checkCIF/PLATON report (basic structural check) 



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Datablock: s92




Bond precision:
   C-C = 0.0127 A
Wavelength=0.71069






Cell:
a=16.249(5)
b=10.8064(10)
c=21.254(5)





alpha=90
beta=105.93(2)
gamma=90




Temperature: 
150 K









Calculated
Reported




Volume
3588.7(15)

3588.7(15)




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




Hall group
-P 2ybc    
 ?         


Moiety formula
2(C13 H19 N3 O2), Cd I4

?



Sum formula
C26 H38 Cd I4 N6 O4

C26 H38 Cd I4 N6 O4





Mr
1118.63
1118.62





Dx,g cm-3
2.070
2.070





Z
4
4





Mu (mm-1)
4.087
4.087





F000
2112.0
2112.0




F000'
2101.90






h,k,lmax
19,12,25
17,12,24




Nref
6280        
5457        




Tmin,Tmax
0.570,0.751





Tmin'
0.559







Correction method= Not given







Data completeness= 0.869
Theta(max)= 24.960






R(reflections)= 0.0334(  2787)
wR2(reflections)= 0.0909(  5446)





S = 0.705
Npar= 380





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      
PLAT057_ALERT_3_A Correction for Absorption Required   RT(exp) ...       1.32      
PLAT213_ALERT_2_A Atom C1              has ADP max/min Ratio .....      10.30 prola
PLAT213_ALERT_2_A Atom C17             has ADP max/min Ratio .....      13.50 oblat
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?

Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           24.96
           From the CIF: _reflns_number_total               5457
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         6280
           Completeness (_total/calc)             86.89%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.87      

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 =      0.705
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.061
            Additional refinement cycles may be required.
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
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.06      
PLAT213_ALERT_2_C Atom C14             has ADP max/min Ratio .....       3.70 prola
PLAT213_ALERT_2_C Atom C20             has ADP max/min Ratio .....       3.50 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.38 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         13      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C1      ..       2.92 Ang. 
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 ....        H1B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H1C     
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 ....         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 ....        H9A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H9B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H9C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H10A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H10B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H10C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H12A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H12B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H12C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H13A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H13B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H13C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H14A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H14B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H14C     
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 ....       H22A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H22B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H22C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H23A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H23B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H23C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H25A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H25B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H25C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H26A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H26B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H26C     
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 N3     --  C7      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N6     --  C20     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C16    --  C17     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C21    --  C24     ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C24    --  C25     ..       0.17 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C13 H19 N3 O2                                                    
PLAT950_ALERT_1_C Reported and Calculated Hmax 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           24.96
           From the CIF: _reflns_number_total               5457
           From the CIF: _diffrn_reflns_limit_ max hkl   17.   12.   23.
           From the CIF: _diffrn_reflns_limit_ min hkl  -16.  -10.  -24.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   19.   12.   25.
           Calculated minimum hkl  -19.  -12.  -25.
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
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         38      
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
  45 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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