X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound containing a Schiff base

2012 ◽  
Vol 68 (11) ◽  
pp. m326-m328 ◽  
Author(s):  
Vratislav Langer ◽  
Pavol Mach ◽  
Dalma Gyepesová ◽  
Lucia Andrezálová ◽  
Mária Kohútová
Keyword(s):  
Hydrogen Bonding ◽  
Schiff Base ◽  
Three Dimensional ◽  
Open Shell ◽  
Dft Studies ◽  
Binuclear Copper ◽  
Centrosymmetric Dimer ◽  
X Ray ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral

In the structure oftrans-bis(ethanol-κO)tetrakis(1H-imidazole-κN3)copper(II) bis[μ-N-(2-oxidobenzylidene)-D,L-glutamato]-κ4O1,N,O2′:O2′;κ4O2′:O1,N,O2′-bis[(1H-imidazole-κN3)cuprate(II)], [Cu(C3H4N2)4(C2H6O)2][Cu2(C15H14N3O5)2], both ions are located on centres of inversion. The cation is mononuclear, showing a distorted octahedral coordination, while the anion is a binuclear centrosymmetric dimer with a square-pyramidal copper(II) coordination. An extensive three-dimensional hydrogen-bonding network is formed between the ions. According to B3LYP/6–31G* calculations, the two equivalent components of the anion are in doublet states (spin density located mostly on CuIIions) and are coupled as a triplet, with only marginal preference over an open-shell singlet.

scholarly journals Crystal structure offac-trichlorido[tris(pyridin-2-yl-N)amine]chromium(III)

2015 ◽  
Vol 71 (1) ◽  
pp. 73-75 ◽  
Author(s):  
Yukiko Yamaguchi-Terasaki ◽  
Takashi Fujihara ◽  
Akira Nagasawa ◽  
Sumio Kaizaki
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Mirror Plane ◽  
Neutral Complex ◽  
Distorted Octahedral Coordination ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Distorted Octahedral

In the neutral complex molecule of the title compound,fac-[CrCl3(tpa)] [tpa is tris(pyridin-2-yl)amine; C15H12N4], the CrIIIion is bonded to three N atoms that are constrained to afacialarrangement by the tpa ligand and by three chloride ligands, leading to a distorted octahedral coordination sphere. The average Cr—N and Cr—Cl bond lengths are 2.086 (5) and 2.296 (4) Å, respectively. The complex molecule is located on a mirror plane. In the crystal, a combination of C—H...N and C—H...Cl hydrogen-bonding interactions connect the molecules into a three-dimensional network.

Poly[[μ-(1-azaniumylethane-1,1-diyl)bis(hydrogen phosphonato)]sodium]: a powder X-ray diffraction study

2013 ◽  
Vol 69 (8) ◽  
pp. 815-818 ◽  
Author(s):  
Mwaffak Rukiah ◽  
Thaer Assaad
Keyword(s):  
Hydrogen Bonding ◽  
Rietveld Method ◽  
Three Dimensional ◽  
Coordination Geometry ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dimensional Network ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral

The title two-dimensional coordination polymer, [Na(C2H8NO6P2)]n, was characterized using powder X-ray diffraction data and its structure refined using the Rietveld method. The asymmetric unit contains one Na+cation and one (1-azaniumylethane-1,1-diyl)bis(hydrogen phosphonate) anion. The central Na+cation exhibits distorted octahedral coordination geometry involving two deprotonated O atoms, two hydroxy O atoms and two double-bonded O atoms of the bisphosphonate anion. Pairs of sodium-centred octahedra share edges and the pairs are in turn connected to each other by the biphosphonate anion to form a two-dimensional network parallel to the (001) plane. The polymeric layers are connected by strong O—H...O hydrogen bonding between the hydroxy group and one of the free O atoms of the bisphosphonate anion to generate a three-dimensional network. Further stabilization of the crystal structure is achived by N—H...O and O—H...O hydrogen bonding.<!?tpb=18.7pt>

scholarly journals cis-Bromidobis(1,2-diaminoethane-κ2 N,N′)(ethylamine-κN)cobalt(III) dibromide

