(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m128-m130 [ doi:10.1107/S1600536803002496 ]

Bis{4-[-(4-acetylphenylimino)benzyl]-3-methyl-1-phenylpyrazol-5-onato}aquacopper(II)

J.-L. Wang, F. Ding and F.-M. Miao

Online 28 February 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
H-atom completeness 96%
R factor = 0.055
wR factor = 0.096
Data-to-parameter ratio = 10.4

checkCIF results

No syntax errors found

Structure: I
------------

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_031  Alert C Refined Extinction Parameter within Range ....       2.67 Sigma

PLAT_733  Alert C Torsion Calc    -94.5(5), Rep    -94.5(2) ....       2.50 su-Ratio
                     N3  -CU1 -N3  -C21    2.556   1.555   1.555   1.555

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:C50 H42 Cu1 N6 O5               
          Atom count from the _atom_site data:  C50 H40 Cu1 N6 O5               

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C50 H42 Cu1 N6 O5                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        200.00    200.00    0.00                                      
         H        168.00    160.00    8.00                                      
         Cu         4.00      4.00    0.00                                      
         N         24.00     24.00    0.00                                      
         O         20.00     20.00    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