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. 2010 Jan 9;66(Pt 2):o322. doi: 10.1107/S1600536809055597
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)] = 0.043 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.103 w = 1/[σ2(Fo2) + (0.067P)2] where P = (Fo2 + 2Fc2)/3
S = 1.10 (Δ/σ)max = 0.004
1768 reflections Δρmax = 0.24 e Å3
142 parameters Δρmin = −0.34 e Å3
1 restraint Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.354 (18)