Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(μ-1,4,7,10-Tetra-oxacyclo-dodeca-ne)bis-[(1,4,7,10-tetra-oxacyclo-dodeca-ne)lithium] bis-(perchlorate).

ABSTRACT: 12-Crown-4 ether (12C4) and LiClO(4) combine to form the ionic title compound, [Li(2)(C(8)H(16)O(4))(3)](ClO(4))(2), which is com-posed of discrete Li/12C4 cations and perchlorate anions. In the [Li(2)(12C4)(3)](2+) cation there are two peripheral 12C4 ligands, which each form four Li-O bonds with only one Li(+) atom. Additionally there is a central 12C4 in which diagonal O atoms form one Li-O bond each with both Li(+) atoms. Therefore each Li(+) atom is penta-coordinated in a distorted square-pyramidal geometry, forming four longer bonds to the O atoms on the peripheral 12C4 and one shorter bond to an O atom of the central 12C4. The cation occupies a crystallographic inversion centre located at the center of the ring of the central 12C4 ligand. The Li(+) atom lies above the cavity of the peripheral 12C4 by 0.815 (2) Å because it is too large to fit in the cavity.

SUBMITTER: Guzei IA

PROVIDER: S-EPMC2983931 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(1,4,7,10-Tetra-oxacyclo-dodeca-ne)(trideuteroacetonitrile)lithium perchlorate.

Project description:In the title compound, [Li(C(8)H(16)O(4))(CD(3)CN)]ClO(4), the Li atom is penta-coordinate. The O atoms of the 12-crown-4 ether form the basal plane, whereas the N atom of the trideutero-aceto-nitrile occupies the apical position. The Li(+) atom is displaced by 0.794?(6)?Å toward the apical position from the plane formed by the O atoms because the Li(+) atom is too large to fit in the cavity of the 12-crown-4 ether, resulting in a distorted square-pyramidal geometry about the Li(+) atom.

| S-EPMC2983791 | biostudies-literature

Poly[bis[3,10-bis(2-hydroxyethyl)-1,3,5,8,10,12-hexa-azacyclo-tetra-deca-ne]tetra-μ-cyanido-tetracyanidodicopper(II)molybdenum(IV)] tetra-hydrate].

Project description:In the title complex, {[Cu(2)Mo(CN)(8)(C(12)H(30)N(6)O(2))(2)]·4H(2)O}(n), the polyhedron around Mo has site symmetry with a distorted square-antiprismatic shape, while the Cu atom (2 symmetry) is in a distorted axially elongated octa-hedral coordination environment. The uncoordinated water molecule is disordered over three sites with occupancies of 0.445 (7), 0.340 (7) and 0.215 (7). Mo and Cu atoms acting as basic components are connected by an Mo-CN-Cu-NC-Mo- linkage to form a distorted diamond-like network. Additional hydrogen bonding between the N-H groups and the water molecules stabilizes this arrangement.

| S-EPMC2959912 | biostudies-literature

Di-?-azido-bis-(?-1,4,7,10,13,16-hexa-oxacyclo-octa-deca-ne)bis-(5,10,15,20-tetra-phenyl-porphyrinato)dicadmium-disodium.

Project description:The asymmetric unit of the title compound, [Cd2Na2(N3)2(C44H28N4)2(C12H24O6)2], consists of one half of the dimeric complex; the tetra-nuclear mol-ecule lies about an inversion centre. The Cd(II) atom is coordinated by the four pyrrole N atoms of the 5,10,15,20-tetra-phenyl-porphyrinate ligand and one N atom of the axial azide ligand in a square-pyramidal geometry. The azide group is also linked to the Na(I) atom, which is surrounded by one 18-crown-6 molecule and additionally bonded to a second 18-crown-6 molecule trans to the azide group. The porphyrin core exhibits a major doming distortion (?40%) and the crystal structure is stabilized by weak C-H?? inter-actions. The mol-ecular structure features weak intra-molecular hydrogen bonds: two O-H?O inter-actions within the 18-crown-6 mol-ecule and one C-H(18-crown-6)?N(azido) contact.

| S-EPMC3588796 | biostudies-other

Crystal structure of bis-{μ<sub>2</sub>-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(meth-yl-ene)]bis-(4-oxo-4<i>H</i>-pyran-3-olato)}dicobalt-calcium bis-(perchlorate) 1.36-hydrate.

