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. 2015 Aug 15;71(Pt 9):o661–o662. doi: 10.1107/S205698901501484X
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.034 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.084 w = 1/[σ2(Fo2) + (0.0458P)2 + 0.2154P] where P = (Fo2 + 2Fc2)/3
S = 1.04 (Δ/σ)max < 0.001
3157 reflections Δρmax = 0.18 e Å3
242 parameters Δρmin = −0.15 e Å3
4 restraints Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.0069 (11)