Crystal structure and Hirshfeld surface analysis of poly[[bis-[μ-,'-(1,3,5-oxadiazinane-3,5-di-yl)bis(carbamoyl-methano-ato)]nickel(II)tetra-potassium] 4.8-hydrate].

The title compound, {[KNi(CHNO)]·4.8HO} , was obtained as a result of a template reaction between oxalohydrazide-hydroxamic acid, formaldehyde and nickel(II) nitrate followed by partial hydrolysis of the formed inter-mediate. The two independent [Ni(CHNO)] complex anions exhibit pseudo- symmetry and consist of an almost planar metal-containing fragment and a 1,3,5-oxadiazinane ring with a chair conformation disposed nearly perpendicularly with respect to the former.

Crystal structure and Hirshfeld surface analysis of one-dimensional copper(II) coordination polymer incorporating succinate and tetra-methyl-ethylene-diamine ligands.

The reaction of copper nitrate with succinic acid (succH) and ,,','-tetra-methyl-ethylenedi-amine (TMEDA) in basic solution produces the complex -poly[[[(,,','-tetra-methyl-ethylenedi-amine-κ ,')copper(II)]-μ-succinato-κ : ] tetra-hydrate], {[Cu(CHO)(CHN)]·4HO} or {[Cu(succ)(tmeda)]·4HO} . Each carboxyl-ate group of the succinate ligand coordinates to a Cu atom in a monodentate fashion, giving rise to a distorted square-planar geometry. The succinate ligands bridge the Cu centres, forming one-dimensional polymeric chains.

Crystal structure of poly[(μ-4-amino-1,2,5-oxa-diazole-3-hydroxamato)thallium(I)].

The title compound represents the thallium(I) salt of a substituted 1,2,5-oxa-diazole, [Tl(CHNO)] , with amino- and hydroxamate groups in the 4- and 3- positions of the oxa-diazole ring, respectively. In the crystal, the deprotonated hydroxamate group represents an inter-mediate between the keto/enol tautomers and forms a five-membered chelate ring with the thallium(I) cation. The coordination sphere of the cation is augmented to a distorted disphenoid by two monodentately binding O atoms from two adjacent anions, leading to the formation of zigzag chains extending parallel to the axis.

Crystal structure, DFT and MEP study of ()-2-{[(3-chloro-phen-yl)imino]-meth-yl}-6-methyl-phenol.

In the crystal structure of the title compound, CHClNO, the mol-ecules are linked through C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming chains parallel to the [010] direction. π-π inter-actions and intra-molecular hydrogen bonds are also observed. The mol-ecular geometry of the title compound in the ground state has been calculated using density functional theory at the B3LYP level with the 6-311++G(2,2) basis set.

Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate.

In the title compound, di-aqua-bis-(ethyl-enedi-amine-κ ,')copper(II) bis-(2-nitro-benzoate), [Cu(CHN)(HO)](CHNO), two di-aqua-bis-(ethyl-enedi-amine)-copper(II) cations and four nitro-benzoate anions are present in the asymmetric unit. All four anions are 'whole-mol-ecule' disordered over two sets of sites. The major components have refined occupancies of 0.

Synthesis, crystallographic analysis and Hirshfeld surface analysis of 4-bromo-2-{[2-(5-bromo-2-nitro-phen-yl)hydrazin-1-yl-idene]meth-yl}-5-fluoro-phenol.

The title compound, CHBrFNO, is nearly planar with a dihedral angle of 10.6 (4)° between the two benzene rings. Intra-molecular N-H⋯O and O-H⋯N hydrogen bonds occur.

Crystal structure of bis-[()-2-(2-hy-droxy-benzyl-amino)-4-methyl-penta-noato-κ , ](1,10-phenanthroline-κ ,')cadmium dihydrate.

The asymmetric unit of the mononuclear mixed-ligand title complex, [Cd(CHNO)(CHN)]·2HO, contains two crystallographically independent mol-ecules that differ insignificantly in their geometrical parameters. In both, the Cd cation lies on a twofold rotation axis and is coordinated in a distorted octa-hedral fashion to two monodeprotonated residues of the l-leucine-derived ligand ()-2-(2-hy-droxy-benzyl-amino)-4-methyl-penta-noic acid (), as well as to a 1,10-phenanthroline ligand in a κ ,' mode. The former coordinate in an ,-chelating mode, exhibiting a -,' mutual disposition.

Structural characterization and DFT study of bis-{()-2-[(2-hy-droxy-benz-yl)amino]-3-(4-hy-droxy-phen-yl)propano-ato-κ,}(1,10-phenanthroline-κ,')cadmium(II) tetra-hydrate.