IUCrData ◽  
2018 ◽  
Vol 3 (6) ◽  
Author(s):  
S. Manimaran ◽  
M. Manjunathan ◽  
E. Govindan ◽  
K. Sambathkumar ◽  
K. Anbalagan
Keyword(s):  
Hydrogen Bonds ◽  
Complex Cation ◽  
Three Dimensional ◽  
Title Complex ◽  
Coordination Environment ◽  
X Ray ◽  
Distorted Octahedral Coordination ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Distorted Octahedral Coordination Environment

In the title complex, [CoBr(C2H7N)(C2H8N2)2]Br2, the CoIII centre has a distorted octahedral coordination environment, and is surrounded by four N atoms in the equatorial plane, with an additional N atom and the Br atom occupying the axial positions. The complex is isostructural with the Cl compound for which the X-ray structure has also been reported [Anbalagan, Mahalakshmi & Ganeshraja (2011). J. Mol. Struct. 1005, 45–52]. In the crystal, the complex cation and the two counter-anions are linked via N—H...Br hydrogen bonds, forming a three-dimensional network.

scholarly journals Crystal structure of bis(acetato-κO)bis(pyridine-2-carboxamide oxime-κ2N,N′)cadmium ethanol disolvate

2014 ◽  
Vol 70 (9) ◽  
pp. 142-144 ◽  
Author(s):  
Jiyong Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Mononuclear Complex ◽  
Complex Molecules ◽  
Distorted Octahedral Coordination ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral ◽  
Solvent Molecules

In the title compound, [Cd(CH3COO)2(C6H7N3O)2]·2C2H5OH, the CdIIatom, which lies on a twofold rotation axis, is coordinated by two monodentate acetate groups and twoN,N′-chelating pyridine-2-carboxamide oxime ligands, leading to a distorted octahedral coordination sphere. The mononuclear complex molecules are assembled into chains along thec-axis directionviaN—H...O hydrogen-bonding interactions. These chains are further assembled by O—H...O hydrogen bonds involving the ethanol solvent molecules into a three-dimensional supramolecular structure.

scholarly journals Crystal structure offac-aquatricarbonyl[(S)-valinato-κ2N,O]rhenium(I)

2016 ◽  
Vol 72 (4) ◽  
pp. 590-592
Author(s):  
Kseniia O. Piletska ◽  
Kostiantyn V. Domasevitch ◽  
Alexander V. Shtemenko
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Carbonyl Ligands ◽  
Distorted Octahedral Coordination ◽  
Bonding System ◽  
Distorted Octahedral ◽  
Hydrogen Bonding System

In the molecule of the title compound, [Re(C5H10NO2)(CO)3(H2O)], the ReIatom adopts a distorted octahedral coordination sphere defined by one aqua and three carbonyl ligands as well as one amino N and one carboxylate O atom of the chelating valinate anion. The carbonyl ligands are arranged in afac-configuration around the ReIion. In the crystal, an intricate hydrogen-bonding system under participation of two O—H, two N—H and one C—H donor groups and the carboxylate and carbonyl O atoms as acceptor groups contribute to the formation of a three-dimensional supramolecular network.

[Tris(2-aminoethyl)amine-κ3 N,N′,N′′,N′′′](L-tyrosinato-κ2 N,O)nickel(II) iodide dihydrate

2006 ◽  
Vol 62 (7) ◽  
pp. m1668-m1670 ◽  
Author(s):  
Yamei Pei ◽  
Li Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Three Dimensional ◽  
Octahedral Coordination ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Distorted Octahedral Coordination Environment

In the title compound, [Ni(C9H10NO3)(C6H18N4)]I·2H2O, the NiII atom is in a slightly distorted octahedral coordination environment. In the crystal structure, extensive hydrogen bonding links molecules into a three-dimensional network.

