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. 2019 Sep 20;75(Pt 10):1494–1506. doi: 10.1107/S2056989019012702
Refinement on F2 H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0532P)2 + 0.3843P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.032 (Δ/σ)max < 0.001
wR(F2) = 0.086 Δρmax = 0.25 e Å3
S = 1.08 Δρmin = −0.30 e Å3
2428 reflections Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
198 parameters Extinction coefficient: 0.023 (2)
1 restraint Absolute structure: Classical Flack method preferred over Parsons because s.u. lower
Primary atom site location: difference Fourier map Absolute structure parameter: 0.11 (7)
Hydrogen site location: mixed