(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m375-m377 [ doi:10.1107/S1600536802011121 ]

The tetrahedral tetrakis(phosphine) complex [bis(diphenylphosphino)butane-P,P]nickel(0)-benzene (1/2.5)

A. J. Edwards, M. Retbøll and E. Wenger

Online 29 June 2002

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.017 Å
R factor = 0.059
wR factor = 0.065
Data-to-parameter ratio = 9.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



REFNR_01  Alert C Ratio of reflections to parameters is < 10 for a              
          centrosymmetric structure                                             
          sine(theta)/lambda                0.6035                              
          Proportion of unique data used    0.2583                              
          Ratio reflections to parameters   8.9839                              

PLAT_602  Alert C VERY LARGE Solvent Accessible VOID(S) in Structure      !

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:C71 H71 Ni1 P4                  
          Atom count from the _atom_site data:  C56 H56 Ni1 P4                  

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C71 H71 Ni P4                     
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        284.00    224.00   60.00                                      
         H        284.00    224.00   60.00                                      
         Ni         4.00      4.00    0.00                                      
         P         16.00     16.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          ALERT: Large difference may be due to a                               
          symmetry error - see SYMMG tests                                      

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    4               
         From the CIF: _chemical_formula_weight          1106.95                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01   56.00  672.62                                         
         H         1.01   56.00   56.45                                         
         Ni       58.69    1.00   58.69                                         
         P        30.97    4.00  123.90                                         
         Calculated formula weight              911.65                          
          ALERT: The ratio of given/expected molecular weight as calculated     
          from the _atom_site* data lies outside                                
          the range 0.90 <> 1.10                                                


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check