checkCIF/PLATON report (basic structural check) 



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





Datablock: 04src0333




Bond precision:
   C-C = 0.0080 A
Wavelength=0.71073






Cell:
a=14.668(5)
b=19.628(5)
c=25.461(5)





alpha=90
beta=93.882(5)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
7314(3)

7313(3)




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




Hall group
-P 2ybc    
-P 2ybc    


Moiety formula
2(C48 H40 Fe4 N24 O6), 12(Cl O4), 11(O)

?



Sum formula
C96 H80 Cl12 Fe8 N48 O71

C48 H59 CL6 FE4 N24 O35.50





Mr
3914.29
1976.29





Dx,g cm-3
1.777
1.795





Z
2
4





Mu (mm-1)
1.106
1.107





F000
3944.0
4020.0




F000'
3954.97






h,k,lmax
19,25,33
19,25,33




Nref
16753        
16735        




Tmin,Tmax
0.853,0.915
0.747,0.917




Tmin'
0.733







Correction method= MULTI-SCAN







Data completeness= 0.999
Theta(max)= 27.480






R(reflections)= 0.0724( 11825)
wR2(reflections)= 0.1817( 16735)





S = 1.072
Npar= 1109





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
PLAT213_ALERT_2_A Atom N11             has ADP max/min Ratio .....       6.40 oblat
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O201     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O202     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O203     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O204     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O205     
PLAT430_ALERT_2_A Short Inter D...A Contact  O3     ..  O206    ..       2.47 Ang. 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O205    ..       2.69 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O114    ..       2.83 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O206    ..       2.68 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O161    ..       2.69 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O203    ..       2.71 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O143   ..  C6      ..       2.89 Ang. 

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       3.78 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N11    --  C19     ..       6.64 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    --  N11     ..       6.80 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe2    --  N11     ..       7.78 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe3    --  N41     ..       5.81 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe4    --  N41     ..       7.64 su   
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O141    ..       2.88 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O202   ..  O203    ..       2.87 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O114   ..  C6      ..       3.01 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O123   ..  C37     ..       3.00 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)...          ?
PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) .......          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        500 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl11     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl13     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl14     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl15     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl16     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9      
              O                                                                

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:C48 H59 Cl6 Fe4 N24 O35.5
            Atom count from the _atom_site data:  C48 H40 Cl6 Fe4 N24 O35.5
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  C48 H59 Cl6 Fe4 N24 O35.50
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        192.00    192.00    0.00
           H        236.00    160.00   76.00
           Cl        24.00     24.00    0.00
           Fe        16.00     16.00    0.00
           N         96.00     96.00    0.00
           O        142.00    142.00    0.00
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      46.10      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        550      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      13.00 Perc.

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  25 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
   7 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 04src0333 - ellipsoid plot







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