checkCIF/PLATON report (basic structural check) 



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





Datablock: 03hur152




Bond precision:
   C-C = 0.0081 A
Wavelength=0.71073






Cell:
a=11.738(2)
b=12.1340(9)
c=15.537(2)





alpha=90
beta=90
gamma=90




Temperature: 
150 K









Calculated
Reported




Volume
2212.9(5)

2212.9(5)




Space group
P c a 21   
Pca2(1)    




Hall group
P 2c -2ac  
P 2c -2ac  


Moiety formula
C10 H14 O3 S2

?



Sum formula
C10 H14 O3 S2

C10 H14 O3 S2





Mr
246.35
246.33





Dx,g cm-3
1.479
1.479





Z
8
8





Mu (mm-1)
0.465
0.465





F000
1040.0
1040.0




F000'
1042.43






h,k,lmax
13,14,18
12,14,18




Nref
2015[  3867]
2762        




Tmin,Tmax






Tmin'








Correction method= Not given







Data completeness= 1.37/0.71
Theta(max)= 24.940






R(reflections)= 0.0576(  2573)
wR2(reflections)= 0.1412(  2762)





S = 1.161
Npar= 273





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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.90      
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...          ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...          ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...          ?

Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C10 H14 O3 S2                                                    
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C10 H14 O3 S2                                                    

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           24.94
           From the CIF: _reflns_number_total               2762
           Count of symmetry unique reflns         2015
           Completeness (_total/calc)            137.07%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       747
           Fraction of Friedel pairs measured     0.371
           Are heavy atom types Z>Si present        yes
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         58      
PLAT792_ALERT_1_G The Model has Chirality at C011    (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C015    (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C019    (Verify) ....          S      
PLAT792_ALERT_1_G The Model has Chirality at C025    (Verify) ....          S      

   4 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

  10 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
   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 03hur152 - ellipsoid plot







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