Acta Cryst. (2001). E57, i64-i66  [ doi:10.1107/S1600536801010935 ]

Ba₆₈Pd₃₂O_x, with x 13.5

M. Mårtensson, E. Wikstad, H. Blomqvist, M. Kritikos and L. Eriksson

Online 13 July 2001

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• Disorder in solvent or counterion
• R factor = 0.029
• wR factor = 0.041
• Data-to-parameter ratio = 15.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



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


 Alert Level C:



PLAT_202  Alert C Isotropic non-H Atoms in Anion/Solvent       =          2

PLAT_302  Alert C Anion/Solvent Disorder .......................       4.00 Perc.

PLAT_731  Alert C Bond    Calc  4.4681(14), Rep    4.468(3) ....       2.14 s.u-Ratio
                     BA3  -BA3     1.555   4.555

PLAT_731  Alert C Bond    Calc  4.4681(14), Rep    4.468(3) ....       2.14 s.u-Ratio
                     BA3  -BA3     1.555   2.555

General Notes



CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z   32                               
         From the CIF: _chemical_formula_sum  Ba2.125 Pd O0.422                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         Ba        68.00     68.00    0.00                                      
         Pd        32.00     32.00    0.00                                      
         O         13.50     13.44    0.06                                      
          Difference between formula and atom_site contents detected.           
          ALERT: check formula stoichiometry or atom site occupancies.          

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.86                 
         From the CIF: _reflns_number_total                336                  
         Count of symmetry unique reflns          289                           
         Completeness (_total/calc)            116.26%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured        47                           
         Fraction of Friedel pairs measured     0.163                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 4 Alert Level C = Please check

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