(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, m475-m477 [ doi:10.1107/S1600536801015276 ]

The unexpected fixation of CO₂ employing a Cu^IBr(bpy)₂ complex

G. Kickelbick

Online 29 September 2001

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.012 Å
R factor = 0.047
wR factor = 0.110
Data-to-parameter ratio = 8.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.5001

Author response: The measured dataset had a low scattering intensity in the high theta range, therefore we employed a high resolution limit of 1.0 \%A and used this modified dataset for the refinement!


 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.                                   

REFNR_01  Alert C Ratio of reflections to parameters is < 10 for a              
          centrosymmetric structure                                             
          sine(theta)/lambda                0.5001                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   8.2267                              

RINTA_01  Alert C The value of Rint is greater than 0.10                        
          Rint given   0.149                                                    

PLAT_030  Alert C Refined Extinction parameter within range ....       2.50 Sigma

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:   C45 H38 Br2 Cu2 N10 O4       
          Atom count from _chemical_formula_moiety:C45 H40 Br2 Cu2 N10 O4       


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 4 Alert Level C = Please check

The unexpected fixation of CO2 employing a CuIBr(bpy)2 complex

G. Kickelbick

Key indicators

checkCIF results

The unexpected fixation of CO₂ employing a Cu^IBr(bpy)₂ complex