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Crystal structure of (perchlorato-?O)(1,4,7,10-tetra-aza-cyclo-dodecane-?⁴N)copper(II) perchlorate.

ABSTRACT: The crystal structure of the title salt, [Cu(ClO₄)(C₈H₂₀N₄)]ClO₄, is reported. The Cu^II ion exhibits a square-pyramidal geometry and is coordinated by the four N atoms of the neutral 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) ligand and an O atom from one perchlorate anion, with the second perchlorate ion hydrogen-bonded to one of the amine N atoms of the cyclen ligand. Additional N-H?O hydrogen bonds between the amine H atoms and the coordinating and non-coordinating perchlorate groups create a three-dimensional network structure. Crystals were grown from a concentrated methanol solution at ambient temperature, resulting in no co-crystallization of solvent.

SUBMITTER: Gray JL

PROVIDER: S-EPMC5209765 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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Crystal structure of (perchlorato-κO)(1,4,7,10-tetra-aza-cyclo-dodecane-κ4N)copper(II) perchlorate.

Gray Jessica L JL Gerlach Deidra L DL Papish Elizabeth T ET

Acta crystallographica. Section E, Crystallographic communications 20170101 Pt 1

The crystal structure of the title salt, [Cu(ClO4)(C8H20N4)]ClO4, is reported. The CuII ion exhibits a square-pyramidal geometry and is coordinated by the four N atoms of the neutral 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) ligand and an O atom from one perchlorate anion, with the second perchlorate ion hydrogen-bonded to one of the amine N atoms of the cyclen ligand. Additional N-H⋯O hydrogen bonds between the amine H atoms and ...[more]

PMID: 28083129

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Crystal structures of (1,4,7,10-tetra-aza-cyclo-dodecane-κ(4) N)bis-(tri-cyano-methanido-κN)nickel and (1,4,7,10-tetra-aza-cyclo-dodecane-κ(4) N)(tri-cyano-methanido-κN)copper tri-cyano-methanide.

Project description:The structures of two mononuclear transition-metal complexes with tri-cyano-methanide (tcm(-)) and 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) ligands, [Ni(C4N3)2(C8H20N4)], (I), and [Cu(C4N3)(C8H20N4)](C4N3), (II), are reported. In the neutral complex (I), the nickel cation is coordinated by one cyclen ligand and two monodentate N-bound tcm(-) anions in a distorted octa-hedral geometry. The tcm(-) ligands are mutually cis. The Cu(II) atom in (II) displays a distorted tetra-gonal-pyramidal geometry, with the four N-donor atoms of the cyclen ligand in the equatorial plane, and one tcm(-) anion bound through a single N atom in an axial site, forming a monocation. The second tcm(-) molecule acts as a counter-ion not directly coordinating to the copper cation. In both (I) and (II), extensive series of N-H⋯N and C-H⋯N hydrogen bonds generate three-dimensional network structures.

| S-EPMC4459349 | biostudies-literature

(1,4,7,10-Tetra-aza-cyclo-dodecane-?N,N,N,N)(tetra-oxidomolybdato-?O)copper(II) monohydrate.

Project description:In the title compound, [CuMoO(4)(C(8)H(20)N(4))]·H(2)O, the Cu(II) atom is coordinated by four N atoms of the 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) ligand and one O atom of the molybdate unit in a distorted square-pyramidal environment. The water mol-ecules are linked to the complex unit to form centrosymmetric dimers [R(4) (4)(12) and R(4) (4)(16)] and discrete D(3) (2)(9), D(3) (3)(11) and D(3) (3)(13) chains by O-H?O and N-H?O inter-actions. Additionally, the complex mol-ecules are linked into C(4) (4)(18) chain motifs by N-H?O inter-actions. As a result [(cyclen)CuMoO(4)] units and water molecules are linked to layers that are oriented parallel to the ac plane. The stacking of the layers in the b-axis direction is supported by weak C-H?O hydrogen bridges.

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Synthesis and crystal structure of (1,4,7,10-tetra-aza-cyclo-dodecane-κ4 N)(tetra-sulfido-κ2 S 1,S 4)manganese(II).

Project description:The title compound, [Mn(S4)(C8H20N4)], was accidentally obtained by the hydro-thermal reaction of Mn(ClO4)2·6H2O, cyclen (cyclen = 1,4,7,10-tetra-aza-cyclo-dodeca-ne) and Na3SbS4·9H2O in water at 413 K, indicating that polysulfide anions might represent inter-mediates in the synthesis of thio-metallate compounds using Na3SbS4·9H2O as a reactant. X-ray powder diffraction proves that the sample is slightly contaminated with NaSb(OH)6 and an unknown crystalline phase. The crystal investigated was twinned with a twofold rotation axis as the twin element, and therefore a twin refinement using data in HKLF-5 format was performed. The asymmetric unit of the title compound consists of one MnII cation, one [S4]2- anion and one cyclen ligand in general positions. The MnII cation is sixfold coordinated by two cis-S atoms of the [S4]2- anions, as well as four N atoms of the cyclen ligand within an irregular coordination. The complexes are linked via pairs of N-H⋯S hydrogen bonds into chains, which are further linked into layers by additional N-H⋯S hydrogen bonding. These layers are connected into a three-dimensional network by inter-molecular N-H⋯S and C-H⋯S hydrogen bonding. It is noted that only one similar complex with MnII is reported in the literature.

