(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m183-m185 [ doi:10.1107/S1600536802006049 ]

(Ethanol-O)nitro(,,,-tetraphenylporphyrinato)cobalt(III)

S. Ohba and H. Seki

Online 12 April 2002

Key indicators

Single-crystal X-ray study
T = 297 K
Mean (C-C) = 0.004 Å
H-atom completeness 83%
R factor = 0.039
wR factor = 0.112
Data-to-parameter ratio = 15.7

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:C46 H34 Co1 N5 O3               
          Atom count from the _atom_site data:  C46 H28 Co1 N5 O3               

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    1                               
         From the CIF: _chemical_formula_sum  C46 H34 Co N5 O3                  
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         46.00     46.00    0.00                                      
         H         34.00     28.00    6.00                                      
         Co         1.00      1.00    0.00                                      
         N          5.00      5.00    0.00                                      
         O          3.00      3.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?