checkCIF/PLATON report (basic structural check)

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





Datablock: 05src0190


Bond precision:
   C-C = 0.0031 A
Wavelength=0.71073



Cell:
a=8.4286(8)
b=24.3617(19)
c=16.835(3)



alpha=90
beta=90.141(9)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3456.8(7)

3456.8(7)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C20 H20 O4 S

C20 H20 O4 S


Sum formula
C20 H20 O4 S

C20 H20 O4 S



Mr
356.43
356.42



Dx,g cm-3
1.370
1.370



Z
8
8



Mu (mm-1)
0.209
0.209



F000
1504.0
1504.0


F000'
1505.71




h,k,lmax
10,31,21
10,31,21


Nref
7923        
4899        


Tmin,Tmax
0.985,0.992
0.951,0.992


Tmin'
0.951




Correction method= MULTI-SCAN




Data completeness= 0.618
Theta(max)= 27.500



R(reflections)= 0.0464(  3804)
wR2(reflections)= 0.1346(  4899)


S = 0.912
Npar= 459


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 A
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               4899
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         7923
           Completeness (_total/calc)             61.83%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.62      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.62      
   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   0 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
   3 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 13/08/2009; check.def file version of 12/08/2009

Datablock 05src0190 - ellipsoid plot





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