checkCIF/PLATON report (basic structural check)

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





Datablock: s92


Bond precision:
   C-C = 0.0019 A
Wavelength=0.71073



Cell:
a=13.4814(3)
b=7.2705(2)
c=17.7911(4)



alpha=90
beta=94.266(1)
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
1738.99(7)

1738.99(7)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C20 H20 O6

?


Sum formula
C20 H20 O6

C20 H20 O6



Mr
356.36
356.36



Dx,g cm-3
1.361
1.361



Z
4
4



Mu (mm-1)
0.101
0.101



F000
752.0
752.0


F000'
752.44




h,k,lmax
16,8,21
16,8,21


Nref
3078        
3064        


Tmin,Tmax
0.975,0.980
0.975,0.980


Tmin'
0.975




Correction method= EMPIRICAL




Data completeness= 0.995
Theta(max)= 25.030



R(reflections)= 0.0349(  2597)
wR2(reflections)= 0.0919(  3064)


S = 1.041
Npar= 316


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
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.70      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.16 Ratio
Alert level G
PLAT793_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C19     (Verify) ....          R      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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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