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 = 0.0031 A
Wavelength=0.71073



Cell:
a=10.8197(5)
b=11.9252(7)
c=11.2662(6)



alpha=90
beta=92.577(4)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1452.18(13)

1452.17(13)


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
1.529
1.529



Z
4
4



Mu (mm-1)
0.250
0.250



F000
688.0
688.0


F000'
688.92




h,k,lmax
10,11,11
10,11,11


Nref
1475        
1469        


Tmin,Tmax
0.861,0.905
0.865,0.907


Tmin'
0.861




Correction method= MULTI-SCAN




Data completeness= 0.996
Theta(max)= 20.610



R(reflections)= 0.0386(  1366)
wR2(reflections)= 0.1051(  1469)


S = 1.280
Npar= 194


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 A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4953
Alert level B
REFNR01_ALERT_3_B  Ratio of reflections to parameters is < 8 for a
            centrosymmetric structure
            sine(theta)/lambda                0.4953
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   7.5722
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       7.57      
Alert level G
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 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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