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. 2009 Nov 4;65(Pt 12):m1505. doi: 10.1107/S1600536809045292
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.022 w = 1/[σ2(Fo2) + (0.0174P)2 + 0.2008P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.053 (Δ/σ)max = 0.001
S = 1.09 Δρmax = 0.21 e Å3
2149 reflections Δρmin = −0.24 e Å3
176 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0120 (11)
Primary atom site location: structure-invariant direct methods Absolute structure: Flack (1983), 869 Friedel pairs
Secondary atom site location: difference Fourier map Flack parameter: 0.011 (13)