Acta Cryst. (2002). E58, m540-m542  [ doi:10.1107/S1600536802015994 ]

A nanoporous three-dimensional metal coordination polymer {(NH₄)₂Zn[C₆H₂(COO)₄]·8H₂O}_n

Y.-Q. Sun, J. Zhang and G.-Y. Yang

Online 13 September 2002

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.003 Å
• H-atom completeness 39%
• Disorder in solvent or counterion
• R factor = 0.032
• wR factor = 0.097
• Data-to-parameter ratio = 13.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      21.00 Perc.

PLAT_353  Alert C Long  N-H Bond (0.87A)     N      -   H14    =       1.05 Ang.

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:   C10 H26 N2 O16 Zn1           
          Atom count from _chemical_formula_moiety:H8 N2 O2                     

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:C10 H26 N2 O16 Zn1              
          Atom count from the _atom_site data:  C10 H10 N2 O16 Zn1              

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C10 H26 N2 O16 Zn                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         40.00     40.00    0.00                                      
         H        104.00     40.00   64.00                                      
         N          8.00      8.00    0.00                                      
         O         64.00     64.00    0.00                                      
         Zn         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?    

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    4               
         From the CIF: _chemical_formula_weight           495.70                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01   10.00  120.11                                         
         H         1.01   10.00   10.08                                         
         N        14.01    2.00   28.01                                         
         O        16.00   16.00  255.98                                         
         Zn       65.39    1.00   65.39                                         
         Calculated formula weight              479.58                          
          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

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check

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