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. 2018 Oct 19;74(Pt 11):1619–1623. doi: 10.1107/S2056989018014603
Refinement on F2 H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0274P)2] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.028 (Δ/σ)max = 0.001
wR(F2) = 0.062 Δρmax = 0.60 e Å3
S = 1.03 Δρmin = −0.38 e Å3
2232 reflections Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
128 parameters Extinction coefficient: 0.019 (3)
9 restraints Absolute structure: Flack x determined using 908 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods Absolute structure parameter: −0.022 (11)
Hydrogen site location: mixed