| Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
| Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.The structure was solved by direct methods (SHELXS97) and expanded using Fourier techniques. All non-H atoms were refined anisotropically.All of the C-bound H atoms are observable from difference Fourier map but are all placed at geometrical positions with C—H = 0.93 and 0.96Å for phenyl and methyl H-atoms. All C-bound H-atoms are refined using riding model with Uiso(H) = 1.2Ueq(Carrier). Both the N– and O-bound H-atoms were located from difference Fourier map and refined isotropically.Highest peak is 0.20 at (0.0792, 0.5848, 0.1447) [0.83Å from Hl4C] Deepest hole is -0.23 at (0.0397, 0.8302, 0.0937) [0.74Å from Sl] |