checkCIF/PLATON report (basic structural check) 



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





Datablock: 2005src0284




Bond precision:
   C-C = 0.0126 A
Wavelength=0.71073






Cell:
a=10.1353(15)
b=15.4448(13)
c=15.877(2)





alpha=90
beta=90.491(13)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
2485.3(5)

2485.3(6)




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




Hall group
-P 2yn     
-P 2yn     


Moiety formula
C6 Al Na O12, C10 H8 S8, O

?



Sum formula
C16 H8 Al Na O13 S8

C16 H11 AL NA O13 S8





Mr
714.75
717.70





Dx,g cm-3
1.910
1.918





Z
4
4





Mu (mm-1)
0.839
0.839





F000
1440.0
1452.0




F000'
1445.01






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




Nref
5692        
5672        




Tmin,Tmax
0.923,0.959
0.913,0.959




Tmin'
0.912







Correction method= MULTI-SCAN







Data completeness= 0.996
Theta(max)= 27.480






R(reflections)= 0.0966(  4196)
wR2(reflections)= 0.2253(  5672)





S = 1.242
Npar= 424





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
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O51     

Alert level B
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         13      

Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O11     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O13     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O31     
PLAT430_ALERT_2_C Short Inter D...A Contact  O14    ..  O51     ..       2.85 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  S6     ..  C21     ..       3.23 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C16 H11 Al1 Na1 O13 S8
            Atom count from the _atom_site data:  C16 H8 Al1 Na1 O13 S8
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C16 H11 Al Na O13 S8
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         64.00     64.00    0.00
           H         44.00     32.00   12.00
           Al         4.00      4.00    0.00
           Na         4.00      4.00    0.00
           O         52.00     52.00    0.00
           S         32.00     32.00    0.00
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      36.95      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      24.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        277      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   1 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 2005src0284 - ellipsoid plot







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