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. 2022 Mar 15;78(Pt 4):392–398. doi: 10.1107/S2056989022002729
Refinement on F2 Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031 Hydrogen site location: mixed
wR(F2) = 0.088 H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0454P)2 + 1.8191P] where P = (Fo2 + 2Fc2)/3
7551 reflections (Δ/σ)max = 0.001
549 parameters Δρmax = 0.31 e Å3
17 restraints Δρmin = −0.43 e Å3