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High-pressure/high-temperature synthesis of Ln 2CdB5O11(OH) (Ln = Tm, Lu) Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-15 Tobias A. Teichtmeister, Alexander Hugo Bernhart, Klaus Wurst, Hubert Huppertz
This report presents work on the orthorhombic phases Ln 2CdB5O11(OH) (Ln = Tm, Lu). The title compounds were synthesized in a Walker-type multianvil device at 7 GPa and 650 °C, and the resulting samples were thoroughly investigated through single-crystal and powder X-ray diffraction methods. Lu2CdB5O11(OH) crystallizes in the space group Pmna (no. 53) with the unit cell parameters a = 12.772(2), b
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Cu2Mg5Sn5Se16 – the first selenospinel of the A2B5C5X16 type Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Kevin D. Profita, Eva M. Heppke
A new member of the A2B5C5X16 family of compounds – the first one containing Se – has been synthesized. Following a one-step mechanochemical synthesis route, starting from the binary selenides and Mg metal, Cu2Mg5Sn5Se16 has been obtained. Structural evaluation was carried out using X-ray diffraction with subsequent Rietveld refinement. Cu2Mg5Sn5Se16 adopts the spinel type with space group Fd 3 ‾ $\overline{3}$
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Oxygen diffusion in β-Ga2O3 single crystals under different oxygen partial pressures at 1375 °C Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Johanna Uhlendorf, Harald Schmidt
The monoclinic β-polymorph of gallium oxide is a semiconductor with an ultra-wide bandgap. It is becoming increasingly significant for various technological applications. We have investigated the tracer self-diffusion of oxygen in β-Ga2O3 single crystals as a function of the oxygen partial pressure (2, 20 and 200 mbar) at a temperature of 1375 °C. Isotopically enriched 18O2 gas was used as a tracer
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Crystal structures and crystallographic classification of titanium silicophosphates – with a note on structure and composition of silicophosphates “M 3P5SiO19” Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Robert Glaum, Marcos Schöneborn, Felix Reinauer, Halil Shaqiri, Saiful M. Islam
The crystal structures of TiIII 4[Si2O(PO4)6] ( P 3 ‾ $P\overline{3}$ , Z = 3, a = 14.733(1), c = 7.363(1) Å, R1 = 0.040, wR2 = 0.098, 7649 ind. refl., 170 variables), FeII 0.79TiIII 2.42TiIV 0.79[Si2O(PO4)6] ( P 3 ‾ $P\overline{3}$ , Z = 3, a = 14.6534(2), c = 7.3829(1) Å, R1 = 0.036, wR2 = 0.088, 4026 ind. refl., 171 variables), and TiIII 2TiIV 6(PO4)6[Si2O(PO4)6] ( R 3 ‾ $R\overline{3}$ , Z = 1
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Origin of extended visible light absorption in nitrogen-doped CuTa2O6 perovskites: the role of copper defects Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Morten Weiss, Anja Hofmann, Roland Marschall
The optical band gap of the semiconductor CuTa2O6, synthesised via solid-state reaction, can be greatly reduced by annealing in ammonia, which leads to a significant red-shift of the visible light absorption. Using X-ray photoelectron spectroscopy (XPS), we have shown that this absorption extension does not result from the incorporation of nitrogen, but can be attributed to copper defects formed under
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Solvothermal synthesis and selected properties of {[Ni(dien)2]3[V6As8O26]}2+·2 Cl– featuring the small [V6 IVAs8 IIIO26]4– cluster anion Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Maren Rasmussen, Christian Näther, Wolfgang Bensch
A new arsenato-polyoxovanadate with the composition {[Ni(dien)2]3[V6As8O26]}2+·2 Cl– has been crystallized under solvothermal conditions as turquoise block-like crystals. The central structural feature is the [V6 IVAs8 IIIO26]4– cluster anion, which is composed of two trinuclear {V3O11} groups consisting of three edge-sharing VO5 polyhedra. Pairs of pyramidal AsO3 moieties share a common corner forming
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Ni2Mo3N: crystal structure, thermal properties, and catalytic activity for ammonia decomposition Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Sophie Hund, Oscar Gómez-Cápiro, Holger Ruland, Eva M. Heppke, Martin Lerch
Ni2Mo3N was synthesized by ammonolysis of NiMoO4, prepared by a sol-gel-based modified Pechini route. X-ray powder diffraction measurements confirmed that Ni2Mo3N crystallizes in a filled β-Mn type (cubic space group P4132) with a lattice parameter of a = 6.6338 Å. Group theoretical methods were applied to elucidate the relation between the crystal structure of Ni2Mo3N and that of the rock salt type
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mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Stefan Grimme, Thomas Rose
This work presents a periodic extension of the GFN-FF force field for molecular crystals named mcGFN-FF. Non-covalent interactions in the force field are adjusted to reduce the systematic overbinding of the original, molecular version for molecular crystals. A diverse set of molecular crystal benchmarks for lattice energies and unit cell volumes is studied. The modified force field shows good results
