(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m225-m227 [ doi:10.1107/S1600536803007141 ]

(trans-Cinnamaldehyde)tris(2,6-diphenylphenoxy)aluminium

W. Clegg, M. R. J. Elsegood, R. Snaith and A. E. H. Wheatley

Online 9 April 2003

Key indicators

Single-crystal X-ray study
T = 160 K
Mean (C-C) = 0.008 Å
R factor = 0.068
wR factor = 0.228
Data-to-parameter ratio = 10.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90    
          Tmin and Tmax reported:      0.500     0.700                          
          Tmin' and Tmax expected:      0.666     0.701                         
          RR' =      0.752                                                      
          Please check that your absorption correction is appropriate.          

RADNW_01  Alert C The radiation wavelength lies outside the expected range      
          for the supplied radiation type. Expected range 1.54175-1.54180       
          Wavelength given =    1.54184                                         

PLAT_213  Alert C Atom C58C    has ADP max/min Ratio ...........       3.60 prolate

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           67.57                 
         From the CIF: _reflns_number_total              19761                  
         From the CIF: _diffrn_reflns_limit_ max hkl   16.   18.   54.          
         From the CIF: _diffrn_reflns_limit_ min hkl  -15.  -18.  -57.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   18.   18.   59.                               
         Calculated minimum hkl  -18.  -18.  -59.                               
          ALERT: Expected hkl max differ from CIF values                        

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           67.57                 
         From the CIF: _reflns_number_total              19761                  
         Count of symmetry unique reflns        12798                           
         Completeness (_total/calc)            154.41%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      6963                           
         Fraction of Friedel pairs measured     0.544                           
         Are heavy atom types Z>Si present           no                         
          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.          


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check