(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m599-m601 [ doi:10.1107/S1600536802017385 ]

Hexaaquacobalt(II) tetrapotassium diethylenediaminetetraacetato(4-)cobaltate(III) -octamolybdate hexahydrate

U. Lee, H.-C. Joo and M.-A. Cho

Online 30 September 2002

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.008 Å
H-atom completeness 51%
R factor = 0.036
wR factor = 0.085
Data-to-parameter ratio = 16.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

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:C20 H48 Co3 K4 Mo8 N4 O54       
          Atom count from the _atom_site data:  C20 H24 Co3 K4 Mo8 N4 O54       

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    1                               
         From the CIF: _chemical_formula_sum  C20 H48 Co3 K4 Mo8 N4 O54         
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         20.00     20.00    0.00                                      
         H         48.00     24.00   24.00                                      
         Co         3.00      3.00    0.00                                      
         K          4.00      4.00    0.00                                      
         Mo         8.00      8.00    0.00                                      
         N          4.00      4.00    0.00                                      
         O         54.00     54.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    1               
         From the CIF: _chemical_formula_weight          2309.34                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         Co       58.93    3.00  176.80                                         
         Mo       95.94    8.00  767.52                                         
         C        12.01   20.00  240.22                                         
         N        14.01    4.00   56.03                                         
         K        39.10    4.00  156.39                                         
         O        16.00   54.00  863.95                                         
         H         1.01   24.00   24.19                                         
         Calculated formula weight             2285.10                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01