Inorganics

Intermolecular Interactions in Solid-State Metalloporphyrins and Their Impacts on Crystal and Molecular Structures
A variable-temperature (VT) crystal structure study of [Fe(TPP)Cl] (TPP2– = meso-tetraphenylporphyrinate) and Hirshfeld surface analyses of its structures and previously reported structures of [M(TPP)(NO)] (M = Fe, Co) reveal that intermolecular interactions are a significant factor in structure disorder in the three metalloporphyrins and phase changes in the nitrosyl complexes. These interac...


Complex structural hierarchies observed in Y2O3–Al2O3–SiO2 eutectic ceramics prepared by laser melting
Amorphous Y2O3–Al2O3–SiO2 beads were directly melted by a Nd:YAG laser. The structural features in multi-scale of the samples after solidification were investigated. The results showed that the cooling speed in the applied processing conditions was not high enough to retain the amorphous nature of ceramic beads into the consolidated bulks. In addition to an amorphous phase two crystalline p...
The coincidence problem for shifted lattices and crystallographic point packings
A coincidence site lattice is a sublattice formed by the intersection of a lattice Γ in with the image of Γ under a linear isometry. Such a linear isometry is referred to as a linear coincidence isometry of Γ. The more general case allowing any affine isometry is considered here. Consequently, general results on coincidence isometries of shifted copies of lattices, and of crystallographic po...


An alternative method for data analysis in serial femtosecond crystallography
Serial femtosecond crystallography (SFX) [Chapman et al. (2011), Nature, 470, 73–77], based on the X-ray free-electron laser, is a new and powerful tool for structure analysis at atomic resolution. This study proposes an extrapolation method for diffraction data analysis on the basis of diffraction intensity distribution in reciprocal space. show that this new method can restore SFX simulatio...
Isotropic exchange interaction between Mo and the proximal FeS center in the xanthine oxidase family member aldehyde oxidoreductase from Desulfovibrio gigas on native and polyalcohol inhibited samples: an EPR and QM/MM study
Aldehyde oxidoreductase from Desulfovibrio gigas (DgAOR) is a homodimeric molybdenum-containing protein that catalyzes the hydroxylation of aldehydes to carboxylic acids and contains a Mo-pyranopterin active site and two FeS centers called FeS 1 and FeS 2. The electron transfer reaction inside DgAOR is proposed to be performed through a chemical pathway linking Mo and the two FeS clusters invol...


Direct determination of the binding sites of cisplatin on insulin-like growth factor-1 by top-down mass spectrometry
Cisplatin has been widely used in the chemotherapy of a variety of tumors, and the interactions of cisplatin with proteins play very important roles in its side effects and drug resistance, as well as its pharmacokinetics and the biodistribution. Insulin-like growth factor-1 (IGF-1) was found to be associated with the drug resistance of cisplatin. Here, the interaction between cisplatin and IGF...
Preparation, Structural, Thermogravimetric and Spectroscopic Study of Magnesium Potassium Arsenate Hexahydrate
The crystal structure of magnesium potassium arsenate hexahydrate, MgKAsO4·6H2O, was refined from powder diffraction data. MgKAsO4·6H2O crystallizes in the orthorhombic space group Pmn21 with Z = 2, as the biomineral struvite. Complete dehydration of MgKAsO4·6H2O proceeds in a single step, with one endothermic peak at 87.9 °C (Tonset). The infrared and Raman spectra of protiated and deutera...

Chains of Condensed IrIn7 Polyhedra in Ir2In12Ga4O15
The new low valent iridiumindiumoxogallate Ir2In12Ga4O15 was prepared by heating intimate mixtures of Ir, In, In2O3, and Ga2O3 in a platinum crucible under an atmosphere of argon (1400 K, 70 h). The compound has an orange color. X-ray powder diffraction patterns can be indexed on the basis of a primitive orthorhombic unit cell with lattice parameters a = 1954.5(1) pm, b = 674.0(1) pm, and c = 7...
Na0.35MnO2/CNT Nanocomposite from a Hydrothermal Method as Electrode Material for Aqueous Supercapacitors
A Na0.35MnO2/CNT nanocomposite is prepared by a simple and low energy consumption hydrothermal method. Its electrochemical performance as an electrode material for asymmetric supercapacitors with aqueous Na2SO4 solution is investigated. In this nanocomposite less than 2 wt-% of CNTs are intermingled with the Na0.35MnO2 nanowires. Quite obviously the introduced CNTs efficiently improve the rate ...

Solid Solution Series between CdIn2Te4 and AgInTe2 Investigated by Resonant X-ray Scattering
AgInTe2 and CdIn2Te4 exhibit structures related to the chalcopyrite type. They form a solid solution (CdIn2Te4)x(Ag2In2Te4)1–x with a miscibility gap for 0.5 < x < 0.95. Such compounds are interesting for the application in solar cells or as thermoelectric materials. Joint refinements of high-resolution synchrotron powder diffraction data for CdIn2Te4, Ag0.75Cd0.125InTe2 (x = 0.25) and Ag0.6C...
Crystal Structures of Homoleptic Propynyloargentates ­AI[Ag(C3H3)2] with AI = Ag, Li, Na Solved and Refined from X-ray Powder Diffraction Data
The crystal structures of three isostructural homoleptic propynyloargentates, namely Ag[Ag(C3H3)2], Li[Ag(C3H3)2], and Na[Ag(C3H3)2] were solved and refined from laboratory X-ray powder diffraction data (Iba2, Z = 4). Almost linear [H3C–C≡C···Ag···C≡C–CH3]– anions are found: The alkali metal cations or the second silver cation coordinate side-on to the C≡C triple bond of the a...

Speciation of Molybdates under Hydrothermal Conditions
In situ Raman spectroscopy was applied to investigate the speciation of molybdates under hydrothermal conditions in 0.2 M aqueous solution in the temperature range between 20 °C and 200 °C and at pH values between 7 and The nature and abundance of molecular and supra-molecular species differs significantly compared to the distribution of species under ambient conditions at the same pH. Wherea...
Formation of magnesia-slag coatings on the lining of large converters
One of the most effective means of extending the life of oxygen converters is to apply a slag coating. The use of high-magnesia flux increases the MgO content in the converter slag, reduces its aggressive action on the lining, and produces a durable protective coating.
Optimization of groove configurations
Billet of square or rectangular cross section is rolled in grooves on bar mills. The degree of reduction and the shape of the grooves determine the stress state of the metal in the deformation region and the energy consumption in rolling. The tensile stress at the bar surface depends on the longitudinal and transverse deformation. Under the action of the tensile stress, the integrity of the met...
Plasma hardening of cast-iron rollers for channel production on a 450 mill at OAO EVRAZ ZSMK
The microstructure and microhardness of the hardened surface layers of cast-iron rollers are investigated. Plasma hardening of the grooves in a 450 mill is proposed. Industrial tests show that this approach extends roller life.