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. 2022 Apr 26;78(Pt 5):510–518. doi: 10.1107/S2056989022004157
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)] = 0.043 w = 1/[σ2(Fo2) + (0.0386P)2 + 0.3231P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.106 (Δ/σ)max < 0.001
S = 1.05 Δρmax = 0.19 e Å3
3135 reflections Δρmin = −0.19 e Å3
251 parameters Extinction correction: SHELXL2018/3 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
5 restraints Extinction coefficient: 0.032 (3)
0 constraints