(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, o961-o963 [ doi:10.1107/S1600536801015070 ]

(2R,4R)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene

G. J. Reiß and M. Masnyk

Online 29 September 2001

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.035
wR factor = 0.066
Data-to-parameter ratio = 15.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes



ABSTM_02  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10             
          Tmin and Tmax reported:      0.459     0.623                          
          Tmin and Tmax expected:      0.294     0.531                          
          RR =      1.329                                                       
          Please check that your absorption correction is appropriate.          

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           32.50                 
         From the CIF: _reflns_number_total               3189                  
         Count of symmetry unique reflns         3020                           
         Completeness (_total/calc)            105.60%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       169                           
         Fraction of Friedel pairs measured     0.056                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure