Two new tetrabromidocuprate(II) complexes with diprotonated 1-hydroxy-2-(pyridin-2-yl)-4,5,6,7-tetrahydro-benzimidazole (1) and 1-hydroxy-4methyl-2-(pyridin-2-yl)-5-phenylimidazole (2) were synthesized and their structure established from single-crystal X-ray data. Compounds crystallized in the monoclinic space groups P21/ n and P21/c, respectively, where tetrabromidocuprate anions formed magnetic chains as inferred from the dis-tances between the halide ions of different [CuBr4]2 � units. Magnetization measurements showed that both compounds behave as well-isolated uniform S = 1/2 antiferromagnetic chains described by the one-dimensional Heisenberg antiferromagnetic model with intra-chain exchange interaction 2 J = 23 K (1) and 2 J = 33 K (2) (the Hamiltonian H = 2J n-ary sumation S i theory investigations provided complementa r y results for 1 and 2. A calculation of exchange coupling constants gave values of 2 J = 24 K (1) and 2 J = 39 K (2), in good agreement with the experiment. The quantu m theor y of atoms in molecules and non-covalent interaction analyses showed that halogen bonding determined the ex-change interaction between [CuBr4] 2 � units in magnetic chains of these cation-anion compounds. Si+1). Electron paramagnetic resonance, optical absorption, and density functional

An organic–inorganic cation–anion manganese(II) tetrabromide compound with diprotonated 1-hydroxy-2-(pyridin-2-yl)-4,5,6,7-tetrahydrobenzimidazole, [H3L][MnBr4][H2O], has been synthesized and investigated. The compound has a few possible pathways for proton transfers, which play an important role in the observed luminescence, optical, and magnetic properties. The proton transfers result in the appearance of two-band luminescence. One band is caused by the Mn(II) d-d transitions. The other band is caused by the transition from the triplet state of organic cation and the d-d transition of manganese(II) coupled through {[H3L]}-{[MnBr4]}-{[H2O]} vibrations. The optical absorption spectra of [H3L][MnBr4][H2O] indicate the presence of two direct and one indirect band transitions. The reason for the two-band luminescence and complex optical absorption in [H3L][MnBr4][H2O] were additionally considered using the DFT calculations.

The following salts have been synthesized and structurally characterized: Na2[IrF6]·2H2O (C2/m, a = 6.6327(4), b = 10.0740(6), c = 5.9283(5) Å, β = 122.3880(10)°) and Na3[IrF6]·2H2O (R-3, a = 7.5963(3), b = 7.5963(3), c = 9.8056(4) Å) (for the first time) by single-crystal X-ray diffraction; the unit cell parameters of a tetragonal phase (P4 2/mnm, a = 5.005(2), c = 10.074(4) Å) of the stable α-Na2[IrF6] were determined for the first time; and the unit cell parameters of β-Na2[IrF6] (P321, a = 9.332(4), c = 5.136(2) Å) and Na3[IrF6] (P21/n, a = 5.567(4), b = 5.778(4), c = 8.017(2) Å, β = 90.41(2)°) were determined using powder X-ray diffraction (PXRD). The data of the thermal stability was obtained by differential thermal analysis (DTA) for all substances. The presence of Na3[IrF6]·H2O monohydrate is predicted. H2[IrF6] was prepared in a solution and was demonstrated to behave as a strong dibasic acid.

Copper(II) bifluoride complexes with zwitterionic N-hydroxyimidazole ligands 1-hydroxy-4methyl-2-(pyridin-2yl)-5-phenylimidazole (HL1) and 1-hydroxy-2-(pyridin-2-yl)-4,5,6,7-tetrahydrobenzimidazole (HL2) were synthesized as a result of reaction of copper(II) fluoride dihydrate with corresponding ligand (metal-to-ligand ratio equal to 1:2) in hydrofluoric acid. The X-ray crystal structures of two compounds CuL12(HF2)2 and [CuL22(HF2)]2?(H2F3)?(H1.4F2.4) were solved. Solvent molecules enter the crystal structures stabilizing them due to the formation of hydrogen bonds. Both of the complexes were investigated with the EPR technique giving the spectra with S = 1/2, gxx = 2.06(1), gyy = 2.11(1), gzz = 2.21(1) and S = 1, gxx = 2.07(1), gyy = 2.07(1), gzz = 2.24 (1), |D| = 61.6(5) mT, |E| = 0 (5) mT, respectively. The magnetic susceptibility measurements results correlate with EPR data. The calculations were performed in the framework of DFT theory; the g-tensors calculated are in good agreement with experimentally obtained.

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The structures of the hexafluoridoiridates(IV) of calcium, Ca[IrF(6)].2H(2)O [calcium hexafluoridoiridate(IV) dihydrate], strontium, Sr[IrF(6)].2H(2)O [strontium hexafluoridoiridate(IV) dihydrate], and barium, Ba[IrF(6)] [barium hexafluoridoiridate(IV)], have been determined by single-crystal X-ray analysis. The first two compounds are isomorphous. Their metal cations are eight-coordinated in a distorted square-antiprismatic coordination environment, and their anions are represented by an almost ideal octahedron. These two structures can be described as frameworks in which all atoms occupy general positions. Sr[RhF(6)] and Ba[RhF(6)] have a different space group (R\overline{3}m, from powder diffraction data) but similar cell dimensions. The structures are very close to that of Ba[IrF(6)]. The cation is in a cuboctahedral coordination. The metal atoms are located on special positions of \overline{3} symmetry, while the F atoms are in general positions.

Cs-2[IrF6] possesses a framework structure constructed from Cs+ cations and [IrF6](2-) complex anions. The cation is 12-coordinated by F atoms, forming a slightly distorted anti-cuboctahedron; the anion has the shape of an almost ideal octahedron. Cs, Ir and F atoms are located on special positions of 3m, (3) over barm and m symmetry, respectively.

Rb-2[IrF6] possesses a framework structure constructed from Rb+ cations and [IrF6](2-) complex anions. The cation is 12-coordinated by F atoms, forming a slightly distorted anti-cuboctahedron; the anion has the shape of an almost ideal octahedron. Rb, Ir and F atoms are located on special positions of 3m, (3) over barm and m symmetry, respectively.