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 = 0.0028 A
Wavelength=0.71073



Cell:
a=6.5051(13)
b=10.758(2)
c=16.079(3)



alpha=100.36(3)
beta=101.24(3)
gamma=93.97(3)


Temperature: 
150 K






Calculated
Reported


Volume
1079.3(4)

1079.3(4)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C20 H22 N4 O4, C H2 Cl2

?


Sum formula
C21 H24 Cl2 N4 O4

C21 H24 Cl2 N4 O4



Mr
467.34
467.34



Dx,g cm-3
1.438
1.438



Z
2
2



Mu (mm-1)
0.337
0.337



F000
488.0
488.0


F000'
488.78




h,k,lmax
8,13,20
8,13,20


Nref
4967        
4955        


Tmin,Tmax
0.984,0.993
0.877,0.993


Tmin'
0.874




Correction method= EMPIRICAL




Data completeness= 0.998
Theta(max)= 27.500



R(reflections)= 0.0449(  3418)
wR2(reflections)= 0.1182(  4955)


S = 1.035
Npar= 283


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
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.07 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C11    --  C12     ..       5.09 su   
Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT793_ALERT_4_G The Model has Chirality at C10     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C11     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C15     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C16     (Verify) ....          R      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   5 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 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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