Refinement on F2
|
Secondary atom site location: difference Fourier map |
Least-squares matrix: full |
Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.045 |
H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.136 |
w = 1/[σ2(Fo2) + (0.0764P)2 + 0.1519P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 |
(Δ/σ)max < 0.001 |
1973 reflections |
Δρmax = 0.18 e Å−3
|
145 parameters |
Δρmin = −0.16 e Å−3
|
0 restraints |
Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
|
Primary atom site location: structure-invariant direct methods |
Extinction coefficient: 0.102 (10) |