(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o1298-o1300 [ doi:10.1107/S1600536802019323 ]

Methyl 2-selenocyanatobenzoate

P. G. Jones, C. Wismach, G. Mugesh and W.-W. du Mont

Key indicators

Single-crystal X-ray study
T = 133 K
Mean (C-C) = 0.002 Å
R factor = 0.018
wR factor = 0.045
Data-to-parameter ratio = 21.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      0.619                            
          Tmax scaled      0.554 Tmin scaled      0.390                         

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           30.00                 
         From the CIF: _reflns_number_total               2516                  
         Count of symmetry unique reflns         1389                           
         Completeness (_total/calc)            181.14%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1127                           
         Fraction of Friedel pairs measured     0.811                           
         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.