checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s92




Bond precision:
   C-C = 0.0068 A
Wavelength=0.71069






Cell:
a=9.939(2)
b=11.4042(10)
c=12.063(9)





alpha=66.46(2)
beta=66.861(10)
gamma=74.49(2)




Temperature: 
150 K









Calculated
Reported




Volume
1142.7(9)

1142.7(9)




Space group
P -1       
P-1        




Hall group
-P 1       
 ?         


Moiety formula
C50 H36 Fe4 S10

?



Sum formula
C50 H36 Fe4 S10

C25 H18 FE2 S5





Mr
1180.89
590.39





Dx,g cm-3
1.716
1.716





Z
1
2





Mu (mm-1)
1.740
1.740





F000
600.0
600.0




F000'
602.73






h,k,lmax
11,13,14
11,12,14




Nref
4005        
3115        




Tmin,Tmax
0.795,0.826





Tmin'
0.706







Correction method= Not given







Data completeness= 0.778
Theta(max)= 24.940






R(reflections)= 0.0352(  2742)
wR2(reflections)= 0.0851(  3114)





S = 1.049
Npar= 289





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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           24.94
           From the CIF: _reflns_number_total               3115
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4005
           Completeness (_total/calc)             77.78%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.78      
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00      
PLAT213_ALERT_2_A Atom C1              has ADP max/min Ratio .....       5.70 prola
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.07 Ratio
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?

Alert level B
PLAT213_ALERT_2_B Atom C2              has ADP max/min Ratio .....       4.40 prola
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.56 Ratio

Alert level C
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0000
            Weighting scheme identified as calc
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H1     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H2     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H3     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H4     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H5     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H6     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H7     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H8     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H9     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H11     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H12     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H14     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H15     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H16     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H17     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H18     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H19     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H20     
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 ....          ?

Alert level G
GOODF01_ALERT_1_G  _refine_ls_goodness_of_fit_obs is an old dataname which has
            been superceded by _refine_ls_goodness_of_fit_ref
REFLE01_ALERT_1_G  _reflns_observed_criterion is an old dataname which has been
            superceded by _reflns_threshold_expression
REFLG01_ALERT_1_G  _reflns_number_observed is an old dataname which has been
            superceded by _reflns_number_gt
RFACG01_ALERT_3_G  _refine_ls_R_factor_obs is an old dataname which has been
            superceded by _refine_ls_R_factor_gt
RFACR01_ALERT_3_G  _refine_ls_wR_factor_obs is an old dataname which has been
            superceded by _refine_ls_wR_factor_ref
SHFSU01_ALERT_2_G  _refine_ls_shift/esd_max is an old dataname which has been
            superceded by _refine_ls_shift/su_max
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         18      
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !

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

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







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