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. 2007 Dec 6;64(Pt 1):o80–o81. doi: 10.1107/S1600536807061144
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.038   w = 1/[σ2(Fo2) + (0.0502P)2 + 0.2861P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.100 (Δ/σ)max < 0.001
S = 1.06 Δρmax = 0.22 e Å3
2860 reflections Δρmin = −0.25 e Å3
235 parameters Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.013 (3)
Secondary atom site location: difference Fourier map