(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m524-m526 [ doi:10.1107/S160053680201591X ]

Tris[bis(diethylenetriamine)nickel(II)] bis[hexacyanoferrate(III)] decahydrate

I. Muga, P. Vitoria, J. M. Gutiérrez-Zorrilla, A. Luque and P. Román

Online 13 September 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
H-atom completeness 80%
Disorder in solvent or counterion
R factor = 0.051
wR factor = 0.177
Data-to-parameter ratio = 24.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      17.00 Perc.

PLAT_420  Alert C D-H Without Acceptor       N(11)  -   H(11B)            ?

PLAT_420  Alert C D-H Without Acceptor       N(21)  -   H(21A)            ?

PLAT_420  Alert C D-H Without Acceptor       N(34)  -  *H(34)             ?

PLAT_420  Alert C D-H Without Acceptor       N(41)  -   H(41B)            ?

PLAT_420  Alert C D-H Without Acceptor       N(44)  -  *H(44)             ?

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:C36 H98 Fe2 N30 Ni3 O10         
          Atom count from the _atom_site data:  C36 H78 Fe2 N30 Ni3 O10         

ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      1.056                            
          Tmax scaled      0.743 Tmin scaled      0.549                         

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C36 H98 Fe2 N30 Ni3 O10           
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        144.00    144.00    0.00                                      
         H        392.00    312.00   80.00                                      
         Fe         8.00      8.00    0.00                                      
         N        120.00    120.00    0.00                                      
         Ni        12.00     12.00    0.00                                      
         O         40.00     40.00    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          1399.27                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01   36.00  432.40                                         
         H         1.01   78.00   78.62                                         
         Fe       55.85    2.00  111.69                                         
         N        14.01   30.00  420.21                                         
         Ni       58.69    3.00  176.07                                         
         O        16.00   10.00  159.99                                         
         Calculated formula weight             1378.98                          
          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

 6 Alert Level C = Please check