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Ionic conductivity of nanocrystalline γ-AgI prepared by high-energy ball milling Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Anna Jodlbauer, Maria Gombotz, Bernhard Gadermaier, Paul Heitjans, H. Martin R. Wilkening
The compound AgI crystallizes, depending on temperature and pressure, with various crystal structures. While α-AgI is the stable form at elevated temperatures, the β and the γ forms exist at lower temperatures. Variants with stacking sequences different than in pure β-AgI and γ-AgI enrich the complex crystallographic situation for AgI. In the study presented here, we converted a mixture of β-AgI and
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High-temperature all-solid-state batteries with LiBH4 as electrolyte – a case study exploring the performance of TiO2 nanorods, Li4Ti5O12 and graphite as active materials Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Marlena Volck, Bernhard Gadermaier, Volker Hennige, H. Martin R. Wilkening, Ilie Hanzu
The hexagonal high-temperature form of LiBH4 is known as a fast ion conductor. Here, we investigated its suitability as a solid electrolyte in high-temperature all-solid-state cells when combined with the following active materials: Li metal, graphite, lithium titanium oxide (Li4Ti5O12, LTO), and nanocrystalline rutile (TiO2). First results using lithium anodes and rutile nanorods as cathode material
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From Cs[C2N3] to Cs3[C6N9] – a thermal and structural investigation Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Olaf Reckeweg, Francis J. DiSalvo, Robert E. Dinnebier, Christian Funk, Thomas Schleid
Cesium dicyanamide Cs[C2N3] (≡ Cs[N(CN)2] or Cs[dca]) was obtained by a metathesis reaction in form of transparent colorless platelets. The results of single-crystal X-ray structure measurements and refinements (C2/c, Z = 8) with the monoclinic cell parameters a = 932.31(8), b = 1274.67(9), c = 824.94(7) pm, β = 110.803(3)° at −70 °C and a = 939.59(7), b = 1281.58(8), c = 827.57(6) pm, β = 110.610(3)°
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A computational characterization of N-heterocyclic carbenes for catalytic and nonlinear optical applications Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Mohammad Alauddin, Mazharul M. Islam
Very recently, N-heterocyclic carbenes (NHCs) have found a wide range of applications in the fields of catalysis and nonlinear optics. Herein, we have employed 1,3-bis-(1(S)-benzyl)-4,5-dihydro-imidazol-based carbene as a reference molecule and substituted one H atom from each CH2 of the benzyl groups in both sides by CH3, NH2, and CF3 to study the thermodynamic and opto-electronic properties of NHCs
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A molecular mechanics implementation of the cyclic cluster model Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Juan Diego Samaniego-Rojas, Robin Gaumard, José Alejandre, Tzonka Mineva, Gerald Geudtner, Andreas M. Köster
The implementation of the cyclic cluster model (CCM) for molecular mechanics is presented in the framework of the computational chemistry program deMon2k. Because the CCM is particularly well-suited for the description of periodic systems with defects, it can be used for periodic QM/MM approaches where the non-periodic QM part is treated as a defect in a periodic MM surrounding. To this end, we present
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Ba3Mg4Au4 – a ternary auride composed of BaAu2- and BaMg2Au-related slabs Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Maximilian Kai Reimann, Jutta Kösters, Rainer Pöttgen
The ternary auride Ba3Mg4Au4 was synthesized from the elements in a sealed tantalum ampoule. The Ba3Mg4Au4 structure was refined from single-crystal X-ray diffractometer data: Gd3Cu4Ge4 type, space group Immm, a = 447.95(10), b = 843.07(18), c = 1564.2(5) pm, wR2 = 0.0935, 680 F 2 values, 23 variables. Ba3Mg4Au4 is a 1:2 intergrowth structure of BaAu2-(AlB2 type) and BaMg2Au-(MgCuAl2 type) related
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A new class of pyrrolo[2,3-b]quinoxalines: synthesis, anticancer and antimicrobial activities Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Bader A. Salameh, Eman H. Al-Hushki, Wamidh H. Talib, Raed Ghanem, Fatima-Azzahra Delmani, Asma I. Mahmod
A series of 3-chloro-1-aryl-4-dihydro-2H-pyrrolo[2,3-b]quinoxalin-2-ones and 3-chloro-1-aryl-6,7-dimethyl-1,4-dihydro-2H-pyrrolo[2,3-b]quinoxalin-2-ones was prepared by the condensation of o-phenylenediamine or 4,5-dimethyl-1,2-aminobenzene with N-aryl-3,4-dichloro-maleimides. All the prepared quinoxalines were tested for their antitumor activity against three human cancer cell lines (prostate cells
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Ab initio calculations of the chemisorption of atomic H and O on Pt and Ir metal and on bimetallic Pt x Ir y surfaces Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Tobias Wittemann, Halil İbrahim Sözen, Mehtap Oezaslan, Thorsten Klüner
