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. 2008 Nov 29;64(Pt 12):o2469. doi: 10.1107/S160053680803941X
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.045   w = 1/[σ2(Fo2) + (0.0565P)2 + 0.3435P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.116 (Δ/σ)max = 0.001
S = 1.11 Δρmax = 0.35 e Å3
4492 reflections Δρmin = −0.22 e Å3
282 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: 0.0129 (15)
Secondary atom site location: difference Fourier map