checkCIF/PLATON report (basic structural check)

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





Datablock: 2008lsh119


Bond precision:
   C-C = 0.0020 A
Wavelength=0.71073



Cell:
a=8.2778(3)
b=7.0864(2)
c=14.7146(5)



alpha=90
beta=97.230(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
856.29(5)
856.29(5)


Space group
P 21/c     
P21/c      


Hall group
-P 2ybc    
 ?         

Moiety formula
C5 H7 N2, C2 F3 O2

C5 H7 N2 +, C2 F3 O2 -


Sum formula
C7 H7 F3 N2 O2

C7 H7 F3 N2 O2



Mr
208.15
208.15



Dx,g cm-3
1.615
1.615



Z
4
4



Mu (mm-1)
0.160
0.160



F000
424.0
424.0


F000'
424.35




h,k,lmax
10,9,19
10,9,19


Nref
1969        
1954        


Tmin,Tmax
0.951,0.959
0.947,0.960


Tmin'
0.947




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 27.490



R(reflections)= 0.0432(  1755)
wR2(reflections)= 0.1085(  1954)


S = 1.067
Npar= 140


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 C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.02      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C5 H7 N2                                                         
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   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 2008lsh119 - ellipsoid plot





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