(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2001). E57, m359-m360 [ doi:10.1107/S1600536801011710 ]

trans-Bis(dicyanamido-N)-trans-bis(imidazole-N')copper(II)

J.-H. Luo, M.-C. Hong, Y.-C. Liang and R. Cao

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.053
wR factor = 0.133
Data-to-parameter ratio = 12.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



CHEMW_01  Alert A The ratio of given/expected molecular weight as calculated    
          from the _chemical_formula_sum lies outside                           
          the range 0.90 <> 1.10                                                
          Calculated formula weight =   331.7862                                
          Formula weight given      =   165.9000                                

DENSD_01  Alert A The ratio of the submitted crystal density and that           
          calculated from the formula is outside the range 0.90 <> 1.10         
          Crystal density given    =      1.657                                 
          Calculated crystal density =      0.829                               


 Alert Level C:



CHEMW_01  Alert C The difference between the given and expected weight for      
          compound is greater 1 mass unit. Check that all hydrogen              
          atoms have been taken into account.                                   

PLAT_420  Alert C D-H Without Acceptor       N(5)   -   H(5A)             ?

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      1.353                            
          Tmax scaled      0.743 Tmin scaled      0.679                         

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    2               
         From the CIF: _chemical_formula_weight           165.90                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01   10.00  120.11                                         
         H         1.01    8.00    8.06                                         
         N        14.01   10.00  140.07                                         
         Cu       63.55    1.00   63.55                                         
         Calculated formula weight              331.79                          
          ALERT: The ratio of given/expected molecular weight as calculated     
          from the _atom_site* data lies outside                                
          the range 0.90 <> 1.10                                                


 2 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check