(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m228-m230 [ doi:10.1107/S1600536802007420 ]

Poly[triaqua(-hydrogen tartrato)(-tartrato)samarium(III)]

C.-D. Wu, X.-P. Zhan, C.-Z. Lu, H.-H. Zhuang and J.-S. Huang

Online 30 April 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.011 Å
H-atom completeness 94%
R factor = 0.028
wR factor = 0.072
Data-to-parameter ratio = 10.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

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:C8 H15 O15 Sm1                  
          Atom count from the _atom_site data:  C8 H14 O15 Sm1                  

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C8 H15 O15 Sm                     
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         32.00     32.00    0.00                                      
         H         60.00     56.00    4.00                                      
         O         60.00     60.00    0.00                                      
         Sm         4.00      4.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.00                 
         From the CIF: _reflns_number_total               1205                  
         Count of symmetry unique reflns          810                           
         Completeness (_total/calc)            148.77%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       395                           
         Fraction of Friedel pairs measured     0.488                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure