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 = 0.0049 A
Wavelength=0.71073



Cell:
a=5.4663(2)
b=17.8280(12)
c=8.1473(5)



alpha=90
beta=90.423(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
793.96(8)

793.96(8)


Space group
P 21       
P21        


Hall group
P 2yb      
P 2yb      

Moiety formula
C15 H20 O5 S

C15 H20 O5 S


Sum formula
C15 H20 O5 S

C15 H20 O5 S



Mr
312.38
312.37



Dx,g cm-3
1.307
1.307



Z
2
2



Mu (mm-1)
0.222
0.222



F000
332.0
332.0


F000'
332.42




h,k,lmax
6,21,9
6,21,9


Nref
1457[  2815]
2685        


Tmin,Tmax
0.961,0.978
0.937,0.978


Tmin'
0.936




Correction method= MULTI-SCAN




Data completeness= 1.84/0.95
Theta(max)= 25.020



R(reflections)= 0.0418(  2315)
wR2(reflections)= 0.1301(  2685)


S = 0.761
Npar= 194


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
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.761
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.02
           From the CIF: _reflns_number_total               2685
           Count of symmetry unique reflns         1457
           Completeness (_total/calc)            184.28%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1228
           Fraction of Friedel pairs measured     0.843
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.13      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 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
   3 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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