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. 2012 Mar 24;68(Pt 4):o1157–o1158. doi: 10.1107/S1600536812011798
Refinement on F2 Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.060 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.156 H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.057P)2 + 0.839P] where P = (Fo2 + 2Fc2)/3
7990 reflections (Δ/σ)max = 0.001
503 parameters Δρmax = 0.33 e Å3
4 restraints Δρmin = −0.25 e Å3