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Crystal structure of cis-di-chlorido-(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4N)chromium(III) (oxalato-κ2O1,O2)(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4N)chromium(III) bis(perchlorate) from synchrotron data.

Project description:In the asymmetric unit of the title compound, [CrCl2(C10H24N4)][Cr(C2O4)(C10H24N4)](ClO4)2 (C10H24N4 = 1,4,8,11-tetra-aza-cyclo-tetra-decane, cyclam; C2O4 = oxalate, ox), there are two independent halves of the [CrCl2(cyclam)]+ and [Cr(ox)(cyclam)]+ cations, and one perchlorate anion. In the complex cations, which are completed by application of twofold rotation symmetry, the CrIII ions are coordinated by the four N atoms of a cyclam ligand, and by two chloride ions or one oxalate bidentate ligand in a cis arrangement, displaying an overall distorted octa-hedral coordination environment. The Cr-N(cyclam) bond lengths are in the range of 2.075 (5) to 2.096 (4) Å while the Cr-Cl and Cr-O(ox) bond lengths are 2.3358 (14) and 1.956 (4) Å, respectively. Both cyclam moieties adopt the cis-V conformation. The slightly distorted tetra-hedral ClO4- anion remains outside the coordination sphere. The supra-molecular architecture includes N-H⋯O and N-H⋯Cl hydrogen bonding between cyclam NH donor groups, O atoms of the oxalate ligand or ClO4- anions and one Cl ligand as acceptors, leading to a three-dimensional network structure.

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Bis(nitrato-κO)(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N)zinc(II) methanol monosolvate.

Project description:The two ZnII atoms in the crystal structure of the title complex, [Zn(NO3)2(C10H24N4)]·CH3OH, have a distorted octa-hedral coordination sphere, defined by 1,4,8,11-tetra-aza-cyclo-tetra-decane (cyclam) N atoms in the equatorial plane and nitrate O atoms in the axial sites. The conformation of the cyclam is trans-III (R, R, S, S), which is typical for metal-cyclam complexes. Nitrate anions are involved in intra- and inter-molecular hydrogen bonding with the N-H groups of the ZnII-cyclam unit. Together with the methanol solvent mol-ecule, the hydrogen-bonding network connects the ZnII-cyclam units into ribbons running parallel to the a axis.

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Crystal structure of the BaII-based CoII-containing one-dimensional coordination polymer poly[[aqua{μ4-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(methylidene)]bis-(4-oxo-4H-pyran-3-olato)}-perchloratocobaltbarium] perchlorate].

Project description:The title compound, {[Ba{Co(H-2L1)}(ClO4)(H2O)]ClO4} n , L1 = 4,10-bis-[(3-hy-droxy-4-pyron-2-yl)meth-yl]-1,7-dimethyl-1,4,7,10-tetra-aza-cyclo-dodeca-ne, is a one-dimensional coordination polymer. The asymmetric unit consists of a {Ba[Co(H-2L1)](ClO4)(H2O)}+ cationic fragment and a non-coordinating ClO4- anion. In the neutral [Co(H-2L1)] moiety, the cobalt ion is hexa-coordinated in a trigonal-prismatic fashion by the surrounding N4O2 donor set. The Ba2+ ion is nine-coordinated and exhibits a distorted [BaO9] monocapped square-anti-prismatic geometry, the six oxygen atoms coming from three distinct [Co(H-2L1)] moieties, while the remaining three vertices are occupied by the oxygen atoms of a bidentate perchlorate anion and a water mol-ecule. A barium-μ2-oxygen motif develops along the a axis, connecting symmetry-related dinuclear BaII-CoII cationic fragments in a wave-like chain, forming a one-dimensional metal coordination polymer. Non-coordinating ClO4- anions are located in the space between the chains. Weak C-H⋯O hydrogen bonds involving both coordinating and non-coordinating perchlorate anions build the whole crystal architecture. To our knowledge, this is the first example of a macrocyclic ligand forming a BaII-based one-dimensional coordination polymer, containing CoII ions surrounded by a N4O2 donor set.

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

Project description: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.

| S-EPMC2983931 | biostudies-literature

(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

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

Crystal structure of bis-{μ2-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(meth-yl-ene)]bis-(4-oxo-4H-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