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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)] = 0.074 w = 1/[σ2(Fo2) + (0.0554P)2 + 0.9198P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.169 (Δ/σ)max < 0.001
S = 1.00 Δρmax = 0.27 e Å3
6715 reflections Δρmin = −0.18 e Å3
507 parameters Extinction correction: SHELXL2018/3 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
45 restraints Extinction coefficient: 0.0029 (4)
0 constraints