(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m337-m339 [ doi:10.1107/S1600536802009868 ]

Diaquabis{2-[(5-méthylpyrazol-3-yl)méthyl]benzimidazole}nickel(II) dichloride dihydrate

F. Sbai, K. Chkirate, R. Regragui, E. M. Essassi and M. Pierrot

Online 14 juin 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.035
wR factor = 0.116
Data-to-parameter ratio = 15.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



PLAT_601  Alert A Structure Contains Solvent Accessible VOIDS of     271.00 A   3


 Alert Level C:



CRYSC_01  Alert C The word below has not been recognised as a standard          
          identifier.                                                           
          bleu                                                                  

CRYSC_01  Alert C No recognised colour has been given for crystal colour.       

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           26.36                 
         From the CIF: _reflns_number_total               6075                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         6533                           
         Completeness (_total/calc)             92.99%                          
          Alert C: < 95% complete                                               

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:   C24 H32 Cl2 N8 Ni1 O4        
          Atom count from _chemical_formula_moiety:C25 H32 N8 Ni1 O4            


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check