(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o646-o648 [ doi:10.1107/S1600536802008358 ]

L-Ornithine nitrate

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

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.037
wR factor = 0.090
Data-to-parameter ratio = 7.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 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                0.5951                              
          Proportion of unique data used    0.8702                              
          Ratio reflections to parameters   7.0420                              

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.02                 
         From the CIF: _reflns_number_total                963                  
         Count of symmetry unique reflns          841                           
         Completeness (_total/calc)            114.51%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       122                           
         Fraction of Friedel pairs measured     0.145                           
         Are heavy atom types Z>Si present           no                         
          ALERT: MoKa measured Friedel data cannot be used to                   
                 determine absolute structure in a light-atom                   
                 study EXCEPT under VERY special conditions.                    
                 It is preferred that Friedel data is merged in such cases.     


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check