(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o638-o640 [ doi:10.1107/S1600536803008055 ]

Dasypogalactone-methanol-water (1/2/1)

U. Flörke, W. P. Suwarso, R. L. Gani, K. Krohn and S. Wang

Online 16 April 2003

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.008 Å
H-atom completeness 97%
R factor = 0.050
wR factor = 0.085
Data-to-parameter ratio = 11.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



RINTA_01  Alert C The value of Rint is greater than 0.10                        
          Rint given   0.108                                                    

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:C32 H64 O12                     
          Atom count from the _atom_site data:  C32 H62 O12                     

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C32 H64 O12                       
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        128.00    128.00    0.00                                      
         H        256.00    248.00    8.00                                      
         O         48.00     48.00    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           27.11                 
         From the CIF: _reflns_number_total               4594                  
         Count of symmetry unique reflns         4610                           
         Completeness (_total/calc)             99.65%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         0                           
         Fraction of Friedel pairs measured     0.000                           
         Are heavy atom types Z>Si present           no                         
          Please check that the estimate of the number of Friedel pairs is      
          correct. If it is not, please give the correct count in the           
          _publ_section_exptl_refinement section of the submitted CIF.          


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check