Acta Cryst. (2003). E59, m249-m251  [ doi:10.1107/S1600536803007918 ]

catena-Poly[[[tetraaqualanthanum(III)]-di--isoniconitinato-²O:O'] nitrate]

L.-Z. Cai, M.-S. Wang, G.-W. Zhou, G.-C. Guo, J.-G. Mao and J.-S. Huang

Online 23 April 2003

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• H-atom completeness 51%
• R factor = 0.042
• wR factor = 0.111
• Data-to-parameter ratio = 12.6

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:C12 H16 La1 N3 O11              
          Atom count from the _atom_site data:  C12 H8 La1 N3 O11               

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C12 H16 La N3 O11                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         48.00     48.00    0.00                                      
         H         64.00     32.00   32.00                                      
         La         4.00      4.00    0.00                                      
         N         12.00     12.00    0.00                                      
         O         44.00     44.00    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           517.19                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01   12.00  144.13                                         
         H         1.01    8.00    8.06                                         
         N        14.01    3.00   42.02                                         
         O        16.00   11.00  175.99                                         
         La      138.91    1.00  138.91                                         
         Calculated formula weight              509.11                          
          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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