In the title compound, [Cd(CHO)(CHN)]·4HO, the Cd ion lies on a twofold rotation axis and is chelated by two monodeprotonated residues of the l-tyrosine-derived ligand ()-2-[(2-hy-droxy-benz-yl)amino]-3-(4-hy-droxy-phen-yl)propanoic acid () in a κ, amino acid chelating mode, exhibiting an (,')- disposition, and by 1,10-phenanthroline in a κ,' mode. The latter ligand is also located about the twofold rotation axis that bisects the central six-members ring. The phenolic groups remain protonated and non-coordinating and take part as acceptors in the intra-molecular hydrogen bonds with the amino groups of the acido ligands.

Crystal structure and Hirshfeld surface analysis of 4-[4-(1-benzo[]imidazol-2-yl)phen-oxy]phthalo-nitrile monohydrate.

In the title compound, CHNO·HO, the five-membered ring is essentially planar with a maximum deviation of 0.004 (2) Å. An N-H⋯O hydrogen bond connects the organic and water mol-ecules.

Crystal structure and DFT study of ()-4-[({4-[(pyri-din-2-yl-methyl-idene)amino]-phen-yl}amino)-meth-yl]phenol.

In the title Schiff base compound, CHNO, the configuration about the C=N bond is . The mol-ecule is non-planar, with the phenolic and pyridine rings being inclined to the central benzene ring by 56.59 (4) and 15.

Crystal structure of di-chlorido-{N (1)-phenyl-N (4)-[(quinolin-2-yl-κN)methylidene]benzene-1,4-diamine-κN (4)}mercury(II).

In the mononuclear title complex, [HgCl2(C22H17N3)], synthesized from the quinoline-derived Schiff base N (1)-phenyl-N (4)-[(quinolin-2-yl)methyl-idene]benzene-1,4-di-amine (PQMBD) and HgCl2, the coordination sphere around the Hg(2+) atom is distorted tetra-hedral, comprising two Cl atoms [Hg-Cl = 2.3487 (14) and 2.4490 (15) Å] and two N atom donors from the PQMBD ligand, viz.

Crystal structure of 2-aza-niumyl-3-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium dibromide.

The title salt, C12H10BrN3O(2+)·2Br(-), was synthesized from the reaction of N (1),N (4)-bis-(pyridin-2-yl-methyl-idene)benzene-1,4-di-amine and bromine in a methanol solution. All non-H atoms of the 2-aza-niumyl-3-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium cation are nearly coplanar, the maximum deviation being 0.114 (4) Å.

Crystal structure of the coordination polymer [Fe(III) 2{Pt(II)(CN)4}3].

The title complex, poly[dodeca-μ-cyanido-diiron(III)triplat-inum(II)], [Fe(III) 2{Pt(II)(CN)4}3], has a three-dimensional polymeric structure. It is built-up from square-planar [Pt(II)(CN)4](2-) anions (point group symmetry 2/m) bridging cationic [Fe(III)Pt(II)(CN)4](+) ∞ layers extending in the bc plane. The Fe(II) atoms of the layers are located on inversion centres and exhibit an octa-hedral coordination sphere defined by six N atoms of cyanide ligands, while the Pt(II) atoms are located on twofold rotation axes and are surrounded by four C atoms of the cyanide ligands in a square-planar coordination.

Crystal structure of (E)-2-{[(4-anilinophen-yl)imino]-meth-yl}phenol.

The title compound, C19H16N2O, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. There is an intra-molecular O-H⋯N hydrogen bond in each mol-ecule with the phenol ring being inclined to the central benzene ring by 4.93 (14) and 7.

Crystal structure of meso-tetra-kis-(4-nitro-phen-yl)porphyrin nitro-benzene disolvate.

The porphyrin core of the title centrosymmetric compound, C44H26N8O8·2C6H5NO2, is approximately planar, the maximum deviation being 0.069 (3) Å. The planes of the benzene rings of the nitro-phenyl substituents are almost perpendicular to the porphyrin mean plane, making dihedral angles of 73.

(3-Acetyl-4-methyl-1H-pyrazol-1-ide-5-carboxyl-ato)bis-(1,10-phenanthroline)nickel(II) 3.5-hydrate.

The title compound, [Ni(C7H6N2O3)(C12H8N2)2]·3.5H2O, crystallizes as a neutral mononuclear complex with 3.5 solvent water mol-ecules.

[Di-aqua-sesqui(nitrato-κO)hemi(perchlorato-κO)copper(II)]-μ-{bis-[5-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide}-[tri-aqua-(perchlorato-κO)copper(II)] nitrate monohydrate.

