Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Trans-{1,8-Bis[(S)-1-phenyl-eth-yl]-1,3,6,8,10,13-hexa-aza-cyclo-tetra-deca-ne}bis(thio-cyanato--?N)copper(II).

ABSTRACT: In the title thio-cyanate-coordinated aza-macrocyclic copper(II) complex, [Cu(NCS)(2)(C(24)H(38)N(6))], the Cu(II) atom is coordinated by the four secondary N atoms of the aza-macrocyclic ligand and by the two N atoms of the thio-cyanate ions in a tetra-gonally distorted octa-hedral geometry. The average equatorial Cu-N bond length is shorter than the average axial Cu-N bond length [2.010?(2) and 2.528?(4)?Å, respectively]. An N-H?N hydrogen-bonding inter-action between the secondary amine N atom and the adjacent thio-cyanate ion leads to a polymeric chain along the a axis.

SUBMITTER: Shin JW

PROVIDER: S-EPMC3007561 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

trans-{1,8-Bis[(S)-1-phenyl-eth-yl]-1,3,6,8,10,13-hexa-aza-cyclo-tetra-deca-ne}bis(thio-cyanato--κN)copper(II).

Shin Jong Won JW Rowthu Sankara Rao SR Ryoo Jae Jeong JJ Min Kil Sik KS

Acta crystallographica. Section E, Structure reports online 20100710 Pt 8

In the title thio-cyanate-coordinated aza-macrocyclic copper(II) complex, [Cu(NCS)(2)(C(24)H(38)N(6))], the Cu(II) atom is coordinated by the four secondary N atoms of the aza-macrocyclic ligand and by the two N atoms of the thio-cyanate ions in a tetra-gonally distorted octa-hedral geometry. The average equatorial Cu-N bond length is shorter than the average axial Cu-N bond length [2.010 (2) and 2.528 (4) Å, respectively]. An N-H⋯N hydrogen-bonding inter-action between the secondary amine N ato ...[more]

PMID: 21588155

Similar Datasets

trans-{1,8-Bis[(R)-?-methyl-benz-yl]-1,3,6,8,10,13-hexa-azacyclo-tetra-deca-ne}dithio-cyanato-nickel(II).

Project description:The title compound, [Ni(NCS)(2)(C(24)H(38)N(6))], is a thio-cyanate-coordinated aza-macrocyclic nickel(II) complex. There are two independent mol-ecules in the asymmetric unit and their bond lengths and angles are similar. Both Ni atoms have a tetra-gonally distorted octa-hedral geometry, in which the Ni(II) ion is coordinated by the four secondary N atoms of the aza-macrocyclic ligand and by two N atoms of the thio-cyanate ions. The average equatorial Ni-N bond lengths are shorter than the average axial Ni-N bond lengths [2.071?(1) and 2.115?(2)?Å, respectively]. N-H?S hydrogen-bonding inter-actions between a secondary amine N atom and the adjacent thio-cyanate ion leads to a polymeric chain along [100].

| S-EPMC2968297 | biostudies-literature

trans-(1,8-Dibenzyl-1,3,6,8,10,13-hexa-azacyclo-tetra-deca-ne)diisonicotinatonickel(II).

Project description:In the centrosymmetric title compound, [Ni(C(6)H(4)NO(2))(2)(C(22)H(34)N(6))], the Ni(II) ion is bonded to the four secondary N atoms of the macrocyclic ligand in a square-planar fashion and two carboxyl-ate O atoms of the isonicotinate ions in axial positions, resulting in a tetra-gonally distorted octa-hedron. An offset face-to-face π-π stacking inter-action [centroid-centroid distance = 3.674(4) Å] and N-H⋯N and N-H⋯O hydrogen-bonding inter-actions give rise to a one-dimensional supra-molecular structure in the solid state.

| S-EPMC2960468 | biostudies-literature

trans-Diazido-(1,8-dibenzyl-1,3,6,8,10,13-hexa-azacyclo-tetra-deca-ne)nickel(II).

