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. 2016 Mar 11;72(Pt 4):477–481. doi: 10.1107/S2056989016003777
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)] = 0.039 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.120 H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.0844P)2 + 0.9411P] where P = (Fo2 + 2Fc2)/3
3031 reflections (Δ/σ)max = 0.001
261 parameters Δρmax = 0.67 e Å3
2 restraints Δρmin = −1.08 e Å3