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End date: 2019 × DDC: 540 × Subject: Crystal structure ×

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Now showing 1 - 10 of 62
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    A second polymorph of 3,4-bis­­(6-bromo­pyridin-3-yl)-1,2,5-thia­diazole
    (Chester : International Union of Crystallography, 2016) Becker, Lisanne; Altenburger, Kai; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe
    The title compound, C12H6Br2N4S, a second polymorph in the triclinic space group P-1, is presented. As in the earlier reported monoclinic polymorph in the space group C2/c [Becker et al. (2016[Becker, L., Reiss, F., Altenburger, K., Spannenberg, A., Arndt, P., Jiao, H. & Rosenthal, U. (2016). Chem. Eur. J. In the press. doi: 10.1002/chem.201601337.]). Chem. Eur. J. In the press], the thia­diazole ring is planar with an r.m.s. deviation of 0.004 Å. The five-membered ring is tilted with respect to the two pyridyl substituents by 23.16 (7) and 49.47 (9)°. In the crystal, mol­ecules are linked by a weak non-bonding Br⋯N inter­action [3.056 (3) Å]. Furthermore, a column of mol­ecules is established along the b axis by π–π stacking inter­actions between the pyridine rings [centroid–centroid distances = 3.7014 (16) and 3.5934 (15) Å]. Additionally, a short inter­molecular Br⋯Br contact [3.3791 (6) Å] and Br⋯π-aryl contacts [3.6815 (11)–3.7659 (12) Å] towards the thia­diazole and pyridine rings are found.
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    Crystal structure of 1-bis(((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) cyclopentadienyl)-1-trimethylphosphine-2,3-bis(trimethylsilyl) -1-hafnacycloprop-2-ene-hexane (1:0.5), (HfC8H18Si 2)(C15H22)2(PC3H 9) · 0.5C6H14
    (Berlin : de Gruyter, 2010) Klahn, M.; Spannenberg, A.; Rosenthal, U.
    C44H78HfPSi2, tetragonal, P4 1212 (no. 92), a = 14.9634(2) Å, c = 44.9270(8) Å, V = 10059.3 Å3, Z = 8, Rgt(F) = 0.026, wRref(F2) = 0.073, T = 200 K. © by Oldenbourg Wissenschaftsverlag, München.
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    Crystal structure of (2,3-bis((2R,5R)-2,5-dimethylphosphonalyl)maleic anhydride)-(η4-norbornadiene)-rhodium(I) tetrafluoroborate, [Rh(C7H8)(C16H24O3P 2)] [BF4]
    (Berlin : de Gruyter, 2007) Holz, J.; Börner, A.; Heller, D.; Drexler, H.-J.
    C23H32BF4O3P2Rh, orthorhombic, P212121 (no. 19), a = 10.147(2) Å, b = 13.246(3) Å, c = 18.827(4) Å, V = 2530.5 Å3, Z = 4, Rgt(F) = 0.025, wRref(F 2) = 0.067, T = 200 K. © by Oldenbourg Wissenschaftsverlag,.
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    Crystal structure of bis(pentamethylcyclopentadienyl)-(4,4′-di-tert- butylbipyridyl)hafnium(IV)-hexane (1:0.5), Hf(C10H15) 2(C18H24N2) · 0.5C 6H14
    (Berlin : de Gruyter, 2010) Beweries, T.; Spannenberg, A.; Rosenthal, U.
    C41H61HfN2, monoclinic, P21/n (no. 14), a = 13.4410(4) Å, b = 13.9983(6) Å, c = 21.1996(8) Å, β = 98.144(3)°, V = 3948.5 Å3, Z = 4, Rgt(F) = 0.051, wRref(F2) = 0.121,T = 200 K. © 2014 Oldenbourg Wissenschaftsverlag, München.
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    [1-Dimethylsilyl-2-phenyl-3-(η5-tetramethylcyclopentadienyl) prop-1-en-1-ylκC1](n5-pentamethylcyclopentadienyl)- titanium(III)
    (Chester : International Union of Crystallography, 2009) Lamač, M.; Spannenberg, A.; Arndt, P.; Rosenthal, U.
    The title compound, [Ti(C10H15)(C20H 26Si)], was obtained from the reaction of [Ti{5: 1-C5Me4(CH2)}(5-C 5Me5)] with the alkynylsilane PhC2SiMe 2H. The complex crystallizes with two independent mol-ecules in the asymmetric unit, which differ in the conformation of the propenyl unit, resulting in their having opposite helicity. No inter-molecular inter-actions or inter-actions involving the Si- H bond are present. The observed geometrical parameters are unexceptional compared to known structures of the same type.
