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38549128628
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Crystal data for 2 (C149H271Cr 12Cu2F16N2O52; Mr, 3977.8 g mol-1, dark green block, monoclinic, space group C2/c, a, 31.710(4, b, 26.311(5, c, 28.183(4) Å, β, 116.584(10)°, V, 21 027.8(5) Å3, Z, 4, T, 150(2) K, ρ, 1.256 g cm -3, F(000, 8340, μ(MoKα, 0.87 mm -1. Crystal data for 3 (C146H264Cr 11Cu2F15N2O48; Mr, 3799.7 g mol-1, green plate, monoclinic, space group P21/c, a, 20.2730(3, b, 41.3517(8, c, 25.2874(6) Å, β, 105.5320(10)°, V, 20 424.8(7) Å3, Z, 4, T, 150(2) K, ρ, 1.2367 g cm-3, F000
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1 = 0.0676 (10 300 reflections with I > 3σ(I)). CCDC-659843 (2), 659844 (3), 659845 (4), and 659846 (5) 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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38549169895
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38549180429
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The parameters that provided the best fit were used to calculate, by QMC, magnetization vs. field strength (M vs. H, solid line in Figure S2 in the Supporting Information). This was compared with M vs. H for the lowest temperature measured to confirm the ground states. For 3 calculation by QMC of M vs. H is not possible owing to frustration within the tridecanuclear ring. Instead, the ground state was determined by assuming only two low-lying energy multiplets (S = 1/2 and S = 3/2) and calculating χT for this small subset of energy levels and comparing this value with observation.
-
The parameters that provided the best fit were used to calculate, by QMC, magnetization vs. field strength (M vs. H, solid line in Figure S2 in the Supporting Information). This was compared with M vs. H for the lowest temperature measured to confirm the ground states. For 3 calculation by QMC of M vs. H is not possible owing to frustration within the tridecanuclear ring. Instead, the ground state was determined by assuming only two low-lying energy multiplets (S = 1/2 and S = 3/2) and calculating χT for this small subset of energy levels and comparing this value with observation.
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