checkCIF/PLATON report (basic structural check)

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





Datablock: 2008src1282


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



Cell:
a=9.2292(5)
b=5.7759(3)
c=19.7467(12)



alpha=90
beta=102.396(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1028.10(10)
1028.10(10)


Space group
P 21/c     
P21/c      


Hall group
-P 2ybc    
 ?         

Moiety formula
C11 H15 N3 O

?


Sum formula
C11 H15 N3 O

C11 H15 N3 O



Mr
205.26
205.26



Dx,g cm-3
1.326
1.326



Z
4
4



Mu (mm-1)
0.088
0.088



F000
440.0
440.0


F000'
440.16




h,k,lmax
11,7,25
11,7,25


Nref
2357        
2349        


Tmin,Tmax
0.993,0.999
0.990,0.999


Tmin'
0.990




Correction method= MULTI-SCAN




Data completeness= 0.997
Theta(max)= 27.480



R(reflections)= 0.0827(  1518)
wR2(reflections)= 0.1620(  2349)


S = 1.107
Npar= 137


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
PLAT410_ALERT_2_C Short Intra H...H Contact  H5     ..  H8B     ..       1.98 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      1.000
            Tmax scaled      0.999 Tmin scaled      0.990
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   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 2008src1282 - ellipsoid plot





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