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    Layered manganese bismuth tellurides with GeBi4Te7- and GeBi6Te10-type structures: Towards multifunctional materials
    (London : RSC Publ., 2019) Souchay, Daniel; Nentwig, Markus; Günther, Daniel; Keilholz, Simon; de Boor, Johannes; Zeugner, Alexander; Isaeva, Anna; Ruck, Michael; Wolter, Anja U.B.; Büchnerde, Bernd; Oeckler, Oliver
    The crystal structures of new layered manganese bismuth tellurides with the compositions Mn0.85(3)Bi4.10(2)Te7 and Mn0.73(4)Bi6.18(2)Te10 were determined by single-crystal X-ray diffraction, including the use of microfocused synchrotron radiation. These analyses reveal that the layered structures deviate from the idealized stoichiometry of the 12P-GeBi4Te7 (space group P3m1) and 51R-GeBi6Te10 (space group R3m) structure types they adopt. Modified compositions Mn1-xBi4+2x/3Te7 (x = 0.15-0.2) and Mn1-xBi6+2x/3Te10 (x = 0.19-0.26) assume cation vacancies and lead to homogenous bulk samples as confirmed by Rietveld refinements. Electron diffraction patterns exhibit no diffuse streaks that would indicate stacking disorder. The alternating quintuple-layer [M2Te3] and septuple-layer [M3Te4] slabs (M = mixed occupied by Bi and Mn) with 1 : 1 sequence (12P stacking) in Mn0.85Bi4.10Te7 and 2 : 1 sequence (51R stacking) in Mn0.81Bi6.13Te10 were also observed in HRTEM images. Temperature-dependent powder diffraction and differential scanning calorimetry show that the compounds are high-temperature phases, which are metastable at ambient temperature. Magnetization measurements are in accordance with a MnII oxidation state and point at predominantly ferromagnetic coupling in both compounds. The thermoelectric figures of merit of n-type conducting Mn0.85Bi4.10Te7 and Mn0.81Bi6.13Te10 reach zT = 0.25 at 375 °C and zT = 0.28 at 325 °C, respectively. Although the compounds are metastable, compact ingots exhibit still up to 80% of the main phases after thermoelectric measurements up to 400 °C. © The Royal Society of Chemistry 2019.
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    Iodidobis(≠5-penta-methyl-cyclo-penta-dien-yl)titanium(III)
    (Chester : International Union of Crystallography, 2010) Kessler, M.; Spannenberg, A.; Rosenthal, U.
    In the title complex mol-ecule, [Ti(C10H15) 2I], the paramagnetic Ti(III) atom is coordinated by two penta-methyl-cyclo-penta-dienyl (Cp*) ligands and one iodide ligand. The two Cp*ligands are in a staggered orientation. The coordination geometry at the titanium atom can be described as distorted trigonal-planar.
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    Crystal structure of distrontium lanthanum gallium pentaoxide, Sr2LaGaO5
    (München : R. Oldenbourg Verlag GmbH, 2000) Gesing, T.M.; Uecker, R.; Buhl, J.-C.
    GaLaO5Sr2, tetragonal, I4/mcm (No. 140), a = 6.9339(4) Å, c = 11.2823(8) Å, V= 542.4 Å3, Z = 4, R(P) = 0.018, wR(P) = 0.027, R(I) = 0.031, T= 295 K.
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    Crystal structure of η5-3,6-di-tert-butyl-4- (tris(pentafluorophenyl)boranyloxycarbonyl)-5-(η5- tetramethylcyclopentadienyl-methyl-9,10,11-trimethyl-bicyclo(6.3.0) undeca-4-en-8,10-dienyl)titanium(III) toluene hemisolvate, Ti(C 51H47BF15O2) · 0.5C 7H8
    (Berlin : de Gruyter, 2008) Spannenberg, A.; Burlakov, V.V.; Rosenthal, U.
    C54.50H51BF15O2Ti, triclinic, P1̄ (no. 2), a = 11.603(2) Å, b = 12.872(3) Å, c = 18.142(4) Å, α = 76.47(3)°, β = 77.99(3)°, γ = 69.13(3)°, V = 2438.2 Å5, Z = 2, Rgt(F) = 0.048, wRobs(F2) = 0.114, T = 200 K. © by Oldenbourg Wissenchaftsverlag.
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    Refinement of the crystal structure of holmium nickel borocarbide, HoNiBC
    (München : R. Oldenbourg Verlag GmbH, 2000) Geupel, S.; Zahn, G.; Paufler, P.; Graw, G.
    BCHoNi, tetragonal, P4/nmm (No. 129), a =3.5621(5) Å, c = 7.556(2) Å, V = 95.9 Å3, Z = 2, Rgt(F) = 0.030, wRref(F2) = 0.076, T= 300 K.