Project description:The title compound, [CaCo2(C22H30N4O6)2](ClO4)2·1.36H2O or {Ca[Co(H-2L1)]2}·2ClO4·1.36H2O {where L1 is 4,10-bis-[(3-hy-droxy-4-pyron-2-yl)meth-yl]-1,7-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane}, is a trinuclear complex whose asymmetric unit comprises a quarter of the {Ca[Co(H-2L1)]2}2+ trinuclear complex, half of a perchlorate ion and 0.34-water mol-ecules. In the neutral [Co(H-2L1)] moiety, the cobalt ion is hexa-coordinated in a trigonal-prismatic fashion by the surrounding N4O2 donor set. A Ca2+ cation holds together two neutral [Co(H-2L1)] moieties and is octa-coordinated in a distorted trigonal-dodeca-hedral fashion by the surrounding O atoms belonging to the deprotonated oxide and carbonyl groups of two [Co(H-2L1)] units. The coordination of the CoII cation preorganizes L1 and an electron-rich area forms, which is able to host hard metal ions. The comparison between the present structure and the previously published ones suggests a high versatility of this ligand; indeed, hard metal ions with different nature and dimensions lead to complexes having different stoichiometry (mono- and dinuclear monomers and trinuclear dimers) or even a polymeric structure. The heterotrinuclear CoII-CaII-CoII complexes are connected in three dimensions via weak C-H⋯O hydrogen bonds, which are also responsible for the inter-actions with the perchlorate anions and the lattice water mol-ecules. The perchlorate anion is disordered about a twofold rotation axis and was refined giving the two positions a fixed occupancy factor of 0.5. The crystal studied was refined as a two-component inversion twin [BASF parameter = 0.14 (4)].

| S-EPMC5730261 | biostudies-literature

Di-μ-pivalato-κO,O':O';κO:O,O'-bis-[(methanol-κO)bis-(2,2,6,6-tetra-methylhepta-ne-3,5-dionato)praseo-dymium(III)].

Project description:In the centrosymmetric dimeric title compound, [Pr(2)(C(5)H(9)O(2))(2)(C(11)H(19)O(2))(4)(CH(3)OH)(2)], the two praseodymium(III) atoms are eight-coordinate and are bridged by O atoms from the two pivalate anions. Each Pr(III) ion is further coordinated by two chelating 2,2,6,6-tetra-methyl-3,5-hepta-nedionate (thd(-)) ligands and one methanol mol-ecule. The distance between the two Pr(III) ions is 4.273 (5) Å. Intra-molecular hydrogen bonds exists between the methanol hy-droxy group on one Pr(III) atom and a chelating O atom of a thd(-) ligand coordinated to the symmetry-related Pr(III) atom.

| S-EPMC3246944 | 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

Redetermination of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodeca-ne.

Project description:The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173?K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974 ?). J. Chem. Soc. Perkin Trans. 2, pp. 1136-1141]. The complete mol-ecule is generated by -42m symmetry, with one quarter of a mol-ecule [one N atom (site symmetry m), two C atoms (one with site symmetry m and the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional inter-actions beyond van der Waals contacts are apparent in the crystal structure.

| S-EPMC3998434 | biostudies-other

4,10-Diformyl-2,6,8,12-tetra-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.0.0]dodeca-ne.

Project description:The title compound TNDFIW, C(8)H(8)N(10)O(10), is a caged heterocycle substituted with four nitro and two formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while the other two formyl groups are attached to the two N atoms of the six-membered ring, which adopts a boat conformation. The compound has a cage structure which is constructed from one six-membered and two five-membered rings which are closed by a C-C bond, thus creating two seven-membered rings. There are a number of close intermolecular contacts [O?O = 2.827?(5), 2.853?(4) and 2.891?(5)?Å; O?N = 2.746?(2) and 2.895?(2)?Å] The calculated density of TNDFIW is 1.891?Mg?m(-3).

| S-EPMC2979879 | biostudies-other

Crystal structure of bis-[4'-(1,4,7,10-tetra-oxa-13- aza-cyclo-penta-decan-13-yl)-2,2':6',2''-terpyridine]-cobalt(III) tris-(perchlorate) methanol monosolvate monohydrate.

Project description:In the title compound, [Co(C25H30N4O4)2](ClO4)3·CH3OH·H2O, the metal atom is coordinated by two tridentate crown ether terpyridine ligands, forming a distorted CoN6 octa-hedron. The three pyridine rings in each crown-terpyridine ligand are approximately coplanar [maximum deviations = 0.088 (12) and 0.102 (15) Å] and the mean planes through the three pyridine rings are perpendicular to each other, making a dihedral angle of 89.95 (17)°. An intra-molecular C-H⋯π inter-action is observed between the two terpyridine ligands. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds, a π-π stacking inter-action [centroid-centroid distance = 3.923 (7) Å] and a C-H⋯π inter-action connect the complex cation, the perchlorate anions and the two types of solvent molecules, forming a three-dimensional network.

| S-EPMC4571376 | biostudies-literature

trans-Tetra-aqua-bis-[bis-(pyridin-3-yl)methanone-?N]manganese(II) bis-(perchlorate).

Project description:In the title complex, [Mn(C(11)H(8)N(2)O)(2)(H(2)O)(4)](ClO(4))(2), the Mn(2+) ion is located on an inversion center with the slightly distorted N(2)O(4) octa-hedral coordination sphere comprising N-atom donors from two monodentate trans-related bis-(pyridin-3-yl)methanone ligands and four water ligands. The two perchlorate anions are linked to the mononuclear complex mol-ecule through water O-H?O hydrogen bonds while inter-complex water O-H?N(pyridine) inter-actions form an infinite chain structure extending along the b axis. The perchlorate anions also function as inter-unit links through water O-H?O hydrogen bonds which, together with water O-H?O(carbon-yl) inter-actions, give a three-dimensional framework structure.

| S-EPMC3254301 | 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