Tris(2,2′-bipyridine-κ2 N,N′)cobalt(III) tris­(oxalato-κ2 O 1,O 2)ferrate(III) mono­hydrate

The title compound, [Co(C10H8N2)3][Fe(C2O4)3]·H2O, con­sists of two discrete tris­(chelate) metal ions (CoIIIN6 and FeIIIO6 chromophores) and a water mol­ecule. The structure is highly symmetrical; the CoIII and FeIII ions occupy positions with site symmetry 3.2. The coordination polyhedra of the metal atoms have a nearly octa­hedral geometry with noticeable trigonal distortions. The Co—N and Fe—O bond lengths are equal by symmetry, viz. 1.981 (2) and 1.998 (4) Å, respectively. The cations and anions are arranged alternately along their threefold rotation axes parallel to [001], forming chains that are packed in a hexa­gonal manner. The water mol­ecules occupy voids between the chains. The crystal under investigation was an inversion twin

Hexa­kis­(dimethyl­formamide-κO)manganese(II) μ-oxido-bis­[trichlorido­ferrate(III)]

The title compound, [Mn(C3H7NO)6][Fe2Cl6O], was obtained unintentionally as a product of an attempted synthesis of heterometallic complexes with Schiff base ligands using manganese powder and FeCl3·6H2O as starting materials. In the [Fe2OCl6]2− anion, the O atom and the Fe atom occupy positions with site symmetry and 3, respectively, resulting in a linear Fe—O—Fe angle and a staggered conformation. The octa­hedrally surrounded cation (site symmetry ) and the [Fe2Cl6O]2− anion are alternately stacked along [001]

Crystal structure of catena-poly[calcium-di-μ3-benzoato-κ6O,O′:O-μ2-(dimethyl sulfoxide)-κ2O:O]

In the title complex, [Ca(C7H5O2)2(C2H6OS)]n, the Ca2+ ion (site symmetry m..) is surrounded by eight O atoms, six from two bridging–chelating tridentate benzoate carboxyl groups and two from a bridging dimethyl sulfoxide molecule (point group symmetry m..), giving an irregular coordination geometry [Ca—O bond length range = 2.345 (2)–2.524 (2) Å]. One-dimensional coordination complex chains extending parallel to c are generated in which the triply μ2-O-bridged Ca2+ cations are separated by 3.6401 (5) Å. In the crystal, weak intrachain C—H...π hydrogen bonds are present between the methyl H atoms of the dimethyl sulfoxide molecules as donors and the aromatic rings as acceptors [C—H...Cg = 3.790 (4) Å]

Crystal structure of {2-[({2-[(2-aminoethyl)amino]ethyl}imino)methyl]phenolato}aquacopper(II) bromide

In the mononuclear copper(II) title complex, [Cu(C11H16N3O)(H2O)]Br, the CuII atom is coordinated by one O and three N atoms of the Schiff base ligand that forms together with one water molecule a slightly distorted [CuN3O2] square-pyramidal polyhedron. The deviation of the CuII atom from the mean equatorial plane is 0.182 (2) Å. The equatorial plane is nearly coplanar to the aromatic ring of the ligand [angle between planes = 10.4 (1)°], and the water molecule is situated in the apical site. All coordinating atoms (except the imine nitrogen) and the bromide ion contribute to the formation of the N—H...Br, O—H...Br and O—H...O hydrogen bonds, which link molecules into chains along [01-1]

Halogen-Dependent Diversity and Weak Interactions in the Heterometallic Ni/Cd Complex Solids: Structural and Theoretical Investigation

Three novel heterometallic Ni/Cd coordination compounds [Ni(en)3][CdCl4]∙3dmso (1), [Ni(en)2(dmf)2][CdBr4] (2), and [Ni(en)3]2[CdI4](I)2 (3) have been synthesized through the self-assembly process in a one-pot reaction of cadmium oxide, nickel salt (or nickel powder), NH4X (X = Cl, Br, I), and ethylenediamine in non-aqueous solvents dmso (for 1) or dmf (for 2 and 3). Formation of the one- (1) or three-dimensional (2 and 3) hydrogen-bonded frameworks has been observed depending on the nature of the [CdX4]2− counter-anion, as well as on the nature of the solvent. The electronic structures of [Ni(en)3]2+ and [Ni(en)2(dmf)2]2+ cations were studied at the DFT and CASSCF levels, including the ab initio ligand field theory (AILFT) calculations. The non-covalent intermolecular contacts between the cationic nickel and anionic cadmium blocks in the solid state were investigated by the QTAIM analysis. The mechanism of ligand substitution at the nickel center in [Ni(en)2(dmf)2]2+ was theoretically investigated at the ωB97X-D4/ma-def2-TZVP//DLPNO-CCSD(T)/ma-def2-TZVPP level. The results demonstrate that thermodynamic factors are structure-determining ones due to low energy barriers of the rotation of dmf ligands in [Ni(en)2(dmf)2]2+ (below 3 kcal mol−1) and the reversible transformation of [Ni(en)2(dmf)2]2+ into [Ni(en)3]2+ (below 20 kcal mol−1)

Bis(2-hydroxyiminomethyl-6-methoxyphenolato-κ2N,O1)copper(II)

In the title compound, [Cu(C8H8NO3)2], the nearly planar molecule (r.m.s. deviation = 0.037 Å) is centrosymmetric with the CuII atom lying on an inversion center. The CuII atom is tetracoordinated, displaying a slightly distorted square-planar geometry. The main deviation from the ideal geometry is seen in the differences in the Cu—O [1.8833 (10) Å] and Cu—N [1.9405 (13) Å] bond lengths, while angular deviations are less than 3°. Intramolecular O—H...O and intermolecular Csp2—H...O hydrogen bonds form S(5) and R22(8) ring motifs, respectively. The latter interaction results in chains of molecules along [100]

Heterometallic mixed-valence complex with a {Co^IICo^IIICu₂O₄} core as a new type of cobalt-based oxide cubane

<p>A tetranuclear heterometallic complex formulated as [Co₂Cu₂(L)₃(ea)(H₂O)(NCS)₂], where H₂L = 2-((2-hydroxyethyl)iminomethyl)-phenol and Hea = 2-aminoethanol, has been obtained by self-assembly and characterized by single crystal X-ray diffraction. The crystal structure of the complex represents a new {Co^IICo^IIIM₂} type of cobalt-based oxide cubane complex according to the classification which has been made via CSD structural analysis.</p