Acta Cryst. (2002). E58, m611-m612  [ doi:10.1107/S1600536802017828 ]

Bis(dicyclohexylammonium) tungstate dihydrate, [NH₂(C₆H₁₁)₂]₂[WO₄]·2H₂O

W. Bi, D. Sun, R. Cao, J.-T. Chen and M. Hong

Online 5 October 2002

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.008 Å
• H-atom completeness 93%
• R factor = 0.020
• wR factor = 0.046
• Data-to-parameter ratio = 16.1

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:C24 H52 N2 O6 W1                
          Atom count from the _atom_site data:  C24 H48 N2 O6 W1                

ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      0.664                            
          Tmax scaled      0.664 Tmin scaled      0.502                         

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C24 H52 N2 O6 W                   
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         96.00     96.00    0.00                                      
         H        208.00    192.00   16.00                                      
         N          8.00      8.00    0.00                                      
         O         24.00     24.00    0.00                                      
         W          4.00      4.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.00                 
         From the CIF: _reflns_number_total               1243                  
         Count of symmetry unique reflns          711                           
         Completeness (_total/calc)            174.82%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       532                           
         Fraction of Friedel pairs measured     0.748                           
         Are heavy atom types Z>Si present          yes                         
          Please check that the estimate of the number of Friedel pairs is      
          correct. If it is not, please give the correct count in the           
          _publ_section_exptl_refinement section of the submitted CIF.          

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