Browse
Submit Data
Databases
API
Help

Dataset Information

9 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of bis-{?2-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)meth-yl]-1,2,4-triazolato}bis-[aqua-nitrato-copper(II)] dihydrate.

ABSTRACT: The structure of the dinuclear title complex, [Cu2(C10H8N7)2(NO3)2(H2O)2]·2H2O, consists of centrosymmetric dimeric units with a copper-copper separation of 4.0408?(3)?Å. The Cu(II) ions in the dimer display a distorted octa-hedral coordination geometry and are bridged by two triazole rings, forming an approximately planar Cu2N4 core (r.m.s. deviation = 0.049?Å). In the crystal, O-H?O, O-H?N and C-H?O hydrogen bonds and ?-? inter-actions link the mol-ecules into a three-dimensional network.

SUBMITTER: Doroschuk R

PROVIDER: S-EPMC4910315 | biostudies-other | 2016 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of bis-{μ2-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)meth-yl]-1,2,4-triazolato}bis-[aqua-nitrato-copper(II)] dihydrate.

Doroschuk Roman R

Acta crystallographica. Section E, Crystallographic communications 20160311 Pt 4

The structure of the dinuclear title complex, [Cu2(C10H8N7)2(NO3)2(H2O)2]·2H2O, consists of centrosymmetric dimeric units with a copper-copper separation of 4.0408 (3) Å. The Cu(II) ions in the dimer display a distorted octa-hedral coordination geometry and are bridged by two triazole rings, forming an approximately planar Cu2N4 core (r.m.s. deviation = 0.049 Å). In the crystal, O-H⋯O, O-H⋯N and C-H⋯O hydrogen bonds and π-π inter-actions link the mol-ecules into a three-dimensional network. ...[more]

PMID: 27375870

Similar Datasets

Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-?N]copper(II) dihydrate.

Project description:In the title compound, [Cu(C(9)H(6)N(3)O(2))(2)(H(2)O)(4)]·2H(2)O, the Cu(II) atom lies on an inversion center and is six-coordinated by two N atoms from two 4-(1,2,4-triazol-4-yl)benzoate ligands and four water mol-ecules in a distorted octa-hedral geometry. In the crystal, inter-molecular O-H?O hydrogen bonds lead to a three-dimensional supra-molecular network. Intra-molecular O-H?N hydrogen bonds and ?-? inter-actions between the benzene rings and between the benzene and triazole rings [centroid-centroid distances = 3.657?(1) and 3.752?(1)?Å] are observed.

| S-EPMC3120514 | biostudies-other

[Aqua-bis-(nitrato-?O)copper(II)]-?-{bis-[5-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-yl]selenide}-[diaqua-(nitrato-?O)copper(II)] nitrate monohydrate.

Project description:In the title binuclear complex, [Cu2(NO3)3(C18H16N6Se)(H2O)3]NO3·H2O, the Cu(II) ions are penta-coordinated in a tetra-gonal-pyramidal geometry. In both cases, the equatorial planes are formed by a chelating pyrazole-pyridine group, a water mol-ecule and a nitrate O atom, whereas the apical positions are occupied by a water mol-ecule for one Cu(II) ion and a nitrate O atom for the other. The organic selenide ligand adopts a trans configuration with respect to the C-Se-C plane. Numerous inter-molecular O-H?O and N-H?O hydrogen bonds between the coordinating and lattice water mol-ecules, nitrate anions and pyrazole groups are observed. ?-? stacking inter-actions between the pyridine rings [averaged centroid-centroid distance = 3.652?(5)?Å] are also present. The lattice water molecule is equally disordered over two sets of sites.

| S-EPMC3588734 | biostudies-literature

1,4-Bis(4H-1,2,4-triazol-4-yl)benzene dihydrate.

Project description:The asymmetric unit of the title compound, C(10)H(8)N(6)·2H(2)O, comprises half the organic species, the mol-ecule being completed by inversion symmetry, and one water mol-ecule. The dihedral angle between the 1,2,4-triazole ring and the central benzene ring is 32.2?(2)°. The water mol-ecules form O-H?N hydrogen bonds with N-atom acceptors of the triazole rings. C-H?N hydrogen bonds are also observed, giving a three-dimensional framework.

| S-EPMC3414318 | biostudies-literature

2,6-Bis(4H-1,2,4-triazol-4-yl)pyridine dihydrate.

Project description:The asymmetric unit of the title compound, C(9)H(7)N(7)·2H(2)O, comprises three formula units. The dihedral angles between the triazole rings and the respective central pyridine rings are 4.87?(16)/1.39?(17), 6.46?(16)/7.61?(16) and 7.00?(16)/3.77?(17)°. The water mol-ecules form O-H?O hydrogen bonds between themselves and O-H?N hydrogen bonds with the N-atom acceptors of the triazole rings, producing a three-dimensional framework.

| S-EPMC3247355 | biostudies-literature

2,6-Bis(4H-1,2,4-triazol-4-yl)pyridine dihydrate.

