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. 2017 Nov 7;73(Pt 12):1840–1844. doi: 10.1107/S2056989017015997
Refinement on F2 Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.030 Hydrogen site location: difference Fourier map
wR(F2) = 0.079 H atoms treated by a mixture of independent and constrained refinement
S = 1.11 w = 1/[σ2(Fo2) + (0.0445P)2 + 0.3065P] where P = (Fo2 + 2Fc2)/3
2789 reflections (Δ/σ)max = 0.001
176 parameters Δρmax = 0.54 e Å3
8 restraints Δρmin = −0.24 e Å3
Primary atom site location: structure-invariant direct methods