(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o538-o539 [ doi:10.1107/S1600536802006220 ]

1,3-Bis(3-pyridylmethyl)-2-thiourea

C. S. Lai and E. R. T. Tiekink

Online 19 April 2002

Key indicators

Single-crystal X-ray study
T = 223 K
Mean (C-C) = 0.003 Å
R factor = 0.040
wR factor = 0.111
Data-to-parameter ratio = 20.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



STRVAL_01                                                                       
         From the CIF: _refine_ls_abs_structure_Flack    0.310                  
         From the CIF: _refine_ls_abs_structure_Flack_su    0.070               
           Alert C Flack test results are ambiguous.                            

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           30.00                 
         From the CIF: _reflns_number_total               3298                  
         Count of symmetry unique reflns         1871                           
         Completeness (_total/calc)            176.27%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1427                           
         Fraction of Friedel pairs measured     0.763                           
         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.          


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check