(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, o1149-o1151 [ doi:10.1107/S160053680101858X ]

D-Phenylglycinium perchlorate

S. Ramaswamy, B. Sridhar, V. Ramakrishnan and R. K. Rajaram

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
Disorder in solvent or counterion
R factor = 0.056
wR factor = 0.161
Data-to-parameter ratio = 7.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



STRVAL_01                                                                       
         From the CIF: _refine_ls_abs_structure_Flack   -0.980                  
         From the CIF: _refine_ls_abs_structure_Flack_su    0.160               
           Alert C Flack parameter is too small                                 

PLAT_302  Alert C Anion/Solvent Disorder .......................      44.00 Perc.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.28                 
         From the CIF: _reflns_number_total               1261                  
         Count of symmetry unique reflns         1188                           
         Completeness (_total/calc)            106.14%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured        73                           
         Fraction of Friedel pairs measured     0.061                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check