checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0949_90


Bond precision:
  S- O = 0.0022 A
Wavelength=0.71073



Cell:
a=7.3218(10)
b=7.3218(10)
c=16.881(3)



alpha=90
beta=90
gamma=120


Temperature: 
 90 K






Calculated
Reported


Volume
783.7(2)

783.7(2)


Space group
R -3 m     
R-3m       


Hall group
-R 3 2"    
-R 3 2"    

Moiety formula
Fe3 H6 O14 S2, 12(O0.08)

Fe3 H6 O14 S2, 12(O0.08)


Sum formula
Fe3 H6 O15 S2

Fe3 H6 O15 S2



Mr
477.74
477.72



Dx,g cm-3
3.037
3.037



Z
3
3



Mu (mm-1)
4.603
4.603



F000
708.0
708.0


F000'
712.28




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


Nref
252        
252        


Tmin,Tmax
0.699,0.692
0.710,0.710


Tmin'
0.685




Correction method= MULTI-SCAN




Data completeness= 1.000
Theta(max)= 27.470



R(reflections)= 0.0197(   249)
wR2(reflections)= 0.0524(   252)


S = 1.218
Npar= 27


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 ?) .......         O4     
Alert level C
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.33      
PLAT213_ALERT_2_C Atom O2              has ADP max/min Ratio .....       3.40 prola
PLAT213_ALERT_2_C Atom O3              has ADP max/min Ratio .....       3.80 oblat
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O2     -   H2O    ...       0.68 Ang. 
Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   H6 Fe3 O15 S2
            Atom count from _chemical_formula_moiety:H6 Fe3 O14.96 S2
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   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 04src0949_90 - ellipsoid plot





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