cell: 11.370 11.370 20.496 90.00 90.00 120.00 click here for the .p4p-file or the .hkl-file
SPACE GROUP DETERMINATION
Crystal system H and Lattice type P selected
Mean |E*E-1| = 0.529 [expected .968
centrosym and .736 non-centrosym]
Systematic absence exceptions:
| 61/65 | 62=31 | 63 | -c- | --c | |
| N | 15 | 12 | 9 | 553 | 301 |
| N I>3sigma | 1 | 1 | 1 | 535 | 279 |
| <I> | 1.3 | 1.3 | 1.4 | 265.5 | 253.1 |
| <I/sigma> | 1.1 | 1.1 | 1.3 | 42.6 | 40.3 |
| Opt. | Space Gr. | CSD | R(int) | N(eq) | Syst.Abs. | CFOM |
| [A] | P61 | 62 | 0.061 | 5574 | 1.3/ 34.8 | 6.18 |
| [B] | P65 | 62 | 0.061 | 5574 | 1.3/ 34.8 | 6.18 |
| [C] | P6122 | 20 | 0.149 | 5954 | 1.3/ 34.8 | 85.55 |
| [D] | P6522 | 20 | 0.149 | 5954 | 1.3/ 34.8 | 85.55 |
Patterson in P61:
1 Cs
click here for the derivation
of the twin law
...
TWIN 0 1 0 1 0 0 0 0 -1
BASF .4
...
Difference Fourier with these coordinates:
| without Twin
for the.ins-file click here |
with TWIN
for the .ins-file click here |
|
| R1(F > 4sigma(F)) | 0.245 | 0.133 |
| wR2 (all data) | 0.617 | 0.384 |
| K2 | 0.355(9) | |
| E-density | only few peaks | nearly the whole structure interpretable |
R1 = 0.022
wR2 = 0.057
K2 = 0.341(1)
** Possible racemic twinning or
wrong absolute structure - try TWIN refinement**
for an explanation click here
Flack x: 0.87(5)
Perhaps four twin domains with following indices:
| h k l | |
| k h -l | TWIN matrix |
| -h -k -l | Racemic twinning |
| -k -h l | TWIN matrix and racemic twinning |
TWIN 0 1 0 1 0 0 0 0 -1 -4
BASF .2 .2 .2
...
| Parameter | Value | s.u. | Indices |
| K1 | 1-(K2+K3+K4) | h, k, l | |
| K2 | 0.00395 | 0.02478 | k, h, -l |
| K3 | 0.69754 | 0.03486 | -h, -k, -l |
| K4 | 0.33611 | 0.02478 | -k, -h, l |
correct space group P65:
...
MOVE 1 1 1 -1
TWIN 0 1 0 1 0 0 0 0 -1
BASF .4
...
Comparison of Different Refinements
| A: | Space group P61 | .ins-file |
| TWIN 0 1 0 1 0 0 0 0 -1 | ||
| B: | Space group P61 | .ins-file |
| TWIN 0 -1 0 -1 0 0 0 0 1 | ||
| C: | Space group P65 | .ins-file |
| TWIN 0 -1 0 -1 0 0 0 0 1 | ||
| D: | Space group P65 | .ins-file |
| TWIN 0 1 0 1 0 0 0 0 -1 |
| R1 | wR2 | K2 | Flack x | s.u. (C - C) | |
| A | 0.022 | 0.057 | 0.341(1) | 0.87(5) | 0.011 - 0.013 |
| B | 0.021 | 0.054 | 0.341(1) | 0.35(3) | 0.010 - 0.012 |
| C | 0.020 | 0.049 | 0.340(1) | 0.09(3) | 0.009 - 0.011 |
| D | 0.018 | 0.046 | 0.340(1) | -0.03(4) | 0.008 - 0.010 |