checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0462


Bond precision:
   C-C = 0.0030 A
Wavelength=0.71073



Cell:
a=4.9556(1)
b=15.8959(4)
c=15.8659(4)



alpha=90
beta=92.257(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1248.85(5)
1248.85(5)


Space group
P 21/n     
P21/n      


Hall group
-P 2yn     
 ?         

Moiety formula
C15 H11 N3 O2

?


Sum formula
C15 H11 N3 O2

C15 H11 N3 O2



Mr
265.27
265.27



Dx,g cm-3
1.411
1.411



Z
4
4



Mu (mm-1)
0.097
0.097



F000
552.0
552.0


F000'
552.24




h,k,lmax
6,20,20
6,20,20


Nref
2877        
2865        


Tmin,Tmax
0.992,0.996
0.938,0.996


Tmin'
0.937




Correction method= MULTI-SCAN




Data completeness= 0.996
Theta(max)= 27.480



R(reflections)= 0.0617(  2147)
wR2(reflections)= 0.1322(  2865)


S = 1.080
Npar= 182


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
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C10    -   C17    ...       1.43 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H6     ..  H6      ..       2.13 Ang. 
PLAT063_ALERT_4_C Crystal Probably too Large for Beam Size .......       0.67 mm   
Alert level G
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   2 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
   0 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  09/04/2009; check.def file version of 08/04/2009

Datablock 2009src0462 - ellipsoid plot





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