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. 2015 Jan 17;71(Pt 2):m28–m29. doi: 10.1107/S2056989015000584
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.029 w = 1/[σ2(Fo2) + (0.0237P)2 + 4.6956P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.075 (Δ/σ)max = 0.001
S = 1.15 Δρmax = 1.44 e Å3
2397 reflections Δρmin = −1.02 e Å3
137 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1 restraint Extinction coefficient: 0.0082 (3)
Primary atom site location: structure-invariant direct methods Absolute structure: Flack (1983), 1149 Freidel pairs.
Secondary atom site location: difference Fourier map Absolute structure parameter: 0.034 (12)