Chemistry Reference
In-Depth Information
Additionally, for a comparison the percentage of features of an ideal data set of
structure factors, with the same resolution and a comparable number of gross
residual electrons, are calculated, too. The gross residual electrons are then caused
a
fractal dimension (d
f
)
vs.
residual density (
ρ
0
)
3.0
2.0
1.0
-1.0
- 0.9
- 0.8 - 0.7 - 0.6 - 0.5 - 0.4 - 0.3 - 0.2 - 0.1 0.0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1.0
ρ
0
[eÅ
-3
]
b
N (3)
S (1)
N (1)
N (2)
Fig. 5 Effect of the truncation of the experimental resolution on the difference density maps.
Left
: RDA-plots for the whole unit cell.
Right
: Contour plots through the molecular plane.
Blue
solid lines
: positive residual density,
red dashed lines
: negative residual density,
gray dotted
lines
: zero residual density. The contour spacing is 0.1 e
˚
3
. Resolution 1.14 (a, b), 1.00 (c, d),
0.80 (e, f)
˚
1
