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. 2014 Apr 30;70(Pt 5):o621. doi: 10.1107/S1600536814008770
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.038 w = 1/[σ2(Fo2) + (0.0732P)2 + 0.1165P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.111 (Δ/σ)max = 0.001
S = 1.05 Δρmax = 0.16 e Å3
4460 reflections Δρmin = −0.14 e Å3
330 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0020 (3)
Primary atom site location: structure-invariant direct methods Absolute structure: Flack (1983); 1925 Friedel pairs
Secondary atom site location: difference Fourier map Absolute structure parameter: 0.2 (2)