Acta Cryst. (2002). E58, m602-m605  [ doi:10.1107/S1600536802017099 ]

The two-dimensional coordination polymer tetraaquamesaconatobarium(II), [Ba(C₅H₄O₄)(OH₂)₄]_n

A. Briceño, J. M. Delgado and G. Díaz de Delgado

Online 30 September 2002

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.007 Å
• H-atom completeness 34%
• R factor = 0.046
• wR factor = 0.132
• Data-to-parameter ratio = 19.0

checkCIF results

No syntax errors found


 Alert Level B:



PLAT_110  Alert B ADDSYM detects potential lattice centering or halving   ?

PLAT_112  Alert B ADDSYM Detects Additional (Pseudo) Symm. Elem.          B

PLAT_113  Alert B ADDSYM suggests Pseudo/New Spacegroup ........       P21/m

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:C5 H12 Ba1 O8                   
          Atom count from the _atom_site data:  C5 H4 Ba1 O8                    

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C5 H12 Ba O8                      
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         20.00     20.00    0.00                                      
         H         48.00     16.00   32.00                                      
         Ba         4.00      4.00    0.00                                      
         O         32.00     32.00    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           337.49                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01    5.00   60.06                                         
         H         1.01    4.00    4.03                                         
         O        16.00    8.00  127.99                                         
         Ba      137.33    1.00  137.33                                         
         Calculated formula weight              329.41                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                


 0 Alert Level A = Potentially serious problem

 3 Alert Level B = Potential problem

 0 Alert Level C = Please check

Copyright © International Union of Crystallography
IUCr Webmaster