(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o782-o783 [ doi:10.1107/S1600536802010401 ]

1,3,5-Tris(p-bromophenyl)benzene

L. M. C. Beltran, C. Cui, D. H. Leung, J. Xu and F. J. Hollander

Key indicators

Single-crystal X-ray study
T = 136 K
Mean (C-C) = 0.011 Å
R factor = 0.035
wR factor = 0.070
Data-to-parameter ratio = 13.3

checkCIF results

No syntax errors found


 Alert Level A:



PLAT_213  Alert A Atom C24     has ADP max/min Ratio ...........       5.60 prolate

Author response: The elongated thermal ellipsoid on atom C24 was noted. Given the face-centered indexed correction, we are uncertain as to why this atom has such a disparate thermal parameter ratio.


 Alert Level B:



PLAT_111  Alert B ADDSYM detects (pseudo) centre of symmetry ...         80 Perc Fit

Author response: This crystal was found to be inversion twinned.


 Alert Level C:



GOODF_01  Alert C The least squares goodness of fit parameter lies              
          outside the range 0.80 <> 2.00                                        
          Goodness of fit given =      0.742                                    

THETM_01  Alert C The value of sine(theta_max)/wavelength is less than 0.590    
          Calculated sin(theta_max)/wavelength =    0.5875                      

PLAT_213  Alert C Atom C15     has ADP max/min Ratio ...........       3.60 oblate

PLAT_213  Alert C Atom C34     has ADP max/min Ratio ...........       3.40 oblate

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           24.68                 
         From the CIF: _reflns_number_total               9744                  
         Count of symmetry unique reflns         5609                           
         Completeness (_total/calc)            173.72%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      4135                           
         Fraction of Friedel pairs measured     0.737                           
         Are heavy atom types Z>Si present          yes                         
          Please check that the estimate of the number of Friedel pairs is      
          correct. If it is not, please give the correct count in the           
          _publ_section_exptl_refinement section of the submitted CIF.          


 1 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 4 Alert Level C = Please check