Acta Cryst. (2002). E58, i6-i8  [ doi:10.1107/S1600536801021109 ]

Tetraammonium hexahydrogen hexamolybdonickelate(II) tetrahydrate, (NH₄)₄[H₆NiMo₆O₂₄]·4H₂O

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

Online 14 December 2001

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (Ni-O) = 0.006 Å
• H-atom completeness 1%
• R factor = 0.053
• wR factor = 0.137
• Data-to-parameter ratio = 18.5

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:H30 Mo6 N4 Ni1 O28              
          Atom count from the _atom_site data:  Mo6 N4 Ni1 O28                  

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  H30 Mo6 N4 Ni O28                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         H         60.00      0.00   60.00                                      
         Mo        12.00     12.00    0.00                                      
         N          8.00      8.00    0.00                                      
         Ni         2.00      2.00    0.00                                      
         O         56.00     56.00    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                    2               
         From the CIF: _chemical_formula_weight          1168.63                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         Ni       58.69    1.00   58.69                                         
         Mo       95.94    6.00  575.64                                         
         O        16.00   28.00  447.97                                         
         H         1.01    0.00    0.00                                         
         N        14.01    4.00   56.03                                         
         Calculated formula weight             1138.33                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                

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