(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o579-o580 [ doi:10.1107/S1600536803006408 ]

4'-Hydroxy-3'-methoxyacetophenone (acetovanillone)

G.-B. Ma, B. O. Patrick, T. Q. Hu and B. R. James

Online 31 March 2003

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (Please check) = 0.000 Å
H-atom completeness 91%
R factor = 0.041
wR factor = 0.122
Data-to-parameter ratio = 15.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



ABSTM_02  Alert B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75    
          Tmin and Tmax reported:      0.703     1.000                          
          Tmin' and Tmax expected:      0.949     0.990                         
          RR' =      0.734                                                      
          Please check that your absorption correction is appropriate.          

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and the formula from the _atom_site* data.      
          Atom count from _chemical_formula_sum:C9 H10 O3                       
          Atom count from the _atom_site data:  C9 H9 O3                        

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C9 H10 O3                         
         TEST: Compare cell contents of formula and atom_site data              
         WARNING: Unexpected atom type is in site list: HB                      
         WARNING: Formula and atom_type_symbol element names mismatch.          
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         36.00     36.00    0.00                                      
         H         40.00     36.00    4.00                                      
         O         12.00     12.00    0.00                                      
          WARNING: Site labels do not match formula elements                    
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check