checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s92




Bond precision:
   C-C = 0.0223 A
Wavelength=0.71069






Cell:
a=7.594(3)
b=15.1770(12)
c=31.134(16)





alpha=90
beta=90
gamma=90




Temperature: 
293 K









Calculated
Reported




Volume
3588(2)

3588(2)




Space group
P b c a    
Pbca       




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


Moiety formula
C24 H15 Cl Fe O2

C24 H15 Cl Fe O2



Sum formula
C24 H15 Cl Fe O2

C24 H15 Cl Fe O2





Mr
426.66
426.66





Dx,g cm-3
1.580
1.580





Z
8
8





Mu (mm-1)
1.007
1.007





F000
1744.0
1744.0




F000'
1748.54






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




Nref
3169        
2747        




Tmin,Tmax
0.834,0.951
0.539,0.951




Tmin'
0.494







Correction method= MULTI-SCAN







Data completeness= 0.867
Theta(max)= 25.050






R(reflections)= 0.0375(   428)
wR2(reflections)= 0.1030(  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
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         16 Perc.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.87      
PLAT213_ALERT_2_A Atom C10             has ADP max/min Ratio .....       5.60 prola
PLAT213_ALERT_2_A Atom C22             has ADP max/min Ratio .....       5.80 prola
PLAT234_ALERT_4_A Large Hirshfeld Difference C4     --  C5      ..       0.32 Ang. 

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               2747
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3169
           Completeness (_total/calc)             86.68%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.87      
PLAT213_ALERT_2_B Atom C3              has ADP max/min Ratio .....       4.30 prola
PLAT213_ALERT_2_B Atom C16             has ADP max/min Ratio .....       4.10 oblat
PLAT230_ALERT_2_B Hirshfeld Test Diff for    Cl1    --  C22     ..       8.00 su   
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     
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         22      
PLAT234_ALERT_4_B Large Hirshfeld Difference C2     --  C3      ..       0.25 Ang. 
PLAT234_ALERT_4_B Large Hirshfeld Difference C14    --  C20     ..       0.26 Ang. 
PLAT234_ALERT_4_B Large Hirshfeld Difference C22    --  C23     ..       0.28 Ang. 

Alert level C
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.
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.175
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 .....       3.50 oblat
PLAT213_ALERT_2_C Atom C7              has ADP max/min Ratio .....       3.90 oblat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.72 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    --  C11     ..       5.47 su   
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      
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 ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference Fe1    --  C1      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference Fe1    --  C2      ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference Fe1    --  C7      ..       0.23 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference Fe1    --  C9      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C6     --  C7      ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C7     --  C8      ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C9     --  C10     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C14     ..       0.20 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C14    --  C15     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C15    --  C17     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C19    --  C20     ..       0.19 Ang. 
PLAT732_ALERT_1_C Angle   Calc     38.5(9), Rep     38.6(4) ......       2.25 su-Ra
              C1   -FE1  -C5      1.555   1.555   1.555                        
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
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               2747
           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    

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

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  18 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
  16 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 s92 - ellipsoid plot







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