Project description:In the centrosymmetric title compound, [Ni(N(3))(2)(C(22)H(34)N(6))], the Ni(II) ion is coordinated by the four secondary N atoms of the macrocyclic ligand in a square-planar fashion with two N atoms of the azide ions in axial positions, resulting in a tetra-gonally distorted octa-hedron. An N-H⋯N hydrogen-bonding inter-action between the secondary amine N atom of the macrocycle and an adjacent azide ion gives rise to a chain structure.

| S-EPMC2961652 | biostudies-literature

Crystal structure of trans-(1,8-dibutyl-1,3,6,8,10,13-hexa-aza-cyclo-tetra-decane-κ(4) N (3),N (6),N (10),N (13))bis-(thio-cyanato-κN)nickel(II) from synchrotron data.

Project description:The crystal structure of the title compound, [Ni(NCS)2(C16H38N6)], has been determined from synchrotron data. The asymmetric unit consists of two halves of the complex mol-ecules which have their Ni(II) atoms located on inversion centres. The Ni(II) ions show a tetra-gonally distorted octa-hedral coordination geometry, with four secondary amine N atoms of the aza-macrocyclic ligand in the equatorial plane and two N atoms of the thio-cyanate anions in the axial positions. The average equatorial Ni-N bond length [2.070 (5) Å] is shorter than the average axial Ni-N bond length [2.107 (18) Å]. Only half of the macrocyclic ligand N-H groups are involved in hydrogen bonding. The complex mol-ecules are connected via inter-molecular N-H⋯S hydrogen bonds into two symmetry-independent one-dimensional polymeric structures extending along the b-axis direction. One of the n-butyl substituents of the macrocycle exhibits conformational disorder with a refined occupancy ratio of 0.630:0.370.

| S-EPMC4518977 | biostudies-literature

5,5,7,12,12,14-Hexamethyl-1,8-bis-(4-nitro-benz-yl)-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne.

Project description:The asymmetric unit of the title compound, C30H46N6O4, contains one half-mol-ecule. The C(benzene)-C(CH2)-N-C(-Me) torsion angle is -79.89?(13)° suggesting a synclinal orientation of the nitro-benzene ring with respect to the macrocycle. The conformation of the macrocycle is stabilized by intra-molecular N-H?N hydrogen bonds.

| S-EPMC3914089 | biostudies-other

Bromido(1,4,7,10,13-penta-aza-cyclo-hexa-deca-ne)cobalt(III) dibromide dihydrate.

Project description:The title salt, [CoBr(C11H27N5)]Br2·2H2O, contains a complex cation with mirror symmetry and two Br(-) counter-anions that are likewise located on the mirror plane. The central Co(III) atom of the complex cation has one Br(-) ion in an axial position, one N atom of the penta-dentate macrocyclic ligand in the other axial position and four N atoms of the ligand in equatorial positions, defining a distorted octa-hedral coordination geometry. The macrocyclic ligand is coordinated to the Co(III) atom within a 5, 6, 5 arrangement of chelate rings in the equatorial plane of the four N atoms. Due to symmetry, the configuration of the chiral N atoms is 1RS, 4SR, 10RS, 13SR. In the crystal, N-H⋯Br, O-H⋯Br and N-H⋯O hydrogen bonds between the complex cation, anions and lattice water mol-ecules generate a three-dimensional network.

| S-EPMC3629467 | biostudies-literature

Crystal structures of two nickel(II) macrocyclic salts: (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-(perchlorate) monohydrate and (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) dibromide trihydrate.

