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 = 0.0077 A
Wavelength=0.71073



Cell:
a=25.1399(9)
b=4.5715(1)
c=25.8949(12)



alpha=90
beta=92.3760(15)
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
2973.47(19)

2973.47(19)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C13 H14 N4 O, 2(C6 F4 I2)

?


Sum formula
C25 H14 F8 I4 N4 O

C25 H14 F8 I4 N4 O



Mr
1046.00
1046.00



Dx,g cm-3
2.337
2.337



Z
4
4



Mu (mm-1)
4.270
4.270



F000
1936.0
1936.0


F000'
1929.47




h,k,lmax
30,5,31
30,5,31


Nref
2923        
2888        


Tmin,Tmax
0.815,0.918
0.317,0.919


Tmin'
0.224




Correction method= EMPIRICAL




Data completeness= 0.988
Theta(max)= 26.000



R(reflections)= 0.0392(  1987)
wR2(reflections)= 0.0606(  2888)


S = 0.923
Npar= 198


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
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.00 Ratio
PLAT431_ALERT_2_A Short Inter HL..A Contact  I2     ..  N1      ..       2.89 Ang. 
Alert level C
PLAT245_ALERT_2_C U(iso) H5      Smaller than U(eq) C5      by ...       0.02 AngSq
Alert level G
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.23 Ratio
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 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
   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
   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





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry