checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: 2005src1566gsq




Bond precision:
   C-C = 0.0098 A
Wavelength=0.71073






Cell:
a=24.595(2)
b=24.595(2)
c=48.278(6)





alpha=90
beta=90
gamma=120




Temperature: 
120 K









Calculated
Reported




Volume
25291(4)

25293(4)




Space group
R -3       
R-3        




Hall group
-R 3       
-R 3       


Moiety formula
C47.88 H59.85 F6 Fe4 Ga4 O7.98, 3(C32 H12 B F24)

?



Sum formula
C143.88 H95.85 B3 F78 Fe4 Ga4 O7.98

C144 H96 B3 F78 FE4 GA4 O8





Mr
3968.45
3970.92





Dx,g cm-3
1.563
1.564





Z
6
6





Mu (mm-1)
1.099
1.100





F000
11805.5
11814.0




F000'
11829.75






h,k,lmax
31,31,62
31,31,62




Nref
12895        
12842        




Tmin,Tmax
0.876,0.936
0.861,0.937




Tmin'
0.857







Correction method= MULTI-SCAN







Data completeness= 0.996
Theta(max)= 27.480






R(reflections)= 0.0974(  9642)
wR2(reflections)= 0.2270( 12842)





S = 1.141
Npar= 1273





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
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C48     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C58     
PLAT432_ALERT_2_A Short Inter X...Y Contact  F142   ..  C109    ..       2.61 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C144   ..  O111    ..       2.59 Ang. 
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     683.00 A**3 

Alert level B
PLAT213_ALERT_2_B Atom F145            has ADP max/min Ratio .....       4.30 prola
PLAT213_ALERT_2_B Atom F51             has ADP max/min Ratio .....       4.60 prola
PLAT213_ALERT_2_B Atom F55             has ADP max/min Ratio .....       4.30 prola
PLAT213_ALERT_2_B Atom F133            has ADP max/min Ratio .....       4.80 prola
PLAT213_ALERT_2_B Atom C52             has ADP max/min Ratio .....       4.60 oblat
PLAT213_ALERT_2_B Atom C134            has ADP max/min Ratio .....       4.10 prola
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C147     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C157     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C57     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C138     
PLAT431_ALERT_2_B Short Inter HL..A Contact  F55    ..  F55     ..       2.45 Ang. 
PLAT431_ALERT_2_B Short Inter HL..A Contact  F55    ..  F55     ..       2.45 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  F142   ..  C111    ..       2.86 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  F54    ..  C54     ..       2.74 Ang. 

Alert level C
PLAT213_ALERT_2_C Atom F142            has ADP max/min Ratio .....       3.40 prola
PLAT213_ALERT_2_C Atom F144            has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom C148            has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom F46             has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom F132            has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom C41             has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom C131            has ADP max/min Ratio .....       3.70 oblat
PLAT213_ALERT_2_C Atom C133            has ADP max/min Ratio .....       3.60 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.77 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.88 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ga1    --  F1      ..       5.20 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ga1    --  F2      ..       7.66 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ga1    --  F2_a    ..       5.00 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ga2    --  F1      ..       5.18 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         F1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C37     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C38     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C127     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C128     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C148     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C158     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C137     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT431_ALERT_2_C Short Inter HL..A Contact  F2     ..  O12     ..       2.87 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C2     ..  F51     ..       2.94 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C144   ..  C108    ..       3.19 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:C144 H96 B3 F78 Fe4 Ga4 O8
            Atom count from the _atom_site data:  C143.88 H95.85 B3 F78 Fe3.99 G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    6
           From the CIF: _chemical_formula_sum  C144 H96 B3 F78 Fe4 Ga4 O8
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        864.00    863.28    0.72
           H        576.00    575.10    0.90
           B         18.00     18.00    0.00
           F        468.00    468.00    0.00
           Fe        24.00     23.94    0.06
           Ga        24.00     24.00    0.00
           O         48.00     47.88    0.12
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.     357.43      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      31.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       3107      
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C10     
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   5 ALERT level A = In general: serious problem
  14 ALERT level B = Potentially serious problem
  29 ALERT level C = Check and explain
   8 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  47 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
   1 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 2005src1566gsq - ellipsoid plot







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