Chemistry Reference
In-Depth Information
a
C (3)
N (3)
S (1)
C (2)
N (1)
N (2)
C (1)
C (11)
b
C (3)
N (3)
S (1)
C (2)
N (1)
N (2)
C (1)
C (11)
Fig. 8 Residual density representation as contour plots in the molecular plane. (a) IAM refinement.
This model corresponds to the
first line
in Table
4
.(b) After multipole refinement. This model
corresponds to the
last line
in Table
4
.
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
In the example given here, the resulting residual density grids from an application
of the MEM to 23 K X-ray Mo-K
a
data from
a
-glycine in the space group
P
2
1
/
n
with
1.15
˚
1
[
16
] were subjected to an RDA. Residual density
grids from a MEM reconstruction with PDC for the whole unit cell were analyzed.
aresolutionofsin
y
/
l ¼
