Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structures of two dimeric nickel di-phenyl-acetate com-plexes.

ABSTRACT: In the crystal structures of the title com-pounds, namely ?-aqua-?2 O:O-di-?-di-phenyl-acetato-?4 O:O'-bis-[(di-phenyl-acetato-?O)bis-(pyridine-?N)nickel(II)], [Ni2(C14H11O2)4(C5H5N)4(H2O)] (1) and ?-aqua-?2 O:O-di-?-di-phenyl-acetato-?4 O:O'-bis-[(2,2'-bi-pyridine-?2 N,N')(di-phenyl-acetato-?O)nickel(II)]-aceto-nitrile-di-phenyl-acetic acid (1/2.5/1), [Ni2(C14H11O2)4(C10H8N2)2(H2O)]·2.5CH3CN·C14H12O2 (2), the com-plex units are stabilized by a variety of intra- and inter-molecular hydrogen bonds, as well as C-H?? and ?-? contacts between the aromatic systems of the pyridine, dipyridyl and di-phenyl-acetate ligands. Despite the fact that the di-phenyl-acetate ligand is sterically bulky, this does not inter-fere with the formation of the described aqua-bridged dimeric core, even with a 2,2'-bi-pyridine ligand, which has a strong chelating effect.

SUBMITTER: Nikiforov AA

PROVIDER: S-EPMC6829704 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structures of two dimeric nickel di-phenyl-acetate com-plexes.

Nikiforov A A AA Blinou D O DO Dubrov E N EN Panina N S NS Ponyaev A I AI Gurzhiy V V VV Eremin A V AV Fischer A I AI

Acta crystallographica. Section E, Crystallographic communications 20191029 Pt 11

In the crystal structures of the title com-pounds, namely μ-aqua-κ2 O:O-di-μ-di-phenyl-acetato-κ4 O:O'-bis-[(di-phenyl-acetato-κO)bis-(pyridine-κN)nickel(II)], [Ni2(C14H11O2)4(C5H5N)4(H2O)] (1) and μ-aqua-κ2 O:O-di-μ-di-phenyl-acetato-κ4 O:O'-bis-[(2,2'-bi-pyridine-κ2 ...[more]

PMID: 31709106

Similar Datasets

Crystal structures of 2,5-di-azido-1,4-phenyl-ene di-acetate and 2,5-di-azido-1,4-phenyl-ene dibutyrate.

Project description:The asymmetric units of the title compounds, C10H8N6O4, (I), and C14H16N6O4, (II), each contain half of the respective mol-ecule which is completed by inversion symmetry. The two molecules differ in the ester moiety (acetate versus butyrate) and the crystal symmetry is different, i.e. triclinic for (I) and monoclinic for (II). The di-azido-phenyl-ene moieties are essentially planar [maximum deviation of 0.0216?(7)?Å for (I) and 0.0330?(14)?Å for (II)], and the ester functionalities are almost perpendicular to these planes, making dihedral angles of 79.93?(3)° for (I) and 79.42?(6)° for (II). In the crystals of both (I) and (II), there are no significant inter-molecular inter-actions present.

| S-EPMC4120540 | biostudies-literature

The crystal structures of benzyl-ammonium phenyl-acetate and its hydrate.

Project description:The title compounds benzyl-ammonium phenyl-acetate, C7H10N+·C8H7O2 - (1), and its monohydrate, C7H10N+·C8H7O2 -·H2O (2), can be obtained by evaporating methano-lic solutions containing equimolar amounts of benzyl-amine and phenyl-acetic acid in the absence and presence of water, respectively. N-H?O hydrogen bonds in the crystal structure of 1 lead to the formation of hydro-philic channels running along the b-axis direction. The hydrogen-bonding system is best described by fused R 3 4(10) ring patterns, often observed in ammonium carboxyl-ate salts. In 2, the presence of the crystal water leads to the formation of a two-dimensional hydrogen-bonding network. The benzyl moieties in 1 and 2 form hydro-phobic layers in the crystal structures with the aromatic rings adopting edge-to-face arrangements.

| S-EPMC6362638 | biostudies-literature

Crystal structures of methyl 3,5-di-methyl-benzoate, 3,5-bis-(bromo-meth-yl)phenyl acetate and 5-hy-droxy-benzene-1,3-dicarbaldehyde.

