Acta Cryst. (2001). E57, i112-i114  [ doi:10.1107/S1600536801019365 ]

Tripotassium hexahydrogen hexamolybdocobaltate(III) heptahydrate, K₃[H₆CoMo₆O₂₄]·7H₂O

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

Online 24 November 2001

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (Co-O) = 0.003 Å
• H-atom completeness 1%
• R factor = 0.031
• wR factor = 0.082
• Data-to-parameter ratio = 17.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



DIFF_012  Alert A _diffrn_reflns_av_R_equivalents is missing                    
          R factor for symmetry-equivalent intensities.                         
          The following tests will not be performed                             
          RINTA                                                                 


 Alert Level B:



CHEMS_01  Alert B The sum formula contains elements in the wrong order.         
          H  precedes Co                                                        
          Sequence must be C, H, then alphabetical.                             

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and _chemical_formula_moiety. This is           
          usually due to the moiety formula being in the wrong format.          
          Atom count from _chemical_formula_sum:   H20 Co1 K3 Mo6 O31           
          Atom count from _chemical_formula_moiety:                             

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:H20 Co1 K3 Mo6 O31              
          Atom count from the _atom_site data:  Co1 K3 Mo6 O31                  

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  H20 Co K3 Mo6 O31                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         H         80.00      0.00   80.00                                      
         Co         4.00      4.00    0.00                                      
         K         12.00     12.00    0.00                                      
         Mo        24.00     24.00    0.00                                      
         O        124.00    124.00    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                    4               
         From the CIF: _chemical_formula_weight          1268.03                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         K        39.10    3.00  117.29                                         
         Co       58.93    1.00   58.93                                         
         Mo       95.94    6.00  575.64                                         
         O        16.00   31.00  495.97                                         
         H         1.01    0.00    0.00                                         
         Calculated formula weight             1247.84                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                


 1 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check

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