checkCIF/PLATON report (basic structural check) 



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





Datablock: 97src237




Bond precision:
       = 0.0000 A
Wavelength=0.71069






Cell:
a=7.594(3)
b=15.1770(12)
c=31.13(2)





alpha=90
beta=90
gamma=90




Temperature: 
293 K









Calculated
Reported




Volume
3588(3)

3588(3)




Space group
P b c a    
Pbca       




Hall group
-P 2ac 2ab 
-P 2ac 2ab 


Moiety formula
C24 H1.61 Cl Fe O2

?



Sum formula
C24 H1.61 Cl Fe O2

C24 H15 CL FE O2





Mr
413.16
426.67





Dx,g cm-3
1.530
1.635





Z
8
8





Mu (mm-1)
1.006
1.011





F000
1636.9
1804.0




F000'
1641.43






h,k,lmax
9,18,37
8,16,34




Nref
3169        
2749        




Tmin,Tmax
0.834,0.951
0.538,0.951




Tmin'
0.493







Correction method= MULTI-SCAN







Data completeness= 0.867
Theta(max)= 25.050






R(reflections)= 0.0375(  2747)
wR2(reflections)= 0.1060(  2747)





S = 0.465
Npar= 253





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 C10             has ADP max/min Ratio .....       5.40 prola
PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only ..          ?

Alert level B
GOODF01_ALERT_2_B  The least squares goodness of fit parameter lies
            outside the range 0.60 <> 4.00
            Goodness of fit given =      0.465
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.05
           From the CIF: _diffrn_reflns_theta_full          25.05
           From the CIF: _reflns_number_total               2749
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3169
           Completeness (_total/calc)             86.75%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.87      
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT213_ALERT_2_B Atom C3              has ADP max/min Ratio .....       4.20 prola
PLAT213_ALERT_2_B Atom C22             has ADP max/min Ratio .....       4.90 prola
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C3     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C4     

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    8
           From the CIF: _chemical_formula_weight           426.67
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   24.00  288.26
           H         1.01    1.61    1.62
           Cl       35.45    1.00   35.45
           Fe       55.85    1.00   55.85
           O        16.00    2.00   32.00
           Calculated formula weight              413.18
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
DENSD01_ALERT_1_C  The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.99 <> 1.01
            Crystal density given    =      1.635
            Calculated crystal density =      1.580
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.168
PLAT213_ALERT_2_C Atom C1              has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom C2              has ADP max/min Ratio .....       3.60 oblat
PLAT213_ALERT_2_C Atom C7              has ADP max/min Ratio .....       3.90 oblat
PLAT213_ALERT_2_C Atom C16             has ADP max/min Ratio .....       3.90 oblat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.70 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C1     -   C5     ...       1.33 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C4     ...       1.36 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C4     -   C5     ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C7     -   C8     ...       1.37 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C11    -   C16    ...       1.36 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C12    -   C13    ...       1.36 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C15    -   C16    ...       1.36 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C18    -   C24    ...       1.38 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C19    -   C21    ...       1.36 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C21    -   C22    ...       1.34 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C22    -   C23    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C23    -   C24    ...       1.35 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     426.67      
PLAT046_ALERT_1_C Reported Z, MW and D(calc) are Inconsistent ....       1.58      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        FE1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        CL1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C3     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C4     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C5     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C6     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C7     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C8     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C9     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C10     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C11     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C12     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C13     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C14     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C15     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C16     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C17     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C18     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C19     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C20     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C21     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C22     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C23     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C24     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        FE1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        CL1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C3     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C4     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C5     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C6     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C7     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C8     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C9     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C10     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C11     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C12     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C13     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C14     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C15     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C16     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C17     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C18     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C19     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C20     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C21     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C22     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C23     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C24     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        FE1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        CL1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C3     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C4     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C5     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C6     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C7     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C8     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C9     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C10     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C11     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C12     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C13     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C14     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C15     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C16     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C17     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C18     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C19     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C20     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C21     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C22     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C23     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C24     
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by ..          2      
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          3      

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:C24 H15 Cl1 Fe1 O2
            Atom count from the _atom_site data:  C24 H1.61 Cl1 Fe1 O2
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  C24 H15 Cl Fe O2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        192.00    192.00    0.00
           H        120.00     12.88  107.12
           Cl         8.00      8.00    0.00
           Fe         8.00      8.00    0.00
           O         16.00     16.00    0.00
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.05
           From the CIF: _reflns_number_total               2749
           From the CIF: _diffrn_reflns_limit_ max hkl    8.   16.   30.
           From the CIF: _diffrn_reflns_limit_ min hkl   -6.  -16.  -34.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    9.   18.   37.
           Calculated minimum hkl   -9.  -18.  -37.
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C14    -C20           1.45 Ang. 
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C14    -C20           0.16 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.70 mm   
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

   2 ALERT level A = In general: serious problem
   8 ALERT level B = Potentially serious problem
 118 ALERT level C = Check and explain
  10 ALERT level G = General alerts; check

  17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  30 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
  85 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 97src237 - ellipsoid plot







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