Understanding the chemisorption of atoms on precious metal surfaces is of substantial interest for the rational design of heterogeneous and electrochemical catalysts. In this study, we report density functional theory (DFT) investigations of the chemisorption of atomic H and O on bimetallic Pt x Ir y (111) surfaces for bifunctional anode catalyst materials in polymer electrolyte membrane (PEM) fuel
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A Hybrid Monte Carlo study of argon solidification Z. Naturforschung B (IF 0.8) Pub Date : 2024-04-05 Vahideh Alizadeh, Marco Garofalo, Carsten Urbach, Barbara Kirchner
A GPU-based implementation of the Hybrid Monte Carlo (HMC) algorithm is presented to explore its utility in the chemistry of solidification at the example of liquid to solid argon. We validate our implementation by comparing structural characteristics of argon fluid-like phases from HMC and MD simulations. Examining solidification, both MD and HMC show similar trends. Despite observable differences
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A polycatenated nickel(II) coordination polymer as a luminescence sensor for nitrofurantoin in aqueous medium Z. Naturforschung B (IF 0.8) Pub Date : 2024-03-15 Liang Zhang, Weiwei Cheng
A Ni(II) complex, [Ni2(FDC)2(4,4′-BMIBP)2(H2O)2·3H2O] n (1) (4,4′-BMIBP = 4,4’-bis(2-methyl-imidazolyl)biphenyl, H2FDC = 2,5-furandicarboxylic acid) was hydrothermally synthesized and structurally characterized. Complex 1 possesses a polycatenated architecture based on an undulated (4,4)-sql layer. Complex 1 can be used for the selective detection of nitrofurantoin (NFT) in aqueous solutions. The luminescence
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Synthesis and structure of a manganese(II) coordination polymer assembled with 5-(tert-butyl)isophthalic acid and 1,3-dimethyl-2-imidazolidinone Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-28 Xin-hong Chang
A manganese(II) coordination polymer [Mn(tbip)(DMI)] n (1), (tbipH2 = 5-(tert-butyl)isophthalic acid, DMI = 1,3-dimethyl-2-imidazolidinone), has been synthesized under “urea-thermal conditions” (i.e. in an excess of urea). Its structure has been determined by single-crystal X-ray diffraction analysis and further characterized by elemental analysis and IR spectra. Complex 1 crystallizes in the monoclinic
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Diguanidinium hexafluoridogermanate(IV) – an organic–inorganic hybrid salt with an antifluorite topology Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-26 Jutta Kösters, David Böhnisch, Thomas Jüstel, Rainer Pöttgen
Polycrystalline diguanidinium hexafluoridogermanate (IV) was obtained by co-precipitation from solutions of diguanidinium carbonate and germanium dioxide in 48 % hydrogen fluoride. The [C(NH2)3]2[GeF6] structure was refined from single crystal X-ray diffractometer data: [C(NH2)3]2[TiF6] type, C2/m, a = 1276.67(8), b = 732.70(5), c = 616.37(5) pm, b = 114.497(5)°, wR = 0.0700, 1033 F 2 values, 53 variables
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DyIrSn and the Lu3Co2In4-type stannides Sm3Rh2Sn4 and RE 3Ir2Sn4 (RE = Y, Sm, Gd–Tm, Lu) Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-23 Lars Schumacher, Aylin Koldemir, Rainer Pöttgen
The Lu3Co2In4-type stannides RE 3Ir2Sn4 (RE = Y, Sm, Gd–Tm, Lu) were synthesized from the elements by arc-melting and subsequent annealing sequences in sealed silica ampoules. For a more comprehensive phase analytical study, the isotypic stannide Sm3Rh2Sn4 and the ZrNiAl-type stannides DyIrSn and LT-YIrSn were also obtained. The polycrystalline samples were characterized through their X-ray powder
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Synthesis and characterization of bis[(dimethylphosphanylethynyl)dimethylsilyl]methane-digold(I) dichloride Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-22 Peter Heinrichs, Hans-Georg Stammler, Norbert W. Mitzel
The reaction of chlorodimethylphosphane with dilithiated bis(ethynyldimethylsilyl)methane leads to the corresponding bis[(dimethylphosphanylethynyl)dimethylsilyl]methane (1) which reacts readily with chloroauric acid in the presence of a reductant to form its dinuclear chlorogold(I) complex (2). The terminal chloride units of this compound can be substituted by reaction with nucleophiles. Furthermore
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Isopointal intermetallics: the cP24, dca phases as a representative set of examples, along with their vacancy-ordered variants β-Mn and SrSi2 Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-22 Oliver Janka, Rainer Pöttgen
The crystal-chemical relationship of the cubic Laves phase MgCu2 (space group F d 3 ‾ $d\bar{3}$ m, cF24) with the ternary phases Cd2Cu3In, Na2Au3Al, Mg2Rh3P, Li2Pd3B, Ag2Pd3S, Cu3Pt2B, Mo3Al2C, Mo3Ni2N, and V3Ga2N (subgroup P4132, cP24, dca) is discussed based on a group-subgroup scheme. The course of the lattice parameters and the free positional parameters show substantially different distortions
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Synthesis, crystal structure, DFT calculations, and Hirshfeld surface analysis of a chlorido-bridged 1D manganese(II) coordination polymer Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-19 Chao Feng, Linlin Zhu, Jing-Jing Guo
