checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
| Bond precision: |
C-C = 0.0021 A |
Wavelength=0.71073 |
| Cell: |
a=10.8992(3) |
b=11.7190(4) |
c=11.5030(3) |
|
alpha=90 |
beta=94.630(2) |
gamma=90 |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
1464.46(7)
|
1464.46(7) |
| Space group |
P 21/n |
P2(1)/n |
| Hall group |
-P 2yn |
-P 2yn |
| Moiety formula |
C12 H17 N2, F6 P
|
?
|
| Sum formula |
C12 H17 F6 N2 P
|
C12 H17 F6 N2 P
|
| Mr |
334.25 |
334.25
|
| Dx,g cm-3 |
1.516 |
1.516
|
| Z |
4 |
4
|
| Mu (mm-1) |
0.248 |
0.248
|
| F000 |
688.0 |
688.0 |
| F000' |
688.92
|
|
| h,k,lmax |
14,15,14 |
14,15,14 |
| Nref |
3351 |
3298 |
| Tmin,Tmax |
0.920,0.933 |
0.886,0.934 |
| Tmin' |
0.883 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.984 |
Theta(max)= 27.470 |
| R(reflections)= 0.0372( 2778) |
wR2(reflections)= 0.0983( 3298) |
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level B
PLAT213_ALERT_2_B Atom F6' has ADP max/min Ratio ..... 5.00 prola
Alert level C
PLAT213_ALERT_2_C Atom F5' has ADP max/min Ratio ..... 3.10 prola
PLAT220_ALERT_2_C Large Non-Solvent F Ueq(max)/Ueq(min) ... 3.33 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P1
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.24
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C12 H17 N2
Alert level G
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 16.00 Perc.
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
|
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF.
These basic checks will be run on all CIFs submitted for publication in
IUCr journals (Acta Crystallographica, Journal of Applied Crystallography,
Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, you should make sure that
full publication
checks are run on the final version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.
|
PLATON version of 13/08/2009; check.def file version of 12/08/2009
| Datablock s92 - ellipsoid plot |
|
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