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. 2008 Jul 5;64(Pt 8):o1390. doi: 10.1107/S1600536808019351
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)] = 0.038   w = 1/[σ2(Fo2) + (0.0556P)2 + 0.2388P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.111 (Δ/σ)max = 0.004
S = 1.04 Δρmax = 0.19 e Å3
2146 reflections Δρmin = −0.28 e Å3
179 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: 0.0200 (13)
Secondary atom site location: difference Fourier map