A novel 1D Mn(II) coordination polymer, namely, [Mn3(bpz)2(MeCN)2Cl6] n (1) was synthesized by a solvothermal method based on bpz and MnCl2, where bpz is di(1H-pyrazol-1-yl)methane. The X-ray diffraction data show that the crystal structure of complex 1 is a one-dimensional polymer with two different coordination modes of the Mn(II) ions. The structure was modelled with Density Functional Theory (DFT)
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A plant cyclic nonapeptide of orbitide type: an electron density study Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-15 Peter Luger, Birger Dittrich, Heinz-Jürgen Schmidt
The electron density distribution (EDD) of a plant cyclic nonapeptide of orbitide type was studied. Crystal X-ray diffraction data was obtained from the Cambridge Structural Database (CSD) and refitted using scattering factors of the invariom library, thereby providing aspherical electron density. Bond topological, atomic properties and molecular surfaces (electrostatic potential and Hirshfeld surfaces)
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The crystal structures and magnetic properties of YbMg0.75In1.25 and Yb6Mg6.41In5.59 Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-14 Maximilian Kai Reimann, Rainer Pöttgen
The quasi-binary system YbMg2-YbIn2 was studied around the equiatomic composition. In contrast to the ordered rare earth (RE) phases REMgIn (ZrNiAl type), ytterbium forms phases with different structures and pronounced Mg/In mixing (M sites). The structures of YbMg0.75In1.25 (CaLiSn type, P3m1, a = 501.95(7), c = 1087.3(2) pm, wR2 = 0.0490, 790 F 2 values, 32 variables) and Yb6Mg6.41In5.59 (Yb6Ir5Ga7
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Synthesis, anti-HIV and cytotoxicity evaluation of chiral 2,5-disubstituted 1,3,4-thiadiazole derivatives bearing the sulfonamide scaffold Z. Naturforschung B (IF 0.8) Pub Date : 2024-02-13 Anum Israr, Shahid Hameed, Najim A. Al-Masoudi
In the present study, chiral 2-(4-substiuted phenyl)amino-5-[1-(4-substituted benzenesulphonamido)alkyl]-1,3,4-thiazdiazoles 5a–x were synthesized from enantiopure l-amino acids in a multistep sequence. The starting acids were reacted with arylsulphonyl chlorides to produce N-arylsulfonyl amino acids 1a–h, followed by esterification to obtain the corresponding esters 2a–h. Treatment of esters with
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Modifying the valence phase transition in Eu2Al15Pt6 by the solid solutions Eu2Al15(Pt1−x T x )6 (T = Pd, Ir, Au; x = 1/6) Z. Naturforschung B (IF 0.8) Pub Date : 2024-01-12 Stefan Engel, Lars Schumacher, Oliver Janka
The solid solutions Eu2Al15(Pt1−x T x )6 with T = Pd, Ir, Au and x = 1/6 were prepared by arc-melting the stoichiometric mixture of the elements, and subsequent annealing. For x = 1/6, all three solid solutions adopt the same structure type as Eu2Al15Pt6 according to powder X-ray diffraction data. Since the platinide Eu2Al15Pt6 exhibits a (3 + 1)D modulated structure (approximant in space group P121/m1)
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A solid-state 171Yb NMR-spectroscopic characterization of selected divalent ytterbium intermetallics Z. Naturforschung B (IF 0.8) Pub Date : 2024-01-12 Josef Maximilian Gerdes, Lars Schumacher, Michael Ryan Hansen, Rainer Pöttgen
The intermetallic ytterbium compounds YbZnSn, YbPdSn2, YbAuIn2 and their calcium-substituted counterparts Yb0.5Ca0.5ZnSn, Yb0.5Ca0.5PdSn2 and Yb0.5Ca0.5AuIn2 were synthesized by reaction of the elements in sealed tantalum tubes in an induction furnace. The samples were characterized by X-ray powder diffraction. Their static, temperature-dependent solid-state 171Yb NMR spectra exhibit strong positive
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The germanides ScTGe2 (T = Fe, Co, Ru, Rh) – crystal chemistry, 45Sc solid-state NMR and 57Fe Mössbauer spectroscopy Z. Naturforschung B (IF 0.8) Pub Date : 2024-01-12 Thomas Harmening, Samir F. Matar, Constanze Fehse, Steffen Klenner, Hellmut Eckert, Jutta Kösters, Wilma Pröbsting, Stefan Seidel, Rainer Pöttgen
The TiMnSi2-type (space group Pbam) germanides ScTGe2 (T = Fe, Co, Ru, Rh) were synthesized from the elements by arc-melting. Single crystals were grown by annealing sequences of the arc-melted buttons in an induction furnace. The structures of ScFeGe2, ScRuGe2 and ScRhGe2 were refined from single-crystal X-ray diffraction data. In ScRuGe2, the ruthenium atoms have distorted octahedral germanium coordination
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[Me3N(C6H3(CF3)2)][BF4] and [Me3N(C6H3(CH3)2)][BF4], as potential synthons for non-covalent supramolecular assembly Z. Naturforschung B (IF 0.8) Pub Date : 2024-01-12 Jonas R. Schmid, Anja Wiesner, Patrick Voßnacker, Martin Jansen, Sebastian Riedel
The compounds [Me3N(C6H3(CF3)2)][BF4] and [Me3N(C6H3(CH3)2)][BF4] were synthesized from commercially available starting materials and fully characterized by single-crystal X-ray diffraction, NMR, IR and Raman spectroscopy, as well as mass spectrometry. Both ammonium cations show potential for applications in crystal engineering due to their structure directing properties in the solid state.