Poly[diaqua[μ4-4-(isonicotinamido)phthalato]nickel(II)] displaying ansratopology

2013 ◽  
Vol 69 (10) ◽  
pp. 1124-1127
Author(s):  
Man-Sheng Chen ◽  
Jin-Sheng Xu ◽  
Yi-Fang Deng ◽  
Chun-Hua Zhang
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Coordination Geometry ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral ◽  
Coordinated Water

In the title compound, [Ni(C14H8N2O5)(H2O)2]n, the NiIIcation is six-coordinate with a slightly distorted octahedral coordination geometry and the 4-(isonicotinamido)phthalate ligand links the NiIIcentres into a three-dimensional structure withsratopology. The structure is also stabilized by N—H...O hydrogen bonding between the uncoordinated amide groups of the ligand and extensive O—H...O hydrogen bonding between the two coordinated water molecules. The magnetic and thermal stability properties of the title compound are also discussed.

scholarly journals Crystal structure ofcatena-poly[[diaquabis(4-formylbenzoato-κO1)cobalt(II)]-μ-pyrazine-κ2N:N′]

2015 ◽  
Vol 71 (4) ◽  
pp. 339-341 ◽  
Author(s):  
Gülçin Şefiye Aşkın ◽  
Fatih Çelik ◽  
Nefise Dilek ◽  
Hacali Necefoğlu ◽  
Tuncer Hökelek
Keyword(s):  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Water Molecules ◽  
Carboxylate Group ◽  
Polymeric Compound ◽  
Distorted Octahedral Coordination ◽  
Linear Chains ◽  
Dimensional Network ◽  
Distorted Octahedral

In the title polymeric compound, [Co(C8H5O3)2(C4H4N2)(H2O)2]n, the CoIIatom is located on a twofold rotation axis and has a slightly distorted octahedral coordination sphere. In the equatorial plane, it is coordinated by two carboxylate O atoms of two symmetry-related monodentate formylbenzoate anions and by two N atoms of two bridging pyrazine ligands. The latter are bisected by the twofold rotation axis. The axial positions are occupied by two O atoms of the coordinating water molecules. In the formylbenzoate anion, the carboxylate group is twisted away from the attached benzene ring by 7.50 (8)°, while the benzene and pyrazine rings are oriented at a dihedral angle of 64.90 (4)°. The pyrazine ligands bridge the CoIIcations, forming linear chains running along theb-axis direction. Strong intramolecular O—H...O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, weak O—Hwater...Owaterhydrogen bonds link adjacent chains into layers parallel to thebcplane. The layers are linkedviaC—Hpyrazine...Oformylhydrogen bonds, forming a three-dimensional network. There are also weak C—H...π interactions present.

The Crystal Structure of KIO3.HIO3

1971 ◽  
Vol 49 (3) ◽  
pp. 468-476 ◽  
Author(s):  
Lilian Y. Y. Chan ◽  
F. W. B. Einstein
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Monoclinic Space Group ◽  
X Ray ◽  
R Factor ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
Potassium Hydrogen ◽  
A Cell ◽  
Least Squares Techniques

The crystal structure of potassium hydrogen di-iodate (bi-iodate) KIO3.HIO3 was determined from three dimensional X-ray data collected by counter methods. The structure was refined by full-matrix least-squares techniques to a conventional R factor of 5.0 % for the 1392 observed reflexions. The salt crystallizes in the monoclinic space group P21/c with eight formula units in a cell of dimension a = 7.028(1) Å, b = 8.203(1) Å, c = 21.841(3) Å, β = 98.03(1)°.The iodate units are all basically pyramidal; weak interionic I—O contacts complete a very distorted octahedral environment around three iodine atoms. There is a capped octahedral (7-coordinate) environment around the remaining iodine atom. The I—O bonds are in the range 1.75–1.82 Å and the I—OH bonds are 1.91 and 1.95 Å, variations in length can be correlated with differences in the degree of involvement in (a) hydrogen bonding and (b) interaction with adjacent iodine atoms.

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