Structure of aniline
cell: 21.645 5.833 8.319 90 101.12 90 for the .p4p-file click here
no problems in determining the space group: P21/c for the .hkl-file click here
no problems in solving and refining the structure
R1 = 0.071 for 1505 Fo > 4sigma (Fo)
wR2 = 0.198 for all 1790 data
Analysis of variance for reflections employed in refinement, K = Mean[Fo2] / Mean[Fc2] for group
| Fc/Fc(max) | 0.000 | 0.009 | 0.017 | 0.026 | 0.036 | 0.047 |
| Number in group | 197 | 164 | 178 | 188 | 173 | ... |
| GooF | 1.663 | 1.428 | 1.579 | 1.611 | 1.174 | ... |
| K | 6.815 | 1.807 | 1.486 | 1.246 | 1.096 | ... |
s.u. (C - C): 0.004 - 0.005
Residual density maximum: 0.26
e/Å3
SEARCH FOR HIGHER METRIC SYMMETRY
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Opt. A: FOM = 0.041°
orthorhombic C R(int) = 0.300
[ 5707]
Cell: 8.319
42.477 5.833 90.00 90.00
90.04 V: 2061.20
Matrix: 0.00 0.00 1.00
2.00 0.00 1.00 0.00 1.00 0.00
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Opt. B: FOM = 0.000°
monoclinic P R(int) =
0.110 [ 4798]
Cell: 8.319 5.833
21.639 90.00 101.04 90.00
V: 1030.60
Matrix: 0.00 0.00 1.00
0.00 1.00 0.00 -1.00 0.00 -1.00
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Mean |E*E-1| = 0.922
[expected .968 centrosym and .736 non-centrosym]
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| Inverse of the last | XPREP | ||
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Check, if the matrix is sensible:
1. The matrix must transform the cell into an equivalent cell.
2. The matrix must not be a symmetry operator of the Laue group of the structure.
3. The refinement of the BASF factors is reasonable (i.e.
the value is in between 0 and 1 and the
s.u. is relatively small).
4. The commands TWIN and BASF must improve the refinement.
...
TWIN 1 0 1 0 -1 0 0 0 -1
BASF .2
...
Comparison of the results:
| without TWIN
for the .ins-file click here |
withTWIN
for the .ins-file click here |
|
| R1 (F>4sigma(F)) | 0.071 | 0.047 |
| wR2 (all data) | 0.198 | 0.123 |
| K2 | - | 0.0734(1) |
| Res. electron density | 0.26 | 0.20 |
| s.u.(C - C) | 0.004 - 0.005 | 0.003 |
| K (weakest reflections) | 6.815 | 0.956 |