Project description:The crystal structures of the title compounds, methyl 3,5-di-methyl-benzoate (C10H12O2; 1), 3,5-bis-(bromo-meth-yl)phenyl acetate (C10H10Br2O2; 2) and 5-hy-droxy-benzene-1,3-dicarbaldehyde (C8H6O3; 3) were determined by single-crystal X-ray analysis. The crystals of 1 are composed of strands of C-H⋯O=C bonded mol-ecules, which are further arranged into layers. As a result of the presence of two bromo-methyl substituents in compound 2, mol-ecular dimers formed by crystallographically non-equivalent mol-ecules are connected to structurally different two-dimensional aggregates in which the bromine atoms participate in Br⋯Br bonds of type I and type II. In the case of compound 3, which possesses three donor/acceptor substituents, the mol-ecular association in the crystal creates a close three-dimensional network comprising Car-yl-H⋯Ohy-droxy, Cform-yl-H⋯Oform-yl and O-H⋯Oform-yl bonds.

| S-EPMC9260362 | biostudies-literature

Crystal structures of three lead(II) acetate-bridged di-amino-benzene coordination polymers.

Project description:Poly[tris-(acetato-?(2) O,O')(?2-acetato-?(3) O,O':O)tetra-kis-(?3-acetato-?(4) O,O':O:O')bis-(benzene-1,2-di-amine-?N)tetra-lead(II)], [Pb4(CH3COO)8(C6H8N2)2] n , (I), poly[(acetato-?(2) O,O')(?3-acetato-?(4) O,O':O:O')(4-chloro-benzene-1,2-diamine-?N)lead(II)], [Pb(CH3COO)2(C6H7ClN2)] n , (II), and poly[(?(2) O,O')(?3-acetato-?(4) O,O':O:O')(3,4-di-amino-benzo-nitrile-?N)lead(II)], [Pb(CH3COO)2(C7H7N3)] n , (III), have polymeric structures in which monomeric units are joined by bridging acetate ligands. All of the Pb(II) ions exhibit hemidirected coordination. The repeating unit in (I) is composed of four Pb(II) ions having O6, O6N, O7 and O6N coordination spheres, respectively, where N represents a monodentate benzene-1,2-di-amine ligand and O acetate O atoms. Chains along [010] are joined by bridging acetate ligands to form planes parallel to (10-1). (II) and (III) are isotypic and have one Pb(II) ion in the asymmetric unit that has an O6N coordination sphere. Pb2O2 units result from a symmetry-imposed inversion center. Polymeric chains parallel to [100] exhibit hydrogen bonding between the amine and acetate ligands. In (III), additional hydrogen bonds between cyano groups and non-coordinating amines join the chains by forming R 2 (2)(14) rings.

| S-EPMC4257386 | biostudies-literature

5-Cyano-1,3-phenyl-ene di-acetate.

Project description:In the title mol-ecule, C11H9NO4, the two acet-oxy groups are twisted from the plane of the benzene ring by 67.89?(4) and 53.30?(5)°. Both carbonyl groups are on the same side of the aromatic ring. In the crystal, weak C-H?O hydrogen bonds link mol-ecules into layers parallel to the ac plane. The crystal packing exhibits ?-? inter-actions between the aromatic rings, indicated by a short inter-centroid distance of 3.767?(3)?Å.

| S-EPMC4051073 | biostudies-literature

Crystal structures of two nickel compounds comprising neutral NiII hydrazone complexes and di-carb-oxy-lic acids.

Project description:Two isostructural NiII compounds, bis-{N-[1-(pyridin-2-yl-κN)eth-ylidene]pyridine-4-carbohydrazonato-κ2N',O}nickel(II)-2,5-di-chloro-terephthalic acid (1/1), [Ni(C13H11N4O)2](C8H4Cl2O4), and bis-{N-[1-(pyridin-2-yl-κN)eth-ylidene]pyridine-4-carbohydrazonato-κ2N',O}nickel(II)-2,5-di-bromo-terephthalic acid (1/1), [Ni(C13H11N4O)2](C8H4Br2O4), were synthesized and their crystal structures determined. The pair of N,N',O-tridentate N-[1-(pyridin-2-yl-κN)eth-yl]pyridine-4-carbohydrazonate L ligands result in a cis-NiO2N4 octa-hedral coordination sphere for the metal ions. The asymmetric units consist of two half-mol-ecules of the di-carb-oxy-lic acids, which are completed by crystallographic inversion symmetry. In the respective crystals, the 2,5-di-chloro-terephthalic acid (H2Cl2TPA, 1-Cl) mol-ecules form zigzag hydrogen-bonded chains with the [Ni(L)2] mol-ecules, with the hydrogen-bond distances in 1-Br slightly longer than those in 1-Cl. The packing is consolidated by aromatic π-π stacking between the di-carb-oxy-lic acid mol-ecules and terminal pyridine rings in [Ni(L)2] and short halogen-halogen inter-actions are also observed. The qualitative prediction of the H-atom position from the C-N-C angles of the terminal pyridine rings in L and the C-O distances in the carboxyl groups show that 1-Cl and 1-Br are co-crystals rather than salts.

