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. 2008 Nov 20;64(Pt 12):o2371. doi: 10.1107/S1600536808036982
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.053   w = 1/[σ2(Fo2) + (0.084P)2 + 0.0301P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.156 (Δ/σ)max = 0.003
S = 1.02 Δρmax = 0.20 e Å3
2974 reflections Δρmin = −0.18 e Å3
224 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.023 (3)
Secondary atom site location: difference Fourier map