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. 2021 Oct 21;77(Pt 11):1135–1139. doi: 10.1107/S2056989021010689
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)] = 0.020 Hydrogen site location: mixed
wR(F2) = 0.051 H atoms treated by a mixture of independent and constrained refinement
S = 1.11 w = 1/[σ2(Fo2) + (0.0289P)2 + 0.2845P] where P = (Fo2 + 2Fc2)/3
2492 reflections (Δ/σ)max < 0.001
160 parameters Δρmax = 0.37 e Å3
2 restraints Δρmin = −0.95 e Å3
0 constraints