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. 2024 Oct 11;80(Pt 11):1146–1150. doi: 10.1107/S2056989024009794
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)] = 0.047 w = 1/[σ2(Fo2) + (0.0609P)2 + 0.410P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.133 (Δ/σ)max < 0.001
S = 1.06 Δρmax = 0.38 e Å3
4366 reflections Δρmin = −0.39 e Å3
382 parameters Extinction correction: SHELXL2019/2 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
282 restraints Extinction coefficient: 0.0009 (3)
Primary atom site location: structure-invariant direct methods