Acta Cryst. (2002). E58, m521-m523  [ doi:10.1107/S1600536802015799 ]

(NH₄)₂(NH₃(CH₂)₆NH₃)₄[H₂W₁₂O₄₂]·8H₂O: a novel ammonium 1,6-hexanediammonium dodecatungstate

G. J. Gainsford, N. Robinson and J. L. Tallon

Online 13 September 2002

Key indicators

• Single-crystal synchrotron study
• T = 100 K
• Mean (C-C) = 0.018 Å
• H-atom completeness 49%
• R factor = 0.038
• wR factor = 0.103
• Data-to-parameter ratio = 20.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



ATOM_007  Alert A _atom_site_aniso_label is missing                             
          Unique label identifying the atom site.                               

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           30.00                 
         From the CIF: _reflns_number_total               3953                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         4709                           
         Completeness (_total/calc)             83.95%                          
          Alert A: < 85% complete (theta max?)                                  

THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.5432                      

 Alert Level C:



PLAT_202  Alert C Isotropic non-H Atoms in Anion/Solvent       =         21

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:   C12 H49 N5 O25 W6            
          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:C12 H49 N5 O25 W6               
          Atom count from the _atom_site data:  C12 H24 N5 O25 W6               

ABSMU_01  Radiation type not identified. Calculation of                         
          _exptl_absorpt_correction_mu not performed.                           

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  C12 H49 N5 O25 W6                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         24.00     24.00    0.00                                      
         H         98.00     48.00   50.00                                      
         N         10.00     10.00    0.00                                      
         O         50.00     50.00    0.00                                      
         W         12.00     12.00    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          1766.66                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         O        16.00   25.00  399.97                                         
         H         1.01   24.00   24.19                                         
         C        12.01   12.00  144.13                                         
         N        14.01    5.00   70.04                                         
         W       183.85    6.00 1103.10                                         
         Calculated formula weight             1741.43                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                


 3 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check

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