checkCIF/PLATON report (basic structural check)

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





Datablock: 03src0209


Bond precision:
   C-C = 0.0033 A
Wavelength=0.71073



Cell:
a=11.9007(4)
b=12.8521(4)
c=14.6202(5)



alpha=109.852(2)
beta=90.743(2)
gamma=92.775(2)


Temperature: 
120 K






Calculated
Reported


Volume
2099.76(12)

2099.76(12)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C24 H22 N2 O4 S

C24 H22 N2 O4 S


Sum formula
C24 H22 N2 O4 S

C24 H22 N2 O4 S



Mr
434.51
434.50



Dx,g cm-3
1.375
1.374



Z
4
4



Mu (mm-1)
0.189
0.189



F000
912.0
912.0


F000'
912.90




h,k,lmax
14,15,17
14,15,17


Nref
7420        
7393        


Tmin,Tmax
0.934,0.981
0.911,0.981


Tmin'
0.910




Correction method= MULTI-SCAN




Data completeness= 0.996
Theta(max)= 25.020



R(reflections)= 0.0432(  5463)
wR2(reflections)= 0.1202(  7393)


S = 0.951
Npar= 560


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  H34A   ..  H37     ..       1.99 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C24 H22 N2 O4 S                                                  
Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C24     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C48     
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C33     (Verify) ....          S      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   1 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
   5 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 03src0209 - ellipsoid plot





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