(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m200-m202 [ doi:10.1107/S1600536802006402 ]

Tris(1,10-phenanthroline)zinc(II) dichromate tetrahydrate

K. Ejsmont, M. Wasielewski and J. Zaleski

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
H-atom completeness 76%
Disorder in solvent or counterion
R factor = 0.047
wR factor = 0.177
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 .......................      13.00 Perc.

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     19
                   N2B -ZN1 -N2A -C12A  129.80  0.80   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     24
                   N2B -ZN1 -N2A -C9A   -54.50  0.90   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     39
                   N2A -ZN1 -N2B -C12B  116.50  0.80   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     44
                   N2A -ZN1 -N2B -C9B   -67.70  0.90   1.555   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:C36 H32 Cr2 N6 O11 Zn1          
          Atom count from the _atom_site data:  C36 H24 Cr2 N6 O11 Zn1          

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    8                               
         From the CIF: _chemical_formula_sum  C36 H32 Cr2 N6 O11 Zn             
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        288.00    288.00    0.00                                      
         H        256.00    192.00   64.00                                      
         Cr        16.00     16.00    0.00                                      
         N         48.00     48.00    0.00                                      
         O         88.00     88.00    0.00                                      
         Zn         8.00      8.00    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

 5 Alert Level C = Please check