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Crystal structure of K2[B20H18] ·4CH3CN: C8H30B20K 2N4, Bruker AXS P4-Smart 1 K, MoKα radiation (λ, 0.71073 Å, T, 20°C, monoclinic, space group P21/n (Nr. 14, a, 13.356(2, b, 15.700(2, c, 13.361(2) Å, β, 100.265(3)°, V, 2756.8(7) Å3, Z, 4, ρcalcd, 1-149 Mg m-3, μ(MoKα, 0.35 mm-1, F(000, 976, 13298 measured reflections (1.99 < θ < 23.29°, structure solution by direct methods (SHELXS-97, 41] structure refinement on F2 with 3966 independent relections (2557 of which having I > 2σ(I, 389 parameters, 13 restraints (SHELXL-97, 42] R1, 0.0513 (F >4σF
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1 = 0.0513 (F >4σ(F)), wR2 = 0.1520 (all reflections), S = 0.846. CCDC-622446 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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42
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34250804219
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Crystal structure of K[B21H18, H 18B21K, Bruker AXS P4-Smart 1 K, MoKα radiation (λ, 0.71073 Å, T, 20°C, monoclinic, space group C2 (Nr. 5, a, 12.4860(8, b, 7.1060(4, c, 16.9436(11) Å, β, 93.810(1)°, V, 1500.0(2) Å3, Z, 4, ρcalcd, 1.259 Mg m -3, μ(MoKα, 0.32 mm-1, F(000, 568, 6144 measured reflections (1.20 < θ < 29.09°, structure solution by direct methods (SHELXS-97, 41] structure refinement on F2 with 2344 independent reflections (2080 of which having I > 2σ(I, 272 parameters, 1 restraint (SHELXL-97, 42] R1, 0.0279 (F > 4σ(F, 42] wR2, 0.0706 all reflections, S, 1.002. CCDC-622447 contains the suppleme
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[42] wR2 = 0.0706 (all reflections), S = 1.002. CCDC-622447 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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45
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34250848016
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Gaussian 03 (Revision B.05): M. J. Frisch et al., see the Supporting Information.
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Gaussian 03 (Revision B.05): M. J. Frisch et al., see the Supporting Information.
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