checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report





Datablock: 2008lsh093


Bond precision:
   C-C = 0.0028 A
Wavelength=0.71073



Cell:
a=13.3567(4)
b=7.6145(3)
c=11.0805(3)



alpha=90
beta=110.890(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1052.86(6)
1052.86(6)


Space group
P 21/c     
P21/c      


Hall group
-P 2ybc    
 ?         

Moiety formula
C8 H12 N, C2 F3 O2

C8 H12 N +, C2 F3 O2 -


Sum formula
C10 H12 F3 N O2

C10 H12 F3 N O2



Mr
235.21
235.21



Dx,g cm-3
1.484
1.484



Z
4
4



Mu (mm-1)
0.137
0.137



F000
488.0
488.0


F000'
488.38




h,k,lmax
17,9,14
17,9,14


Nref
2412        
2407        


Tmin,Tmax
0.984,0.995
0.984,0.994


Tmin'
0.984




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.500



R(reflections)= 0.0476(  1834)
wR2(reflections)= 0.1100(  2407)


S = 1.046
Npar= 159


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 G
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 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 25/02/2009; check.def file version of 25/02/2009

Datablock 2008lsh093 - ellipsoid plot





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