checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0113


Bond precision:
   C-C = 0.0071 A
Wavelength=0.71073



Cell:
a=15.8650(12)
b=5.6205(4)
c=16.4742(12)



alpha=90
beta=106.779(4)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1406.45(18)
1406.45(18)


Space group
P 21/c     
P21/c      


Hall group
-P 2ybc    
 ?         

Moiety formula
C16 H17 F N4 O

?


Sum formula
C16 H17 F N4 O

C16 H17 F N4 O



Mr
300.34
300.34



Dx,g cm-3
1.418
1.418



Z
4
4



Mu (mm-1)
0.102
0.102



F000
632.0
632.0


F000'
632.27




h,k,lmax
20,7,21
20,7,21


Nref
3224        
3206        


Tmin,Tmax
0.994,0.999
0.958,0.999


Tmin'
0.957




Correction method= MULTI-SCAN




Data completeness= 0.994
Theta(max)= 27.480



R(reflections)= 0.1116(  1796)
wR2(reflections)= 0.2139(  3206)


S = 1.135
Npar= 199


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
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.112
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.127
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.13      
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large.       7.00      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
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

   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
   4 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 2009src0113 - ellipsoid plot





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