(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m345-m347 [ doi:10.1107/S1600536803009991 ]

Triguanidinium hexahydrogenhexamolybdocobaltate(III) tetrahydrate

U. Lee, S.-J. Jang, H.-C. Joo and K.-M. Park

Online 16 May 2003

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (N-C) = 0.009 Å
H-atom completeness 57%
Disorder in solvent or counterion
R factor = 0.031
wR factor = 0.084
Data-to-parameter ratio = 15.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      23.00 Perc.

PLAT_420  Alert C D-H Without Acceptor       N2     -   H2A               ?

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:C3 H32 Co1 Mo6 N9 O28           
          Atom count from the _atom_site data:  C3 H18 Co1 Mo6 N9 O28           

ABSTM_02  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10             
          Tmin and Tmax reported:      0.603     0.678                          
          Tmin and Tmax expected:      0.423     0.570                          
          RR =      1.199                                                       
          Please check that your absorption correction is appropriate.          

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    1                               
         From the CIF: _chemical_formula_sum  C3 H32 Co Mo6 N9 O28              
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C          3.00      3.00    0.00                                      
         H         32.00     18.00   14.00                                      
         Co         1.00      1.00    0.00                                      
         Mo         6.00      6.00    0.00                                      
         N          9.00      9.00    0.00                                      
         O         28.00     28.00    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                    1               
         From the CIF: _chemical_formula_weight          1276.95                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01    3.00   36.03                                         
         H         1.01   18.00   18.14                                         
         N        14.01    9.00  126.06                                         
         Mo       95.94    6.00  575.64                                         
         O        16.00   28.00  447.97                                         
         Co       58.93    1.00   58.93                                         
         Calculated formula weight             1262.79                          
          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