(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o1343-o1344 [ doi:10.1107/S1600536802019839 ]

Methyl 4-oxahepta-1,6-diene-2,6-dicarboxylate

U. Flörke, T. Röder and T. Kramer

Online 8 November 2002

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.002 Å
R factor = 0.039
wR factor = 0.116
Data-to-parameter ratio = 17.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.29                 
         From the CIF: _reflns_number_total               2342                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2689                           
         Completeness (_total/calc)             87.10%                          
          Alert B: < 90% complete (theta max?)

Author response: Some reflections missing due to rather weak diffraction at 2theta = 56.6\%. For 2theta = 55\% completeness is 93%, for 2theta = 50\% completeness is 98%.

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      1.063                            
          Tmax scaled      0.989 Tmin scaled      0.945                         


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check