checkCIF/PLATON report (basic structural check)

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Datablock: s92


Bond precision:
   C-C = 0.0093 A
Wavelength=0.71069



Cell:
a=8.028(3)
b=10.396(2)
c=24.955(2)



alpha=90
beta=90
gamma=90


Temperature: 
293 K






Calculated
Reported


Volume
2082.7(9)

2082.7(9)


Space group
P 21 21 21 
P2(1)2(1)2(


Hall group
P 2ac 2ab  
 ?         

Moiety formula
C26 H26 Br N O

?


Sum formula
C26 H26 Br N O

C26 H26 Br N O



Mr
448.38
448.39



Dx,g cm-3
1.430
1.430



Z
4
4



Mu (mm-1)
1.991
1.991



F000
928.0
928.0


F000'
927.16




h,k,lmax
9,12,29
9,12,27


Nref
2139[  3696]
3192        


Tmin,Tmax
0.866,0.905



Tmin'
0.853




Correction method= Not given




Data completeness= 1.49/0.86
Theta(max)= 25.030



R(reflections)= 0.0327(  1229)
wR2(reflections)= 0.0584(  3192)


S = 0.654
Npar= 264


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      
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?
Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         39 Perc.
Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.654
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^)+(0.0000P)^2^+0.0000
            Weighting scheme identified as calc
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
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 ....         H6     
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 ....        H8A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H8B     
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 ....        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 ....       H15A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H15B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H16A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H16B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H17A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H17B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H17C     
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 ....       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     
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.16 Ang. 
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
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.03
           From the CIF: _reflns_number_total               3192
           From the CIF: _diffrn_reflns_limit_ max hkl    9.   12.   26.
           From the CIF: _diffrn_reflns_limit_ min hkl   -8.   -8.  -27.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    9.   12.   29.
           Calculated minimum hkl   -9.  -12.  -29.
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.03
           From the CIF: _reflns_number_total               3192
           Count of symmetry unique reflns         2139
           Completeness (_total/calc)            149.23%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1053
           Fraction of Friedel pairs measured     0.492
           Are heavy atom types Z>Si present        yes
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.         26      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G The Model has Chirality at C19     (Verify) ....          R      
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !
   4 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  32 ALERT level C = Check and explain
  13 ALERT level G = General alerts; check

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
  30 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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