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. 2018 Oct 19;74(Pt 11):1619–1623. doi: 10.1107/S2056989018014603
Refinement on F2 Hydrogen site location: mixed
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.029 w = 1/[σ2(Fo2) + (0.0215P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.058 (Δ/σ)max = 0.001
S = 1.02 Δρmax = 0.87 e Å3
2458 reflections Δρmin = −0.65 e Å3
117 parameters Absolute structure: Refined as an inversion twin
7 restraints Absolute structure parameter: −0.07 (4)
Primary atom site location: structure-invariant direct methods