Project description:The crystal structure of the Ni-14 macrocycle salt, (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-(perchlorate) hemihydrate, [Ni(C16H36N4)]2(ClO4)4·H2O, contains two different diasteriomeric macrocyclic cations in the asymmetric unit, one with two NH protons on each side of the cation (Ia), and the other with all four NH protons on the same side (Ib). The crystal structure of the bromide trihydrate salt of the same Ni-14 macrocyclic cation, namely (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) dibromide trihydrate, [Ni(C16H36N4)]Br2·3H2O (II), contains only the same diastereomer as Ib, with the four N-H bonds on the same side. The geometry around the Ni atom differs slightly between the two diastereomeric cations, as the mean Ni-N distance in Ia is 1.952 (2) Å, while that for Ib and II is 1.928 (2) Å. The hexa-methyl substitution in all three macrocyclic cations has the two dimethyl-substituted C atoms cis to one another, different from the trans 5,5,7,12,12,14-hexa-methyl Ni-14 cations found in all but one of the many published crystal structures of hexa-methyl Ni-14 macrocycles. In each of the two crystal structures, the anions, water mol-ecules, and N-H protons of the macrocyclic cations form extensive hydrogen-bonded zigzag chains propagating along [001] in I and [010] in II.

| S-EPMC6399696 | biostudies-literature

Crystal structure of [3,10-bis-(4-fluoro-pheneth-yl)-1,3,5,8,10,12-hexa-aza-cyclo-tetra-deca-ne]nickel(II) diperchlorate.

Project description:The square-planar nickel(II) title complex, [Ni(C24H36F2N6)](ClO4)2 or [NiL](ClO4)2 (L = 3,10-bis-(4-fluoro-pheneth-yl)-1,3,5,8,10,12-hexa-aza-cyclo-tetra-deca-ne) was synthesized by a one-pot reaction of template condensation and its X-ray crystal structure was determined. The nickel(II) ion lies close by a twofold axis and the complex displays whole-mol-ecule disorder. Ligand L, a hexa-aza-cyclo-tetra-decane ring having 4-fluoro-phenethyl side chains attached to uncoordinated nitro-gen atoms, adopts a trans III (R,R,S,S) configuration. The average Ni-N bond distance is 1.934 (9) Å, which is quite similar to those of other nickel(II) complexes with similar ligands. The nickel(II) ion is located 0.051 (7) Å above the least-squares plane through the four coordinated N atoms. The average C-N bond distance and C-N-C angle involving uncoordinated nitro-gen atoms are 1.425 (12) Å and 118.0 (9)°, respectively, indicating a significant contribution of sp 2 hybridization for these N atoms. The inter-molecular N-H⋯O, C-H⋯O/F hydrogen bonds of the complex form a network structure, which looks like a seamless floral lace pattern.

| S-EPMC7869553 | biostudies-literature

1,16-Diiodo-hexa-deca-ne.

Project description:The mol-ecular structure of the title compound, C(16)H(32)I(2), is centrosymmetric and the mol-ecular skeleton, including both terminal I atoms, has an all-trans conformation. The mol-ecules form layers of thickness a. These features are similar to those of the smectic C phase of liquid crystals.

| S-EPMC2960330 | biostudies-literature

Bis(μ-hexa-deca-noato-κO:O)bis-[(2,2'-bipyridine-κN,N')(hexa-deca-noato-κO)copper(II)] methanol disolvate.

Project description:The asymmetric unit of the title compound, [Cu(2)(C(16)H(31)O(2))(4)(C(10)H(8)N(2))(2)]·2CH(3)OH, contains one half-mol-ecule of the metal complex solvated by a methanol mol-ecule. In the complex, two of the metal atoms are doubly bridged by two monodentate bridging hexa-deca-noate ligands around a center of inversion. The square-pyramidal geometry around each Cu(II) ion is completed by a terminal hexa-deca-noate O atom and two N atoms from a 2,2'-bipyridine ligand. The alkyl chains of the carboxyl-ate ligands are arranged in a parallel manner with an all-trans conformation. In the crystal, a π-π inter-action formed by the bipyridine rings [centroid-centroid separation = 3.7723 (17) Å] and inter-molecular C-H⋯O hydrogen bonds link the complex mol-ecules into infinite chains along the b axis. An O-H⋯O interaction between the methanol solvate and one of the carboxylate O atoms is also observed.

| S-EPMC3089362 | 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