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. 2015 Sep 12;71(Pt 10):o721–o722. doi: 10.1107/S2056989015016199
Refinement on F2 Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.047 H-atom parameters constrained
wR(F2) = 0.113 w = 1/[σ2(Fo2) + (0.0488P)2 + 1.1669P] where P = (Fo2 + 2Fc2)/3
S = 1.03 (Δ/σ)max < 0.001
3444 reflections Δρmax = 0.26 e Å3
186 parameters Δρmin = −0.23 e Å3
0 restraints