 71 (5) ◽  
pp. 520-522 ◽  
Author(s):  
Mouhamadou Birame Diop ◽  
Libasse Diop ◽  
Laurent Plasseraud ◽  
Thierry Maris
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Free Oxygen ◽  
Coordination Environment ◽  
Dimensional Network ◽  
Oxalate Ligand ◽  
Distorted Octahedral ◽  
Distorted Octahedral Coordination Environment ◽  
Oxygen Atoms

The tin(IV) atom in the complex anion of the title salt, (C4H7N2)[Sn(C2O4)Cl3(H2O)], is in a distorted octahedral coordination environment defined by three chlorido ligands, an oxygen atom from a water molecule and two oxygen atoms from a chelating oxalate anion. The organic cation is linked through a bifurcated N—H...O hydrogen bond to the free oxygen atoms of the oxalate ligand of the complex [Sn(H2O)Cl3(C2O4)]−anion. Neighbouring stannate(IV) anions are linked through O—H...O hydrogen bonds involving the water molecule and the two non-coordinating oxalate oxygen atoms. In combination with additional N—H...Cl hydrogen bonds between cations and anions, a three-dimensional network is spanned.

scholarly journals Crystal structure of trichlorido(4′-ferrocenyl-2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)iridium(III) acetonitrile disolvate

2015 ◽  
Vol 71 (3) ◽  
pp. m69-m70 ◽  
Author(s):  
Bambar Davaasuren ◽  
Harihara Padhy ◽  
Alexander Rothenberger
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Ferrocenyl Group ◽  
Distorted Octahedral ◽  
Chloride Ligands ◽  
Solvent Molecules

In the title compound, [FeIr(C5H5)(C20H14N3)Cl3]·2CH3CN, the central IrIIIatom is sixfold coordinated by three chloride ligands and three terpyridine N atoms in a slightly distorted octahedral fashion. The terpyridine ligand is functionalized at the 4′-position with a ferrocenyl group, the latter being in an eclipsed conformation. In the crystal, molecules are stacked in rows parallel to [001], with the acetonitrile solvent molecules situated between the rows. An extensive network of intra- and intermolecular C—H...Cl interactions is present, stabilizing the three-dimensional structure.

scholarly journals Crystal structure of tetraaquabis(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN7)cobalt(II)

2017 ◽  
Vol 73 (9) ◽  
pp. 1302-1304 ◽  
Author(s):  
Hicham El Hamdani ◽  
Mohammed El Amane ◽  
Carine Duhayon
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Title Complex ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Intramolecular Hydrogen ◽  
Distorted Octahedral Coordination Environment

The title complex, [Co(C7H7N4O2)2(H2O)4], comprises mononuclear molecules consisting of a CoIIion, two deprotonated theophylline ligands (systematic name: 1,3-dimethyl-7H-purine-2,6-dione) and four coordinating water molecules. The CoIIatom lies on an inversion centre and has a slightly distorted octahedral coordination environment, with two N atoms of twotrans-oriented theophylline ligands and the O atoms of four water molecules. An intramolecular hydrogen bond stabilizes this conformation. A three-dimensional supramolecular network structure is formed by intermolecular O—H...O and O—H...N hydrogen bonds.

Structure and Fluorescence Properties of a Novel Supramolecular Zinc Complex

2008 ◽  
Vol 63 (12) ◽  
pp. 1357-1360 ◽  
Author(s):  
Gang Chen
Keyword(s):  
Hydrothermal Reaction ◽  
Three Dimensional ◽  
Free Ligand ◽  
Distorted Octahedral Geometry ◽  
Monoclinic Space Group ◽  
Ligand Complex ◽  
Complex Molecules ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral ◽  
Cell Dimensions

Hydrothermal reaction of Zn(NO3)2 · 6H2O and 2-hydroxypyridine-3-carboxylic acid afforded a novel supramolecular complex, [Zn(C6H4NO3)2(H2O)2] (1). The complex has been characterized by macroanalysis, IR spectra, and thermogravimetric and differential thermal analysis (TG/DTA). Single crystal X-ray analysis shows that complex 1 crystallizes in the monoclinic space group P21/c with the cell dimensions a = 7.534(6), b = 12.289(1), c = 7.534(6) Å, β = 100.51°, V = 685.85(1) Å3, and Z = 2. The six-coordinated Zn atom is in a severely distorted octahedral geometry. The complex molecules are assembled via strong O-H· · ·O and N-H· · ·O hydrogen bonding interactions into a three-dimensional supramolecular framework. Compared with the free ligand, complex 1 exhibits strong fluorescence in the solid state at room temperature.

scholarly journals Synthesis, Spectral, Structural and Thermal Characterization of Inorganic Crystal: Phenyl Trimethylammonium Tetrachlorocobaltate

2019 ◽  
Vol 31 (8) ◽  
pp. 1779-1784
Author(s):  
V. Mohanraj ◽  
R. Pavithra ◽  
M. Thenmozhi ◽  
R. Umarani
Keyword(s):  
Three Dimensional ◽  
Thermal Characterization ◽  
Dimensional Structure ◽  
X Ray Diffraction ◽  
Monoclinic Crystal ◽  
Evaporation Technique ◽  
Ft Ir ◽  
Thermal Stability Of ◽  
Ft Ir Spectroscopy

Phenyl trimethylammonium tetrachlorocobaltate, crystals were grown by slow evaporation technique. The crystal was bright, transparent. The three dimensional structure of the phenyl trimethylammonium tetrachlorocobaltate was obtained from single crystal X-ray diffraction studies. The molecule belongs to monoclinic crystal system with C2/c space group. The presence of functional groups and modes of vibrations were identified by FT-IR spectroscopy. 1H NMR spectroscopy was also used to characterise the compound and the thermal stability of the crystal was established by TGA/DT analysis. This work undergoes phase transition which makes the study interesting.

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