Skip to main content
. 2008 Nov 22;64(Pt 12):i82–i83. doi: 10.1107/S1600536808037884
Refinement on F2 Hydrogen site location: difference Fourier map
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.040   w = 1/[σ2(Fo2) + (0.0419P)2 + 2.5644P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.099 (Δ/σ)max < 0.001
S = 1.12 Δρmax = 0.66 e Å3
2891 reflections Δρmin = −0.81 e Å3
191 parameters Extinction correction: none
1 restraint Absolute structure: Flack (1983), 1374 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.43 (3)
Secondary atom site location: difference Fourier map