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Expansion and adaptation of the M 5B12O25(OH) structure type to incorporate di- and trivalent transition metal cations Z. Naturforschung B (IF 0.8) Pub Date : 2024-01-12 Leonard C. Pasqualini, Martina Tribus, Hubert Huppertz
Five transition metal borates were synthesized in a Walker-type module under high-pressure/high-temperature conditions of 8–9 GPa and 800–1200 °C. They all exhibit the same interpenetrating, anionic borate network B12O26 16−, crystallizing in the space group I41/acd, and therefore show high similarities to the borates Ti5B12O26 and Ga5B12O25(OH). Cr5B12O25(OH) and V5B12O25(OH) are isotypic to Ga5B12O25(OH)
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Die Serie caesiumhaltiger Thioarsenate(V) der Lanthanoide vom Formeltyp Cs3 Ln[AsS4]2 mit Ln = La–Nd und Sm Z. Naturforschung B (IF 0.8) Pub Date : 2024-01-12 Katja Engel, Thomas Schleid
Cesium-containing thioarsenates(V) of lanthanoids with the composition Cs3 Ln[AsS4]2 can be prepared for Ln = La–Nd and Sm by the oxidation of the lanthanoid metals in the presence of orpiment (As2S3), cesium sesquisulfide (Cs2S3) and elemental sulfur (S). The reaction mixtures were handled under argon atmosphere and heated in fused silica ampoules to a moderate reaction temperature of 500 °C. Single
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Synthesis and structure refinement of the zinc hydroxide boracite: Zn3B7O13(OH) Z. Naturforschung B (IF 0.8) Pub Date : 2024-01-12 Raimund Ziegler, Sabrina Jungmann, Hubert Huppertz
The new zinc borate Zn3B7O13(OH) crystallizes trigonally in the space group R3c (no. 161) with the lattice parameters a = 849.76(3), c = 2099.8(2) pm, V = 1.3131(2) nm3, and six formula units per unit cell (Z = 6). It was synthesized at high-pressure/high-temperature conditions in a multianvil device. Single-crystal and powder X-ray diffraction experiments were conducted.
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Simultaneous different mechanisms for the efficient synthesis of β-enaminones: 12-tungstocobaltic acid-supported on nano silica as an electron transfer and Brønsted acid nano catalyst Z. Naturforschung B (IF 0.8) Pub Date : 2023-12-15 Mahtab Razlansari, Masoud Kahrizi
In the present study, 12-tungestocobaltic acid, H5CoW12O40, was immobilized on nano silica from rice husk (CoW@NSiO2) to develop a novel, efficient, heterogeneous and recyclable nano catalyst for the synthesis of β-enaminones. It is apparent from acidity and cyclic voltammetric measurements that, the catalyst is electroactive and undergoes reversible redox transitions, as well as it is contains strong
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Crystal structure and fluorescence-based sensor properties of a Metal-Organic Framework Z. Naturforschung B (IF 0.8) Pub Date : 2023-12-04 Jing-Lin Chang, Jun-Feng Wu, Jia-Wei Zhang, Kai Cui, Zhi-Qiang Liu
A Metal-Organic Framework (MOF) based on a tricarboxylic acid ligand (H3L = biphenyl-2,4′,5-tricarboxylic acid), namely [Cd3(L)2(H2O)4] (1), had been prepared and characterized by elemental analysis, IR spectroscopy, powder X-ray diffraction (PXRD), thermogravimetric analyses (TGA), and single-crystal X-ray diffraction. Fluorescence studies showed that 1 has high quenching efficiency for testing acetone
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Synthesis and crystal structure of the zinc borate Zn6B22O39·H2O Z. Naturforschung B (IF 0.8) Pub Date : 2023-11-17 Raimund Ziegler, Hubert Huppertz
The synthesis and crystal structure of Zn6B22O39·H2O are described. This new zinc borate was synthesized at 7 GPa and 1523 K in a multianvil device. It crystallizes in the orthorhombic space group Pnma (no. 62) with the lattice parameters a = 818.77(4), b = 768.42(3), c = 1744.82(9) pm, V = 1.09777(9) nm3, and two formula units per unit cell (Z = 2). The structure is closely related to those of M 6B22O39·H2O
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The crystal and molecular structure of 1-ferrocenyl-3,3-bis(methylthio)prop-2-en-1-one Z. Naturforschung B (IF 0.8) Pub Date : 2023-11-14 Vedaant Kumar, Kathleen L. May, Alan J. Lough, Robert A. Gossage
The title compound 1-ferrocenyl-3,3-bis(methylthio)prop-2-en-1-one (1), a key intermediate in the synthesis of ferrocene-containing heterocycles, has been characterized by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space group P21/c with 8 molecules in the unit cell. Unit cell parameters are 12.8159(10), 10.8121(9), and 20.8411(16) Å for a, b and c, respectively with
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Synthesis, structures and photophysical properties of two new Cu(I) complexes Z. Naturforschung B (IF 0.8) Pub Date : 2023-11-07 Xiaojuan Sun, Zhiqiang Wang
Two cationic heteroleptic four-coordinate Cu(I) complexes were successfully synthesized and characterized by 1H NMR, 13C NMR, 31P NMR spectroscopy and mass spectrometry. The crystal structures of the complexes have been determined by single-crystal X-ray diffraction. UV/Visible absorption spectra of these complexes show ligand-centered π-π* and charge transfer transitions. In the solid state the complexes
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Heat capacity of sodium and potassium hexafluorophosphate Z. Naturforschung B (IF 0.8) Pub Date : 2023-10-28 Konrad Burkmann, Bastian Hansel, Franziska Habermann, Bianca Störr, Martin Bertau, Florian Mertens
The heat capacities of NaPF6 and KPF6 were measured in a broad temperature range using differential scanning calorimetry. The suitability of applying a modified Neumann Kopp rule to calculate the heat capacity of “PF6” was evaluated in order to obtain a general method to predict the heat capacities of other hexafluorophosphates.
