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. 2021 Sep 3;77(Pt 10):989–993. doi: 10.1107/S2056989021008823
Refinement on F2 H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0516P)2 + 0.144P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.036 (Δ/σ)max = 0.001
wR(F2) = 0.098 Δρmax = 0.17 e Å3
S = 1.02 Δρmin = −0.14 e Å3
2976 reflections Extinction correction: SHELXL-2014/7 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
242 parameters Extinction coefficient: 0.0034 (4)
2 restraints Absolute structure: Flack x determined using 1053 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.2 (2)
Hydrogen site location: mixed