Rare-earths as catalytic centres in organo-inorganic polymeric frameworksElectronic supplementary information (ESI) available: selected bond angles and hydrogen interactions in 1, 2, 3; coordination environment of the two scandium atoms in 1; coordination modes of the three crystallographically independent carboxylate groups for 2 and 3. See http://www.rsc.org/suppdata/jm/b3/b314220e/

2004 ◽  
Vol 14 (17) ◽  
pp. 2683 ◽  
Author(s):  
Josefina Perles ◽  
Marta Iglesias ◽  
Caridad Ruiz-Valero ◽  
Natalia Snejko
Keyword(s):  
Rare Earths ◽  
Supplementary Information ◽  
Coordination Environment ◽  
Coordination Modes ◽  
Bond Angles ◽  
Carboxylate Groups

Synthesis and Crystal Structures of Three Carboxylate- Bridged Tetranuclear Copper(II) - Lanthanide(III) Complexes of Ph3P+CH2CH2CO2−

1999 ◽  
Vol 52 (10) ◽  
pp. 983 ◽  
Author(s):  
Yang-Yi Yang ◽  
Seik Weng Ng ◽  
Xiao-Ming Chen
Keyword(s):  
Oxygen Atom ◽  
Crystal Structures ◽  
Triclinic Space Group ◽  
Coordination Environment ◽  
Space Group ◽  
Bond Angles ◽  
Bond Lengths ◽  
Metal Atoms ◽  
Apical Site

Three tetranuclear copper(II)–lanthanide(III) complexes of triphenylphosphoniopropionate (Ph3P+CH2CH2CO2−,tppp), namely [Cu2Ln2(tppp)8(H2O)8](ClO4)10·2H 2 O [Ln = EuIII, NdIII or CeIII], were synthesized and characterized by crystallography. The EuIII complex crystallizes in the triclinic space group P1 – with a 16.249(7), b 17.185(11), c 17.807(11) Å, α 69.750(10), β 89.230(10), γ 84.070(10)˚, V 4639(5) Å3, Z 1. In the crystal structures, four tppp ligands bridge a pair of CuII and tetraaquo-EuIII atoms (Cu···Eu 3.527(2) Å) through their µ2-carboxylato ends to form a dinuclear subunit; two of these subunits are additionally linked by one of the CuII -bonded carboxylato oxygen ends, across a centre of inversion, to furnish a dimeric tetranuclear [Cu(tppp)4 Eu(H2O)4]2 species (Cu···Cu 3.323(2) Å). This CuII -bonded oxygen atom occupies the apical site of the square-pyramidal coordination environment of the CuII atom. The EuIII atom is eight-coordinated in a square-antiprismatic geometry. The NdIII and CeIII complexes are isomorphous to the EuIII complex, and only minor differences in bond lengths and bond angles involving the metal atoms are noted.

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(μ2-benzoato-κ2 O,O′)bis(benzoato-κO)bis(ethanol-κO)bis(μ3-hydroxido)hexakis(μ-pyrazolato-κ2 N,N′)hexacopper(II) ethanol disolvate

IUCrData ◽  
2019 ◽  
Vol 4 (9) ◽  
Author(s):  
Marisol Ledezma-Gairaud ◽  
Leslie W. Pineda
Keyword(s):  
Hydrogen Bonding ◽  
Solvent Molecule ◽  
The Other ◽  
Hydroxyl Group ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
Hydrogen Bonding Interactions ◽  
Carboxylate Groups ◽  
Square Planar ◽  
Supramolecular Arrangements

Trinuclear copper–pyrazolate entities are present in various Cu-based enzymes and nanojar supramolecular arrangements. The reaction of copper(II) chloride with pyrazole (pzH) and sodium benzoate (benzNa) assisted by microwave radiation afforded a neutral centrosymmetric hexanuclear copper(II) complex, [Cu6(C7H5O2)4(OH)2(C3H3N2)6(C2H5OH)2]·2C2H5OH. Half a molecule is present in the asymmetric unit that comprises a [Cu3(μ3-OH)(pz)3]2+ core with the copper(II) atoms arranged in an irregular triangle. The three copper(II) atoms are bridged by an O atom of the central hydroxyl group and by three bridging pyrazolate ligands on each of the sides. The carboxylate groups show a chelating mode to one and a bridging syn,syn mode to the other two CuII atoms. The coordination environment of one CuII atom is square-planar while it is distorted square-pyramidal for the other two. Two ethanol molecules are present in the asymmetric unit, one binding to one of the CuII atoms, one as a solvent molecule. In the crystal, stabilization arises from intermolecular O—H...O hydrogen-bonding interactions.

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 ofcatena-poly[[[diaquabis(2,4,6-trimethylbenzoato-κO)cobalt(II)]-μ-aqua-κ2O:O] dihydrate]

2017 ◽  
Vol 73 (5) ◽  
pp. 708-712 ◽  
Author(s):  
Tuncer Hökelek ◽  
Nurcan Akduran ◽  
Safiye Özkaya ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Water Molecules ◽  
Polymeric Compound ◽  
Coordination Environment ◽  
One Dimensional ◽  
Carboxylate Groups ◽  
Polymeric Chains ◽  
Title One

The asymmetric unit of the title one-dimensional polymeric compound, {[Co(C10H11O2)2(H2O)3]·2H2O}n, contains one CoIIcation situated on a centre of inversion, one-half of a coordinating water molecule, one 2,4,6-trimethylbenzoate (TMB) anion together with one coordinating and one non-coordinating water molecule; the TMB anion acts as a monodentate ligand. In the anion, the carboxylate group is twisted away from the attached benzene ring by 84.9 (2)°. The CoIIatom is coordinated by two TMB anions and two water molecules in the basal plane, while another water molecule bridges the CoIIatoms in the axial directions, forming polymeric chains running along [001]. The coordination environment for the CoIIcation is a slightly distorted octahedron. The coordinating and bridging water molecules link to the carboxylate groupsviaintra- and intermolecular O—H...O hydrogen bonds, enclosingS(6) ring motifs, while the coordinating, bridging and non-coordinating water molecules link to the carboxylate groups and the coordinating water molecules link to the non-coordinating water moleculesviaO—H...O hydrogen bonds, enclosingR22(8) andR33(8) ring motifs. Weak C—H...O and C—H...π interactions may further stabilize the crystal structure.

scholarly journals rac-cis,cis-Dicarbonyldichlorido{1-[2-(diphenylphosphanyl)benzyl]-3-mesitylimidazol-2-ylidene}ruthenium(II) dichloromethane monosolvate

2012 ◽  
Vol 68 (8) ◽  
pp. m1121-m1121 ◽  
Author(s):  
Gregory J. Domski ◽  
Sallie A. Hohenboken ◽  
Dale C. Swenson
Keyword(s):  
Title Compound ◽  
Transfer Hydrogenation ◽  
Octahedral Coordination ◽  
Catalytic Transfer Hydrogenation ◽  
Coordination Environment ◽  
Bond Angles ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Catalytic Transfer ◽  
Distorted Octahedral Coordination Environment

The RuIIatom in the title compound, [RuCl2(C31H29N2P)(CO)2]·CH2Cl2, exhibits a distorted octahedral coordination environment. The bond angles of thecissubstituents at the RuIIatom range from 82.72 (9) to 97.20 (3)°. This molecule is of interest in the field of catalytic transfer hydrogenation.

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