(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m148-m151 [ doi:10.1107/S1600536803004690 ]

Tetraaquatetrakis[2-(2-hydroxyethylamino)ethanolato]tetracopper(II) tetranitrate 14/3-hydrate

E. A. Vinogradova, V. N. Kokozay, O. Y. Vassilyeva and B. W. Skelton

Online 7 March 2003

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.014 Å
H-atom completeness 84%
Disorder in solvent or counterion
R factor = 0.064
wR factor = 0.087
Data-to-parameter ratio = 9.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



REFNR_01  Alert C Ratio of reflections to parameters is < 10 for a              
          centrosymmetric structure                                             
          sine(theta)/lambda                0.6249                              
          Proportion of unique data used    0.5698                              
          Ratio reflections to parameters   9.5793                              

PLAT_302  Alert C Anion/Solvent Disorder .......................      26.00 Perc.

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:C16 H57.33329 Cu4 N8 O28.66669  
          Atom count from the _atom_site data:  C16 H48 Cu4 N8 O28.66666        

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    6                               
         From the CIF: _chemical_formula_sum  C16 H57.3333 Cu4 N8 O28.6667      
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         96.00     96.00    0.00                                      
         H        344.00    288.00   56.00                                      
         Cu        24.00     24.00    0.00                                      
         N         48.00     48.00    0.00                                      
         O        172.00    172.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check