(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2002). E58, i19-i20 [ doi:10.1107/S1600536802000806 ]

Strontium dihydrogenphosphite

R. Ouarsal, A. A. Tahiri, B. E. Bali, M. Lachkar and M. Bolte

Online 25 January 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (P-O) = 0.006 Å
H-atom completeness 1%
R factor = 0.068
wR factor = 0.182
Data-to-parameter ratio = 13.2

checkCIF results

No syntax errors found
GLOBAL _publ field problems




 Alert Level A:


PUBL_003  Alert A The contact author's name is missing,                         
           _publ_contact_author_name.                                            

ADDSYM reports no extra symmetry


 Alert Level C:



DIFMN_02  Alert C The minimum difference density is < -0.1*ZMAX*0.75            
          _refine_diff_density_min given =     -3.049                           
          Test value =     -2.850                                               

DIFMN_03  Alert C The minimum difference density is < -0.1*ZMAX*0.75            
          The relevant atom site should be identified.                          

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:   H4 O6 P2 Sr1                 
          Atom count from _chemical_formula_moiety:H2 O3 P1 Sr1                 

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:H4 O6 P2 Sr1                    
          Atom count from the _atom_site data:  O6 P2 Sr1                       

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  H4 O6 P2 Sr                       
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         H          8.00      0.00    8.00                                      
         O         12.00     12.00    0.00                                      
         P          4.00      4.00    0.00                                      
         Sr         2.00      2.00    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           249.59                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         H         1.01    0.00    0.00                                         
         O        16.00    6.00   95.99                                         
         P        30.97    2.00   61.95                                         
         Sr       87.62    1.00   87.62                                         
         Calculated formula weight              245.56                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check