The title compound, (C(3)H(5)N(2))(4)[As(6)CuMo(6)O(30)], is made up of a centrosymmetric anionic cluster and four imidazolium cations. In the cluster, the central Cu(II) atom is six-coordinated and lies on an inversion center. Adjacent clusters are linked via N-H⋯O hydrogen bonds between the imidazole cations and polyoxidoanions into a three-dimensional supra-molecular architecture.

The title cluster, [Cu4(C11H12N2O6)4], was obtained from the Cu(0)-FeCl2·4H2O-H4 L-Et3N-DMF reaction system (in air), where H4 L is 2-hy-droxy-methyl-2{[(2-hy-droxy-3-nitro-phen-yl)methyl-idene]amino}-propane-1,3-diol and DMF is di-methyl-formamide. The asymmetric unit consists of one Cu(2+) ion and one dianionic ligand; a -4 symmetry element generates the cluster, which contains a {Cu4O4} cuba...

This is the first of two parts, where we report the structure determination of a novel family of cluster-based intermetallic phases of unprecedented complexity: cF444-Al(63.6)Ta(36.4) (AT-19), a = 19.1663 (1) A, V = 7040 A3, cF(5928-x)-Al(56.6)Cu(3.9)Ta(39.5), x = 20 (ACT-45), a = 45.376 (1) A, V = 93,428 A(3) and cF(23,256-x)-Al(55.4)Cu(5.4)Ta(39.1), x = 122 (ACT-71), a = 71.490 (4) A, V = 365...

The aim of this research is to calculate the elastic constants and Bulk modulus of Cu-20 wt% Ni random Nanoalloy. The molecular dynamics simulation technique was used to calculate the mechanical properties in NPT ensemble. The interaction between atoms as well as cohesive energy in the Nanoalloy modeled systems was calculated by Morse et al. two body potential. Also the temperature of the syste...

Segregation phenomena of Ag–Cu–Au trimetallic clusters with icosahedral structure are investigated by using a Monte Carlo method based on the second-moment approximation of the tight-binding (TB-SMA) potentials. We predict that the Ag atoms segregate to the surface of the Ag–Cu–Au trimetallic icosahedral clusters. The Ag concentrations in the surface layer of the clusters are about 11–29 at.% h...

To enable large-scale reactive dynamic simulations of copper oxide/water and copper ion/water interactions we have extended the ReaxFF reactive force field framework to Cu/O/H interactions. To this end, we employed a multistage force field development strategy, where the initial training set (containing metal/metal oxide/metal hydroxide condensed phase data and [Cu(H(2)O)(n)](2+) cluster struct...

μ-Hydroxyl trinuclear copper(II) compounds, with core structures closely resembling the central moieties in multicopper oxidases, have been extensively investigated and the importance of the prototypes in the oxidation of C-H bonds has been confirmed. In the course of study for the Cu(II) salens catalyzing the three-component (sodium azide, epoxide and non-activated terminal alkyne) 1,3-Huisgen...

The rational synthesis, controllable structure, and special properties of supramolecular aggregates and extended networks constructed from soluble discrete units are currently a very active research area. Recently, a number of extended solids have been constructed, primarily on the basis of coordination or organometallic complexes, and a promising new route to cluster-based frameworks by assemb...

Experiments were done to define the stoichiometry of binding of Cu(I) to metallothionein (MT) and to determine its sites of binding in mixed-metal species. Spectrophotometric titrations of rabbit liver Cd7-MT 2, apoMT, and Cd4-alpha-domain with Cu(I) revealed endpoints of 3-4, 4 and 8, and 4 and 6-7 added Cu(I)/mol of MT for the three species respectively. Observed endpoints depended on conditi...

We have studied the behavior of magnetic coercivity H # , across the geometric percolation in MBE grown epitaxial Ni films. By increasing a Cu buffer layer thickness, the morphology of Ni films changes from a collection of finite clusters to a single infinite cluster, while all other structural parameters remain constant. H # drops rapidly near the geometric percolation threshold. Atomic Force ...