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. 2008 Jul 5;64(Pt 8):o1382. doi: 10.1107/S160053680801965X
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)] = 0.069 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.160   w = 1/[σ2(Fo2) + (0.0746P)2] where P = (Fo2 + 2Fc2)/3
S = 0.92 (Δ/σ)max < 0.001
3627 reflections Δρmax = 0.81 e Å3
215 parameters Δρmin = −0.71 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: 0.0119 (12)