In the binuclear title complex, [Cu2(ClO4)1.5(NO3)1.5(C18H16N6Se)(H2O)5]NO3·H2O, both Cu(II) ions are hexa-coordinated by O and N atoms, thus forming axially elongated CuO4N2 octa-hedra.

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

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.

(3-Acetyl-5-carboxyl-ato-4-methyl-1H-pyrazol-1-ido-κ(2) N (1),O (5))aqua-[(pyridin-2-yl)methanamine-κ(2) N,N']copper(II).

In the title compound, [Cu(C7H6N2O3)(C6H8N2)(H2O)], the Cu(II) ion is in a distorted square-pyramidal N3O2 environment formed by two bidentate chelating ligands in the equatorial coordination sites and one water mol-ecule in the apical direction. In the crystal, O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds link the complex mol-ecules into a three-dimensional supra-molecular network.

Tris(2,2'-bipyridine-κ(2)N,N')cobalt(III) bis-[bis-(pyridine-2,6-dicarboxyl-ato-κ(3)O(2),N,O(6))cobaltate(III)] perchlorate dimethyl-formamide hemisolvate 1.3-hydrate.

In the title compound, [Co(C(10)H(8)N(2))(3)][Co(C(7)H(3)NO(4))(2)](2)(ClO(4))·0.5C(3)H(7)NO·1.3H(2)O, the Co(III) atom in the complex cation is pseudoocta-hedrally coordinated by six N atoms of three chelating bipyridine ligands.

cis-Bis(2,2'-bipyridine-κN,N')bis-(dimethyl sulfoxide-κO)zinc bis-(tetra-phenyl-borate) dimethyl sulfoxide monosolvate.

In the mononuclear title complex, [Zn(C(10)H(8)N(2))(2)(C(2)H(6)OS)(2)](C(24)H(20)B)(2)·C(2)H(6)OS, the Zn(II) ion is coordinated by four N atoms of two bidentate 2,2'-bipyridine mol-ecules and by the O atoms of two cis-disposed dimethyl sulfoxide mol-ecules in a distorted octa-hedral geometry. The S atom and the methyl groups of one of the coordinated dimethyl sulfoxide mol-ecules are disordered in a 0.509 (2):0.

3,5-Dimethyl-4-nitroso-1H-pyrazole.

In the unit cell of the title compound, C(5)H(7)N(3)O, there are two conformers (A and B) which differ in the position of the oxime group with respect to the protonated pyrazole nitro-gen (trans in the A conformer and cis in the B conformer) and in the geometric parameters. The oxime group exists in the nitroso form in both conformers. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and N-H⋯N hydrogen bonds into zigzag-like chains along the b axis.

cyclo-Tetra-kis(μ-3-acetyl-4-methyl-1H-pyrazole-5-carboxyl-ato-κN,O:N,O)tetra-kis[aqua-copper(II)] tetra-deca-hydrate.

The title compound, [Cu(4)(C(7)H(6)N(2)O(3))(4)(H(2)O)(4)]·14H(2)O, a tetra-nuclear [2 × 2] grid-type complex with S4 symmetry, contains four Cu(II) atoms which are bridged by four pyrazole-carboxyl-ate ligand anions and are additionally bonded to a water molecule. Each Cu(II) atom is coordinated by two O atoms of the carboxyl-ate and acetyl groups, two pyrazole N atoms of doubly deprotonated 3-acetyl-4-methyl-1H-pyrazole-5-carb-oxy-lic acid and one O atom of a water mol-ecule. The geometry at each Cu(II) atom is distorted square-pyramidal, with the two N and two O atoms in the equatorial plane and O atoms in the axial positions.

Diaquabis-[3-(hydroxy-imino-)butanoato]nickel(II): a triclinic polymorph.

The title centrosymmetric mononuclear complex, [Ni(C(4)H(6)NO(3))(2)(H(2)O)(2)], is a polymorph of the previously reported complex [Dudarenko et al. (2010 â–¶). Acta Cryst.

Diaquabis-[3-(hydroxy-imino)-butanoato]nickel(II).

In the neutral, mononuclear title complex, [Ni(C(4)H(6)NO(3))(2)(H(2)O)(2)], the Ni atom lies on a crystallographic inversion centre within a distorted octa-hedral N(2)O(4) environment. Two trans-disposed anions of 3-hydroxy-imino-butanoic acid occupy four equatorial sites, coordinated by the deprotonated carboxyl-ate and protonated oxime groups and forming six-membered chelate rings, while the two axial positions are occupied by the water O atoms. The O atom of the oxime group forms an intra-molecular hydrogen bond with the coordinated carboxyl-ate O atom.