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. 2008 Nov 22;64(Pt 12):o2420. doi: 10.1107/S1600536808037872
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.044   w = 1/[σ2(Fo2) + (0.1002P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.126 (Δ/σ)max = 0.001
S = 1.05 Δρmax = 0.30 e Å3
2413 reflections Δρmin = −0.60 e Å3
173 parameters Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.00084 (17)
Secondary atom site location: difference Fourier map