checkCIF/PLATON report (basic structural check)

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Datablock: s92


Bond precision:
   C-C = 0.0090 A
Wavelength=0.68750



Cell:
a=17.6910(2)
b=10.1988(1)
c=24.7465(2)



alpha=90
beta=108.828(1)
gamma=90


Temperature: 
293 K






Calculated
Reported


Volume
4226.03(8)
4226.02(7)


Space group
P 21/n     
?          


Hall group
-P 2yn     
 ?         

Moiety formula
C26 H24 Fe N2 O2

?


Sum formula
C26 H24 Fe N2 O2

C26 H24 Fe N2 O2



Mr
452.32
452.32



Dx,g cm-3
1.422
1.422



Z
8
8



Mu (mm-1)
0.000
0.740



F000
1888.0
1888.0


F000'
1887.65




h,k,lmax
21,12,30
23,13,32


Nref
8233        
8219        


Tmin,Tmax




Tmin'





Correction method= Not given




Data completeness= 0.998
Theta(max)= 25.000



R(reflections)= 0.0849(  5887)
wR2(reflections)= 0.2479(  8203)


S = 1.565
Npar= 559


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      
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.00 Ratio
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.69 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.05 Ratio
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........          ?
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.15 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C11     
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^)+(0.1000P)^2^+0.0000
            Weighting scheme identified as calc
PLAT213_ALERT_2_C Atom C44     has ADP max/min Ratio .............       3.50 prola
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C13     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C38     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT331_ALERT_2_C Small Average Phenyl  C-C Dist.  C8     -C13           1.36 Ang. 
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT120_ALERT_1_C Reported SPGR ?       Inconsistent with Explicit      P21/n      
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         20 Ang. 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
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 ....        H1A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H2A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H3A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H4A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H7A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H7B     
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 ....        H10     
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 ....        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 ....        H17     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H20A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H20B     
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 ....        H23     
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     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H28     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H29     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H30     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H33A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H33B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H35     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H36     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H37     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H38     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H39     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H40     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H41     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H42     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H43     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H46A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H46B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H48     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H49     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H50     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H51     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H52     
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 C11    --  C12     ..       0.19 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C26 H24 Fe N2 O2                                                 
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..         -2      
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..         -2      
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
PLAT092_ALERT_4_G Check: Wavelength given is not Cu,Mo or Ag Ka ..       0.69 Ang. 
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         44      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
   6 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  68 ALERT level C = Check and explain
  12 ALERT level G = General alerts; check

  14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
  56 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 19/05/2009; check.def file version of 13/05/2009

Datablock s92 - ellipsoid plot





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