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. 2022 Apr 26;78(Pt 5):510–518. doi: 10.1107/S2056989022004157
Refinement on F2 0 constraints
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.053 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.138 w = 1/[σ2(Fo2) + (0.0554P)2 + 0.2441P] where P = (Fo2 + 2Fc2)/3
S = 1.01 (Δ/σ)max < 0.001
3343 reflections Δρmax = 0.20 e Å3
248 parameters Δρmin = −0.16 e Å3
4 restraints