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. 2022 Mar 29;7(Pt 3):x220304. doi: 10.1107/S2414314622003042
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) + (0.0409P)2 + 0.6347P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.131 (Δ/σ)max = 0.001
S = 1.03 Δρmax = 0.40 e Å3
5958 reflections Δρmin = −0.26 e Å3
245 parameters Extinction correction: SHELXL2018/3 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0070 (15)
Primary atom site location: dual