Project description:In the asymmetric unit of the title compound, C(9)H(7)N(7)·2H(2)O, there are two formula units in which the two triazole rings of each of the organic component mol-ecules form dihedral angles of 7.0?(4)/6.9?(4) and 2.7?(4)/3.6?(4)° with the respective central pyridine rings. The four water mol-ecules of solvation form O-H?O hydrogen bonds among themselves and O-H?N bonds with the N-atom acceptors of the triazine rings, giving a three-dimensional framework structure.

| S-EPMC3151751 | biostudies-literature

Bis[3-(pyrazin-2-yl)-5-(pyridin-2-yl-?N)-1,2,4-triazol-1-ido-?N(1)]copper(II).

Project description:In the mononuclear title complex, [Cu(C(11)H(7)N(6))(2)], the Cu(II) atom lies on a crystallographic inversion centre and is coordinated by four N atoms from two bidentate chelate monoanionic 3-(pyrazin-2-yl)-5-(pyridin-2-yl-1,2,4-triazol-1-ido ligands, two from the triazolide rings [Cu-N = 1.969?(2)?Å] and two from the pyridine rings [Cu-N = 2.027?(2)?Å], giving a slightly distorted square-planar geometry.

| S-EPMC3344390 | biostudies-literature

Bis(nitrato-?O)tetra-kis-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one]copper(II).

Project description:In the title complex, [Cu(NO(3))(2)(C(11)H(11)N(3)O)(4)], the Cu(II) atom is situated on a centre of inversion and is coordinated by two O atoms from two nitrate anions and four N atoms from four monodentate 1-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one ligands in a distorted octa-hedral geometry. Weak inter-molecular C-H?O and C-H?N hydrogen bonds result in a supra-molecular layer parallel to (101). These layers are connected by ?-? inter-actions between the benzene rings [centroid-centroid distance = 3.891?(2)?Å].

| S-EPMC3201555 | biostudies-literature

Crystal structure of bis-[(5-amino-1H-1,2,4-triazol-3-yl-?N (4))acetato-?O]di-aqua-nickel(II) dihydrate.

Project description:The title compound, [Ni(C4H5N4O2)2(H2O)2]·2H2O, represents the first transition metal complex of the novel chelating triazole ligand, 2-(5-amino-1H-1,2,4-triazol-3-yl)acetic acid (ATAA), to be structurally characterized. In the mol-ecule of the title complex, the nickel(II) cation is located on an inversion centre and is coordinated by two water mol-ecules in axial positions and two O and two N atoms from two trans-oriented chelating anions of the deprotonated ATAA ligand, forming a slightly distorted octa-hedron. The trans angles of the octa-hedron are all 180° due to the inversion symmetry of the mol-ecule. The cis-angles are in the range 87.25?(8)-92.75?(8)°. The six-membered chelate ring adopts a slightly twisted boat conformation with puckering parameters Q = 0.542?(2)?Å, ? = 88.5?(2) and ? = 15.4?(3)°. The mol-ecular conformation is stabilized by intra-molecular N-H?O hydrogen bonds between the amino group and the chelating carboxyl-ate O atom of two trans-oriented ligands. In the crystal, the complex mol-ecules and lattice water mol-ecules are linked into a three-dimensional framework by an extensive network of N-H?O, O-H?O and O-H?N hydrogen bonds.

| S-EPMC4257300 | biostudies-literature

Bis(6-meth-oxy-2-{[tris-(hydroxy-meth-yl)-meth-yl]-imino-meth-yl}phenolato)-copper(II) dihydrate.

Project description:In the title compound, [Cu(C(12)H(16)NO(5))(2)]·2H(2)O, the Cu(II) ion adopts a trans-CuN(2)O(4) octa-hedral geometry arising from two N,O,O'-tridentate 6-meth-oxy-2-{[tris-(hydroxy-meth-yl)meth-yl]-imino-meth-yl}phenolate ligands. The Jahn-Teller distortion of the copper centre is unusally small. In the crystal structure, O-H?O hydrogen bonds, some of which are bifurcated, link the component species.

| S-EPMC2968260 | biostudies-literature

Di-?-adipato-??O¹:O?-bis-{aqua-[5,6-di-phenyl-3-(pyridin-2-yl)-1,2,4-triazine-?²N²,N³]copper(II)}.

Project description:In the centrosymmetric binuclear title complex, [Cu?(C?H?O?)?(C??H??N?)?(H?O)?] or [Cu?(PDPT)?(C?H?O?)?(H?O)?] (PDPT = 3-(2-pyrid-yl)-5,6-diphenyl-1,2,4-triazine, the Cu atom displays a distorted square-pyramidal coordination environment with the basal plane occupied by two PDPT N atoms and two O atoms from different adipate dianions while a water mol-ecule is located at the apical position. Of the two water H atoms, one participates in an intra-molecular hydrogen bond whereas the second participates in an inter-molecular hydrogen bond, which leads to the formation of a chain along [010].

| S-EPMC3393177 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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