checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s92




Bond precision:
   C-C = 0.0044 A
Wavelength=0.71073






Cell:
a=31.7811(10)
b=4.5281(1)
c=14.8008(6)





alpha=90
beta=99.8140(11)
gamma=90




Temperature: 
150 K









Calculated
Reported




Volume
2098.78(12)

2098.78(12)




Space group
C 2/c      
C2/c       




Hall group
-C 2yc     
-C 2yc     


Moiety formula
C13 H14 N4 O, C6 F4 I2

?



Sum formula
C19 H14 F4 I2 N4 O

C19 H14 F4 I2 N4 O





Mr
644.14
644.14





Dx,g cm-3
2.039
2.039





Z
4
4





Mu (mm-1)
3.050
3.050





F000
1224.0
1224.0




F000'
1220.80






h,k,lmax
38,5,18
38,5,18




Nref
2063        
1955        




Tmin,Tmax
0.700,0.783
0.658,0.792




Tmin'
0.627







Correction method= EMPIRICAL







Data completeness= 0.948
Theta(max)= 25.990






R(reflections)= 0.0288(  1721)
wR2(reflections)= 0.0737(  1955)





S = 0.980
Npar= 145





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     ..  N1      ..       2.90 Ang. 

Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.99
           From the CIF: _diffrn_reflns_theta_full          25.99
           From the CIF: _reflns_number_total               1955
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2063
           Completeness (_total/calc)             94.76%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.16      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C6 F4 I2                                                         

Alert level G
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.19 Ratio

   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 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
   3 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 13/08/2009; check.def file version of 12/08/2009


Datablock s92 - ellipsoid plot







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