(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o350-o352 [ doi:10.1107/S1600536803003349 ]

Absolute configuration of diacetylated acrenol as its chloroform solvate

R. A. Burrow, A. F. Morel, I. B. Graebner, A. J. Lough and D. H. Farrar

Online 21 February 2003

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.013 Å
R factor = 0.063
wR factor = 0.161
Data-to-parameter ratio = 7.3

checkCIF results

No syntax errors found

Structure: I
------------

ADDSYM reports no extra symmetry


 Alert Level A:



THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.4826

Author response: The crystals diffracted poorly; the maximum theta readable from the ccd images was 20 deg.


 Alert Level C:



REFNR_01  Alert C Ratio of reflections to parameters is < 8 for a               
          non-centrosymmetric structure, where ZMAX < 18                        
          sine(theta)/lambda                0.4826                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   7.2590                              

RINTA_01  Alert C The value of Rint is greater than 0.10                        
          Rint given   0.132                                                    

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           20.06                 
         From the CIF: _reflns_number_total               2410                  
         Count of symmetry unique reflns         1456                           
         Completeness (_total/calc)            165.52%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       954                           
         Fraction of Friedel pairs measured     0.655                           
         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.          


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check