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. 2022 Feb 8;78(Pt 3):297–305. doi: 10.1107/S2056989022000950
Refinement on F2 Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Hydrogen site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.068 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.189 w = 1/[σ2(Fo2) + (0.0726P)2 + 0.6085P] where P = (Fo2 + 2Fc2)/3
S = 1.11 (Δ/σ)max < 0.001
2201 reflections Δρmax = 0.26 e Å3
176 parameters Δρmin = −0.32 e Å3
1 restraint