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. 2017 May 26;73(Pt 6):880–885. doi: 10.1107/S2056989017007472
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)] = 0.032 H-atom parameters constrained
wR(F2) = 0.081 w = 1/[σ2(Fo2) + (0.0349P)2 + 0.1806P] where P = (Fo2 + 2Fc2)/3
S = 1.11 (Δ/σ)max < 0.001
2053 reflections Δρmax = 0.33 e Å3
138 parameters Δρmin = −0.21 e Å3
0 restraints Extinction correction: SHELXL2016 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.0117 (12)