(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m212-m214 [ doi:10.1107/S1600536803006883 ]

Dipotassium disodium trans-bis(pyrazine-2,3-dicarboxylato)copper(II) dithiocyanate dihydrate

M.-S. Wang, L.-Z. Cai, G.-W. Zhou, G.-C. Guo, J.-G. Mao and J.-S. Huang

Online 31 March 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
H-atom completeness 51%
R factor = 0.040
wR factor = 0.106
Data-to-parameter ratio = 11.4

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 _chemical_formula_moiety. This is           
          usually due to the moiety formula being in the wrong format.          
          Atom count from _chemical_formula_sum:   C14 H8 Cu1 K2 N6 Na2 O10 S2  
          Atom count from _chemical_formula_moiety:C16 H4 Cu1 K2 N6 Na2 O8 S2   

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:C14 H8 Cu1 K2 N6 Na2 O10 S2     
          Atom count from the _atom_site data:  C14 H4 Cu1 K2 N6 Na2 O10 S2     

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  C14 H8 Cu K2 N6 Na2 O10 S2        
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         28.00     28.00    0.00                                      
         H         16.00      8.00    8.00                                      
         Cu         2.00      2.00    0.00                                      
         K          4.00      4.00    0.00                                      
         N         12.00     12.00    0.00                                      
         Na         4.00      4.00    0.00                                      
         O         20.00     20.00    0.00                                      
         S          4.00      4.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?