(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m107-m109 [ doi:10.1107/S1600536802002799 ]

Dibromotetrakis(4-methylimidazole)copper(II) dihydrate

C. Näther, M. Wriedt and I. Jeß

Online 22 February 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
H-atom completeness 99%
Disorder in solvent or counterion
R factor = 0.043
wR factor = 0.111
Data-to-parameter ratio = 20.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_420  Alert B D-H Without Acceptor       O(1)   -   H(11O)            ?


 Alert Level C:



WEIGH_01  Alert C Extra text has been found in the                              
          _refine_ls_weighting_scheme field. This should be in the              
          _refine_ls_weighting_details field.                                   
          Weighting scheme given as calc w = 1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.893 
          Weighting scheme identified as calc                                   

PLAT_302  Alert C Anion/Solvent Disorder .......................      20.00 Perc.

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:C16 H28 Br2 Cu1 N8 O2           
          Atom count from the _atom_site data:  C16 H27.6 Br2 Cu1 N8 O2         

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  C16 H28 Br2 Cu N8 O2              
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         32.00     32.00    0.00                                      
         H         56.00     55.20    0.80                                      
         Br         4.00      4.00    0.00                                      
         Cu         2.00      2.00    0.00                                      
         N         16.00     16.00    0.00                                      
         O          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?    


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 2 Alert Level C = Please check