checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s93




Bond precision:
   C-C = 0.0070 A
Wavelength=0.71073






Cell:
a=24.1190(6)
b=21.7004(3)
c=21.8150(4)





alpha=90
beta=90
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
11417.8(4)

11417.8(4)




Space group
I b a 2    
Iba2       




Hall group
I 2 -2c    
I 2 -2c    


Moiety formula
2(C24 H48 Fe2 N18), C4 H8 O2, 8(C F3 O3 S), C2 H5 O, 5(O)

?



Sum formula
C62 H109 F24 Fe4 N36 O32 S8

C31 H60 F12 FE2 N18 O16 S4





Mr
2806.81
1408.91





Dx,g cm-3
1.633
1.639





Z
4
8





Mu (mm-1)
0.770
0.770





F000
5748.0
5792.0




F000'
5760.96






h,k,lmax
31,28,28
31,28,28




Nref
6733[ 13105]
12808        




Tmin,Tmax
0.895,0.977
0.813,0.977




Tmin'
0.806







Correction method= MULTI-SCAN







Data completeness= 1.90/0.98
Theta(max)= 27.480






R(reflections)= 0.0606(  9603)
wR2(reflections)= 0.1662( 12808)





S = 1.032
Npar= 834





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
PLAT413_ALERT_2_A Short Inter XH3 .. XHn     H8A    ..  H21H    ..       1.89 Ang. 
PLAT415_ALERT_2_A Short Inter D-H..H-X       H11E   ..  H12A    ..       1.78 Ang. 
PLAT415_ALERT_2_A Short Inter D-H..H-X       H12C   ..  H16A    ..       1.72 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O120   ..  O130    ..       2.29 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O130   ..  C121    ..       2.26 Ang. 

Alert level B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H12C   ..  H18A    ..       2.07 Ang. 
PLAT415_ALERT_2_B Short Inter D-H..H-X       H12B   ..  H16A    ..       2.00 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  F39    ..  C112    ..       2.68 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  N16    ..  C120    ..       2.92 Ang. 

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.470
           From the CIF: _refine_ls_abs_structure_Flack_su    0.020
PLAT216_ALERT_3_C Disordered O120    (An/Solv) ADP max/min Ratio         5.10      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.37      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.02      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.33      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.33      
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........       O120     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O101     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O141     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O102     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O140     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT420_ALERT_2_C D-H Without Acceptor       N16    -   H16A   ...          ?      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O31    ..  C212    ..       2.98 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  N11    ..  C120    ..       3.03 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C26    ..  O50     ..       2.98 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C27    ..  O50     ..       2.95 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C111   ..  O140    ..       2.93 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C211   ..  O140    ..       2.94 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        O111     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        O112     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C112     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C212     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S34     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C34     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S37     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S40     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C40     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C121     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S50     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C50     

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:C31 H60 F12 Fe2 N18 O16 S4
            Atom count from the _atom_site data:  C31 H54.5 F12 Fe2 N18 O16 S4
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    8
           From the CIF: _chemical_formula_sum  C31 H60 F12 Fe2 N18 O16 S4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        248.00    248.00    0.00
           H        480.00    436.00   44.00
           F         96.00     96.00    0.00
           Fe        16.00     16.00    0.00
           N        144.00    144.00    0.00
           O        128.00    128.00    0.00
           S         32.00     32.00    0.00
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           27.48
           From the CIF: _reflns_number_total              12808
           Count of symmetry unique reflns         6733
           Completeness (_total/calc)            190.23%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      6075
           Fraction of Friedel pairs measured     0.902
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.10      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       7.86      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        242      
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.47      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      29.00 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  28 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
  16 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 s93 - ellipsoid plot







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