(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m206-m208 [ doi:10.1107/S1600536802006232 ]

Unexpected ring contraction in a dinuclear mercury(II) complex of a pendant-arm macrocyclic complex

S. Chantrapromma, H.-K. Fun, A. Usman, C. Karalai, W. Wongratchasee, C. Ponglimanont and S. Gou

Online 19 April 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.022 Å
H-atom completeness 89%
R factor = 0.099
wR factor = 0.238
Data-to-parameter ratio = 14.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



RINTA_01  Alert C The value of Rint is greater than 0.10                        
          Rint given   0.110                                                    

PLAT_202  Alert C Isotropic non-H Atoms in Anion/Solvent       =          3

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and the formula from the _atom_site* data.      
          Atom count from _chemical_formula_sum:C50 H70 Cl2 Hg2 N6 O16          
          Atom count from the _atom_site data:  C50 H62 Cl2 Hg2 N6 O16          

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    1                               
         From the CIF: _chemical_formula_sum  C50 H70 Cl2 Hg2 N6 O16            
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         50.00     50.00    0.00                                      
         H         70.00     62.00    8.00                                      
         Cl         2.00      2.00    0.00                                      
         Hg         2.00      2.00    0.00                                      
         N          6.00      6.00    0.00                                      
         O         16.00     16.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check