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. 2011 Jan 15;67(Pt 2):o403–o404. doi: 10.1107/S1600536811001589
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.065 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.166 w = 1/[σ2(Fo2) + (0.0659P)2 + 0.5295P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max = 0.001
5845 reflections Δρmax = 0.38 e Å3
284 parameters Δρmin = −0.30 e Å3
2 restraints Extinction correction: SHELXTL (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.0163 (19)