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 = 0.0020 A |
Wavelength=0.71073 |
| Cell: |
a=8.6272(2) |
b=16.6121(4) |
c=11.2470(3) |
|
alpha=90 |
beta=107.452(1) |
gamma=90 |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
1537.68(7)
|
1537.68(7) |
| Space group |
P 21/n |
P2(1)/n |
| Hall group |
-P 2yn |
-P 2yn |
| Moiety formula |
C13 H19 N2, F6 P
|
?
|
| Sum formula |
C13 H19 F6 N2 P
|
C13 H19 F6 N2 P
|
| Mr |
348.27 |
348.27
|
| Dx,g cm-3 |
1.504 |
1.504
|
| Z |
4 |
4
|
| Mu (mm-1) |
0.239 |
0.239
|
| F000 |
720.0 |
720.0 |
| F000' |
720.93
|
|
| h,k,lmax |
11,21,14 |
11,21,14 |
| Nref |
3528 |
3482 |
| Tmin,Tmax |
0.922,0.949 |
0.923,0.949 |
| Tmin' |
0.922 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.987 |
Theta(max)= 27.490 |
| R(reflections)= 0.0388( 2864) |
wR2(reflections)= 0.1089( 3482) |
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
PLAT214_ALERT_2_B Atom F4' (Anion/Solvent) ADP max/min Ratio 5.10 prola
Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.24
PLAT432_ALERT_2_C Short Inter X...Y Contact C7 .. F4' .. 2.94 Ang.
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P1
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C13 H19 N2
Alert level G
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 36.00 Perc.
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
4 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
3 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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