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Zur Kenntnis ternärer Oxoarsenate(III) dreiwertiger Lanthanoide: Synthese und Charakterisierung von LnAsO3- und Ln 2As4O9-Vertretern mit Ln = La und Ce sowie Ln = Pr, Nd, Sm–Gd Z. Naturforschung B (IF 0.8) Pub Date : 2023-10-09 Ralf J. C. Locke, Florian Ledderboge, Thomas Schleid
The title compounds have been prepared from the elemental lanthanoids and arsenic sesquioxide in 1:1 and 2:3 molar ratios in the presence of a cesium-halide flux at temperatures near 1000 °C generating elemental arsenic as the by-product. With the preparation of B-type La[AsO3] crystallizing in the monoclinic space group P21/c with the lattice parameters a = 904.03(8), b = 789.96(7), c = 837.49(7)
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A switch from ferro- to antiferromagnetic ordering in the solid solutions CeAuGe1−x Sn x Z. Naturforschung B (IF 0.8) Pub Date : 2023-10-03 Maximilian Kai Reimann, Wilma Pröbsting, Aylin Koldemir, Jana Palms, Rainer Pöttgen
CeAuGe and CeAuSn (both NdPtSb type, space group P63 mc) form a complete solid solution CeAuGe1−x Sn x with Vegard-type behavior of the cell volume. Samples with steps of x = 0.1 were synthesized from the pure elements by arc-melting. The structure of CeAuGe0.13(2)Sn0.87(2) was refined from single-crystal X-ray diffractometer data: a = 469.10(6), c = 773.90(10) pm, wR 2 = 0.0359, 251 F 2 values and
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Crystal structures and luminescence properties of Li6 MN4:Ce3+ (M = Mo, W) Z. Naturforschung B (IF 0.8) Pub Date : 2023-09-21 Martin Klotz, Markus Seibald, Dominik Baumann, Klaus Wurst, Gunter Heymann, Hubert Huppertz
The compounds Li6MoN4 and Li6WN4 were prepared from the reactants M (M = Mo, W) and Li3N in a radiofrequency furnace at 1000 °C. The lithonitridometallates crystallize in the tetragonal system with the lattice parameters: a = 6.6844(1), c = 4.9294(1) Å for Li6WN4 based on single-crystal X-ray diffraction data and a = 6.6611(3), c = 4.9338(3) Å for Li6MoN4 taken from powder X-ray diffraction data. Colorless
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Syntheses, characterization and properties of copper, silver and palladium complexes with oxazoline-containing ligands Z. Naturforschung B (IF 0.8) Pub Date : 2023-09-20 Tao Hu, Wei Zhou, Hai-Wei Kuai, Hai-Ming Zhang
The reactions of copper, silver and palladium salts with the homochiral ligands 3,3′-bis[(S,S)-4-isopropyl-2-oxazolyl]-4-chloro-2,2′-bipyridine (L1), 3,3′-bis[(S,S)-4-benzyl-2-oxazolyl]-4-chloro-2,2′-bipyridine (L2) and 2-[(S)-4-isopropyl-2-oxazolyl]quinoline (L3) yield three new chiral complexes: [Cu(L1)Br2] (1), [Ag(L2)(CH3CN)]·(BF4)·(CH3OH)0.17·(H2O)0.08 (2) and [Pd(L3)Cl2]·(CH3COCH3)0.5 (3), which
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A zinc coordination compound showing green photoluminescence Z. Naturforschung B (IF 0.8) Pub Date : 2023-09-19 Yu-Shu Zhu, Cui-Er Deng, Xue-Chun Zhang, Kun-Lin Huang, Xi Liu
A novel three-dimensional coordination compound has been solvothermally synthesized based on a tetracarboxylate ligand H4L (H4L = 1,3,6,8-tetrakis(4-carboxylphenyl)pyrene), Zn2L(H2O)2·2DEF (1) (DEF = N,N′-diethylformamide). Each Zn ion is coordinated by four carboxylate oxygen atoms from four L4− ligands and one oxygen atom from a water molecule to provide a distorted square-pyramidal geometry. Pairs
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Cementite-type Y3Ru Z. Naturforschung B (IF 0.8) Pub Date : 2023-09-13 Valentin Antoine Chamard, Samir F. Matar, Lars Schumacher, Christian Paulsen, Jutta Kösters, Theresa Block, Rainer Pöttgen
Single crystals of Y3Ru were obtained as a side product during phase analytical studies of yttrium-rich compounds in the system Y–Ru–Zn. The structure of Y3Ru was refined from single-crystal X-ray diffractometer data: Fe3C type, Pnma, a = 732.51(7), b = 925.61(8), c = 633.66(10) pm, wR = 0.0639, 811 F 2 values, 23 variables. The ruthenium atoms have coordination number 9 in form of a strongly distorted
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Electrocatalytic hydrogen evolution at carbon paste electrodes doped with a manganese(II) imidazoledicarboxylate complex Z. Naturforschung B (IF 0.8) Pub Date : 2023-09-12 Zhengwei Wu, Tiantian Wan, Xiaoxia Kong, Qinqin Shen, Kaiyi Li, Huilu Wu
