(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m298-m300 [ doi:10.1107/S160053680200884X ]

A molecular pair having two quadruply bonded dimolybdenum units linked by a terephthalate dianion

F. A. Cotton, J. P. Donahue, C. Lin, C. A. Murillo and J. Rockwell

Key indicators

Single-crystal X-ray study
T = 213 K
Mean (C-C) = 0.010 Å
H-atom completeness 78%
Disorder in solvent or counterion
R factor = 0.057
wR factor = 0.166
Data-to-parameter ratio = 14.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_202  Alert C Isotropic non-H Atoms in Anion/Solvent       =          8

PLAT_302  Alert C Anion/Solvent Disorder .......................      67.00 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:C110 H122 Mo4 N12 O16           
          Atom count from the _atom_site data:  C110 H94 Mo4 N12 O16            

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  C110 H122 Mo4 N12 O16             
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        220.00    220.00    0.00                                      
         H        244.00    188.00   56.00                                      
         Mo         8.00      8.00    0.00                                      
         N         24.00     24.00    0.00                                      
         O         32.00     32.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    2               
         From the CIF: _chemical_formula_weight          2251.96                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01  110.00 1321.21                                         
         H         1.01   94.00   94.75                                         
         N        14.01   12.00  168.08                                         
         O        16.00   16.00  255.98                                         
         Mo       95.94    4.00  383.76                                         
         Calculated formula weight             2223.79                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check