| S-EPMC5290543 | biostudies-literature

Crystal structures of two solvates of (18-crown-6)potassium acetate.

Project description:The crystal and mol-ecular strutures of two solvated forms of [K(18c6)]OAc (18c6 = 18-crown-6 = 1,4,7,10,13,16-hexa-oxa-cyclo-octa-decane and OAc = acetate) were determined by single-crystal X-ray diffraction, namely (acetato-?2O,O')(1,4,7,10,13,16-hexa-oxa-cyclo-octa-decane-?6O)potassium dihydrate, [K(CH3COO)(C12H24O6)]·2H2O (1) and (acetato-?2O,O')aqua-(1,4,7,10,13,16-hexa-oxa-cyclo-octa-decane-?6O)potassium acetic acid monosolvate [K(CH3COO)(C12H24O6)(H2O)]·CH3COOH (2). In both compounds, the acetate anion is bonded to the potassium ion in a chelating fashion and the metal atom is consequently slightly displaced from the O6 plane of the crown ether. In the crystals, O-H?O hydrogen bonds lead to a polymeric ladder structure in the dihydrate 1, while the acetic acid hydrate 2 features inversion dimers.

| S-EPMC5137602 | biostudies-literature

Crystal structures of 4-chloro-phenyl N-(3,5-di-nitro-phen-yl)carbamate and phenyl N-(3,5-di-nitro-phen-yl)carbamate.

Project description:The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C-N-C-O torsion angle of -170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010]. In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains. The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

| S-EPMC4518992 | biostudies-literature

Crystal structures of 2,6-di-bromo-4-methyl-benzo-nitrile and 2,6-di-bromo-4-methyl-phenyl isocyanide.

Project description:In the title crystals, C8H5Br2N, which are isomorphous, the steric bulk of the methyl group causes neighboring mol-ecules to become mutually inclined. This prevents the formation of planar or nearly planar sheets, which were observed in the tri-chloro and tri-bromo analogs. Instead of CN/NC?Br contacts, tetra-meric Br?Br contacts are observed. These contacts form tetra-gonally puckered sheets parallel to (001). The CN/NC and methyl groups are grouped at the peaks and troughs. Both mol-ecules lie across crystallographic mirror planes; thus, the methyl H atoms are disordered over two sets of sites with equal occupancy. The title nitrile is a redetermination. The refinement converged at R[F2 > 2?(F2)] = 0.020, whereas the original determination [Gleason & Britton, (1976 ?). Cryst. Struct. Commun.5, 229-232] had R = 0.112.

| S-EPMC5730251 | biostudies-literature

Crystal structures of two solvated 2-aryl-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-ones.

Project description:The synthesis and crystal structures of 2-(4-fluoro-phen-yl)-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-one toluene hemisolvate (1), C19H13FN2OS·0.5C7H8, and 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-one iso-propanol 0.25-solvate 0.0625-hydrate (2), C19H13N3O3S·0.25C3H7O·0.0625H2O, are reported. Both are racemic mixtures (centrosymmetric crystal structures) of the individual com-pounds and incorporate solvent mol-ecules in their structures. Compound 2 has four thia-zine mol-ecules in the asymmetric unit. All the thia-zine rings in this study show an envelope pucker, with the C atom bearing the substituted phenyl ring displaced from the other atoms. The phenyl and aryl rings in each of the mol-ecules are roughly orthogonal to each other, with dihedral angles of about 75°. The extended structures of 1 and 2 are consolidated by C-H⋯O and C-H⋯N(π), as well as T-type (C-H⋯π) inter-actions. Parallel aromatic ring inter-actions (π-π stacking) are observed only in 2.

| S-EPMC6829726 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data