A mononuclear Mn(II) complex [Mn(p-MOPhH2IDC)2(H2O)2]·2(DMF), was synthesized by the reaction of p-MOPhH3IDC (2-(4-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid) and Mn(CH3COO)2·4H2O under solvothermal conditions and characterized by single-crystal X-ray diffraction, elemental analysis, IR and UV–vis spectroscopy. The structure analysis revealed that the manganese(II) center has a six-coordinated
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Crystal structure of the quaternary lithogallate Sr2LiGaO4 Z. Naturforschung B (IF 0.8) Pub Date : 2023-09-06 Johannes G. Volpini, Gregor J. Hoerder, Markus Seibald, Dominik Baumann, Hubert Huppertz
The new quaternary lithogallate Sr2LiGaO4 was prepared by conventional solid-state synthesis in a welded tantalum ampoule at T = 850 °C. Single-crystal X-ray diffraction was used to elucidate the crystal structure of the compound, which crystallizes in the orthorhombic space group Pnma (no. 62) with the lattice parameters a = 11.2434(4), b = 5.6879(2), and c = 6.6983(2) Å. The phase composition of
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tert-Butyldichlorophosphane: crystal structure and its reactivity towards supersilyl sodium Z. Naturforschung B (IF 0.8) Pub Date : 2023-09-06 Lothar Fink, Marcel Bamberg, Edith Alig, Hans-Wolfram Lerner
Crystals of tBuPCl2 were obtained by a short-path sublimation at 80 °C/0.150 mbar. The structure determination of tBuPCl2 was based on X-ray powder data. The measurements were carried out in a temperature range from 173 K to r. t. At 173 K the X-ray powder pattern has been assigned to an orthorhombic phase, and that at 213 K to a plastic-crystalline, cubic phase. We further investigated the reactivity
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[RuCl2(dppf)(PN)]/Pd-cocatalyzed three-component synthesis of 2-pyridinyl-6-arylquinolines Z. Naturforschung B (IF 0.8) Pub Date : 2023-08-31 Hao Wang, Pengtao Bai, Shuo Wen, Jingjing Wei, Heng Song, Chen Xu
A new complex [RuCl2(dppf)(PN)] 1 (dppf = 1,1′-bis(diphenylphosphino) ferrocene; PN = (2-diphenylphosphino)benzenamine) has been synthesized and characterized. Its structure was determined by single-crystal X-ray diffraction. An efficient 1/Pd salt-cocatalyzed three-component oxidation/cyclization/Suzuki reaction for the synthesis of 2-pyridinyl-6-arylquinolines from 2-acetylpyridine, (2-amino-5-bromophenyl)methanol
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Comparative study of Fe2B3O7 and Mn4(B6O13(OH)): a new structure linking melilite and johachidolite Z. Naturforschung B (IF 0.8) Pub Date : 2023-08-18 Leonard C. Pasqualini, Hubert Huppertz
The two compounds Fe2B3O7 (a = 663.61(4), c = 438.39(3) pm, space group: P 4 ‾ $\overline{4}$ 21 m) and Mn4(B6O13(OH)) (a = 445.14(1), b = 683.56(2), c = 1330.34(3) pm, β = 90.42(1)°, space group: P21/c) were synthesized under high-pressure/high-temperature conditions of 9 GPa and 800 °C. Their crystal structures have been determined via single-crystal X-ray diffraction and the occurring side-phases
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Ternary Laves phases with the MgCu4Sn-type structure: RECo4Mg (RE = Gd, Dy–Tm, Lu), EuNi4Mg and RET 4Cd (RE = Y, La–Nd, Sm, Gd–Dy; T = Cu, Pt) Z. Naturforschung B (IF 0.8) Pub Date : 2023-08-11 Maximilian Kai Reimann, Michael Johnscher, Theresa Block, Judith Bönnighausen, Rainer Pöttgen
Twenty five new ternary Laves phases RET 4Mg and RET 4Cd (RE = rare earth element; T = Co, Ni, Cu, Pt) have been synthesized from the elements using niobium or tantalum tubes as inert crucible materials. The lattice parameters have been derived from powder X-ray diffraction data. The structures of Ce1.41(1)Co4Mg0.59(1), Dy1.10(1)Co4Mg0.90(1), LaPt4Cd, Y1.10(1)Cu4Cd0.90(1), Ca0.93(1)Cd0.07(1)Pd2 and
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Synthesis of nickel borides in molten salts at elevated temperatures and thermodynamic characterization of the system Ni–B Z. Naturforschung B (IF 0.8) Pub Date : 2023-07-15 Konrad Burkmann, Bianca Störr, Jürgen Seidel, Klaus Bohmhammel, Florian Mertens
This article focuses on the synthesis of nickel borides in different molten-salt systems (eutectic NaCl/KCl and borax) at elevated temperatures. The differences in the thermodynamic stability of different nickel borides and the formation of NiB in an eutectic halite-sylvine mixture at T = 950 °C with different nickel-containing starting materials (NiO, Ni) has been elucidated. The results are compared
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A copper(I) coordination polymer with 3-cyanopyridine ligands Z. Naturforschung B (IF 0.8) Pub Date : 2023-07-10 Cui-Er Deng, Yu-Shu Zhu, Xue-Chun Zhang, Yan-Lin Tao, Xi Liu
