checkCIF/PLATON report (basic structural check)

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





Datablock: 03src0204


Bond precision:
   C-C = 0.0051 A
Wavelength=0.71073



Cell:
a=21.0514(3)
b=7.0276(1)
c=24.2942(3)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3594.10(8)

3594.10(8)


Space group
P b c a    
Pbca       


Hall group
-P 2ac 2ab 
-P 2ac 2ab 

Moiety formula
C7 H10 N2 O2 S, C6 F4 I2

?


Sum formula
C13 H10 F4 I2 N2 O2 S

C13 H10 F4 I2 N2 O2 S



Mr
588.10
588.09



Dx,g cm-3
2.174
2.174



Z
8
8



Mu (mm-1)
3.663
3.663



F000
2208.0
2208.0


F000'
2202.58




h,k,lmax
27,9,31
27,9,31


Nref
4119        
4114        


Tmin,Tmax
0.458,0.557
0.322,0.592


Tmin'
0.229




Correction method= MULTI-SCAN




Data completeness= 0.999
Theta(max)= 27.490



R(reflections)= 0.0322(  3747)
wR2(reflections)= 0.0785(  4114)


S = 1.083
Npar= 220


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
PLAT431_ALERT_2_A Short Inter HL..A Contact  I1     ..  S1      ..       3.22 Ang. 
PLAT431_ALERT_2_A Short Inter HL..A Contact  I2     ..  S1      ..       3.22 Ang. 
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.29 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C7 H10 N2 O2 S                                                   
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       7.71      
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   4 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 03src0204 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry