checkCIF/PLATON report (basic structural check)

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





Datablock: 2009sjc0001


Bond precision:
   C-C = 0.0016 A
Wavelength=0.71073



Cell:
a=3.7477(1)
b=10.0209(3)
c=12.8933(3)



alpha=90
beta=91.718(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
483.99(2)
483.99(2)


Space group
P 21/c     
P2(1)/c    


Hall group
-P 2ybc    
 ?         

Moiety formula
C12 H6 N4

?


Sum formula
C12 H6 N4

C12 H6 N4



Mr
206.21
206.21



Dx,g cm-3
1.415
1.415



Z
2
2



Mu (mm-1)
0.091
0.091



F000
212.0
212.0


F000'
212.07




h,k,lmax
4,13,16
4,13,16


Nref
1106        
1106        


Tmin,Tmax
0.996,0.998
0.956,0.998


Tmin'
0.956




Correction method= MULTI-SCAN




Data completeness= 1.000
Theta(max)= 27.490



R(reflections)= 0.0583(  1025)
wR2(reflections)= 0.1361(  1106)


S = 1.098
Npar= 74


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
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -0.528
            Test value =     -0.525
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.058
            Additional refinement cycles may be required.
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.06      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     --  C6      ..       5.07 su   
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C5     -   C6     ...       1.45 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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 12/11/2008; check.def file version of 12/11/2008

Datablock 2009sjc0001 - ellipsoid plot





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