A coordination polymer Cu(3-CP)3(NO3) (1) was synthesized from copper(II) sulfate and 3-cyanopyridine (3-CP) with in-situ reduction by hydroxylamine sulfate via the solvent evaporation method at room temperature, and structurally characterized by single-crystal X-ray diffraction and elemental analysis. Complex 1 exhibits a structure formed by cationic [Cu(3-CP)3] n n+ chains and NO3 − anions with abundant
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Selective oxidation of benzene to phenol in the liquid phase over copper-substituted LaFeO3 perovskite oxide as catalyst Z. Naturforschung B (IF 0.8) Pub Date : 2023-06-26 Rajib Mistri
Selective oxidation of benzene to phenol is done in the liquid phase over copper-substituted LaFeO3 perovskite oxides as catalyst using H2O2 as oxidant under mild reaction conditions. Among the different copper-substituted perovskite catalysts synthesized by a novel solution combustion method, the LaFe0.90Cu0.10O3 catalyst showed highest activity (∼56 % with 100 % selectivity of phenol) and also gives
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Synthesis, characterization, luminescence, and catalytic properties of a zinc(II) complex with a N,O-donor ligand generated in situ from topiroxostat Z. Naturforschung B (IF 0.8) Pub Date : 2023-06-22 Chen-Chen Qin, Zhong-Hua Sun, Xin Rong, Sheng-Chun Chen, Ming-Yang He, Qun Chen
By utilizing the well-known selective xanthine oxidase inhibitor topiroxostat, a new zinc(II) complex Zn(L)2(H2O)2 (1) [HL = 4-(3-(pyridine-4-yl)-1H-1,2,4-triazol-5-yl)picolinic acid] has been hydrothermally synthesized, involving in-situ ligand formation upon hydrolysis of topiroxostat. The complex has been structurally characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis
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A Cd(II) MOF based on 5-ethoxyisophthalate and 1,3-bis(4-pyridyl)propane ligands with a twofold interpenetrated crystal structure showing room temperature phosphorescence Z. Naturforschung B (IF 0.8) Pub Date : 2023-06-15 Ying-Jun Chen, Pei-Pei Yin, Shu-Xian Ren, Zhi-Hua Li, Xiao-Gang Yang
A metal-organic framework (MOF) {[Cd(EtOIPA)(bpp)(H2O)]·2H2O} n (1) has been synthesized under basic hydrothermal conditions by using of 5-ethoxyisophthalic acid (EtOIPAH2) and 1,3-bis(4-pyridyl)propane (bpp) as reagents for cadmium nitrate. Compound 1 was characterized by elemental analysis, single-crystal X-ray diffraction and UV/Vis spectroscopy. In 1, the bpp ligands extend the EtOIPA-Cd chains
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LaNiIn1–x Sn x and CeNiIn1–x Sn x solid solutions at T = 870 K Z. Naturforschung B (IF 0.8) Pub Date : 2023-06-13 Galyna Nychyporuk, Nataliya Dominyuk, Ihor Muts, Anatoliy Zelinskiy, Rainer Pöttgen, Vasyl Zaremba
The solid solutions LaNiIn1–x Sn x and CeNiIn1–x Sn x were studied by means of X-ray powder diffraction and EDX analyses in the full concentration range for samples annealed at T = 870 K. The limited solubility of the fourth component in the starting compounds with equiatomic composition, and the limits and the unit cell parameters of the solid solutions have been determined. The crystal structure
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Synthesis, structure, and reactivity of the ferrocene-based N-heterocyclic stannylene [Fe{(η 5-C5H4)NC6H3-2,6-iPr2}2Sn] Z. Naturforschung B (IF 0.8) Pub Date : 2023-06-08 Nadine Weyer, Clemens Bruhn, Ulrich Siemeling
The N-heterocyclic stannylene [Fe{(η 5-C5H4)NC6H3-2,6-iPr2}2Sn] (1) has been synthesised from SnCl2 and the lithium amide [Fe{(η 5-C5H4)NC6H3-2,6-iPr2}2Li2]. Compound 1 is inert towards H2, CO, CO2, and MeI under ambient conditions. Immediate hydrolysis and ammonolysis was observed with H2O and NH3, respectively. While oxidation reactions of 1 with chalcogens (O2, S8, Se8) afforded only intractable
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Crystal structure of the ternary silicide ErNi4.04Si0.96 Z. Naturforschung B (IF 0.8) Pub Date : 2023-06-05 Bohdana Belan, Mariya Dzevenko, Dorota A. Kowalska, Roman Gladyshevskii
The ternary silicide ErNi4.04Si0.96 was synthesized by arc-melting of stoichiometric quantities of the elements, and its crystal structure has been determined using single-crystal X-ray diffraction data. The compound crystallizes in the CaCu5 structure type: hexagonal space group P6/mmm, Pearson code hP6, Z = 1; a = 4.874(3), c = 3.959(2) Å, V = 81.5(1) Å3; R1 = 0.0239, wR2 = 0.0503, for 67 independent