checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 03HUR1134


Bond precision:
   C-C = 0.0176 A
Wavelength=1.54178



Cell:
a=13.275(3)
b=10.233(2)
c=17.999(4)



alpha=90
beta=111.60(3)
gamma=90


Temperature: 
293 K






Calculated
Reported


Volume
2273.3(10)

2273.3(8)


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


Hall group
-P 2ybc    
 ?         

Moiety formula
C54 H44 Br2 Fe3 Si2

?


Sum formula
C54 H44 Br2 Fe3 Si2

C27 H22 BR FE1.50 SI



Mr
1076.42
538.22



Dx,g cm-3
1.573
1.573



Z
2
4



Mu (mm-1)
10.419
10.418



F000
1088.0
1088.0


F000'
1081.61




h,k,lmax
14,11,19
14,11,19


Nref
3233        
3094        


Tmin,Tmax
0.123,0.124



Tmin'
0.029




Correction method= Not given




Data completeness= 0.957
Theta(max)= 58.620



R(reflections)= 0.0833(  1701)
wR2(reflections)= 0.2543(  3090)


S = 1.206
Npar= 277


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
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      
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?
Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5537
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         18      
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^)+(0.1640P)^2^+0.0000
            Weighting scheme identified as calc
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26     
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        Fe2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ...          2 Units
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 ....        H12     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H13     
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 ....        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     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H21     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H22     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H24     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H25     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H26     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H27     
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 Fe2    --  C26     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C1     --  C5      ..       0.23 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C7     --  C8      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C17    --  C22     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C19    --  C20     ..       0.25 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C20    --  C21     ..       0.25 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C24    --  C25     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C25    --  C26     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C26    --  C27     ..       0.19 Ang. 
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.         22      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !
   3 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  43 ALERT level C = Check and explain
  10 ALERT level G = General alerts; check

  13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
  33 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 03HUR1134 - ellipsoid plot





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