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. 2017 Sep 29;73(Pt 10):1546–1550. doi: 10.1107/S2056989017013536
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)] = 0.030 Hydrogen site location: mixed
wR(F2) = 0.080 H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0406P)2 + 0.3136P] where P = (Fo2 + 2Fc2)/3
4597 reflections (Δ/σ)max = 0.001
247 parameters Δρmax = 0.75 e Å3
0 restraints Δρmin = −0.34 e Å3