(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o387-o389 [ doi:10.1107/S1600536803003763 ]

Per(3-deoxy)--cyclomannin: an n-butanol hexahydrate inclusion complex

H. J. Lindner, F. W. Lichtenthaler, K. Fujita, C. Yang, D.-Q. Yuan and Y. Nogami

Online 28 February 2003

Key indicators

Single-crystal X-ray study
T = 211 K
Mean (C-C) = 0.005 Å
H-atom completeness 88%
Disorder in solvent or counterion
R factor = 0.039
wR factor = 0.076
Data-to-parameter ratio = 8.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      31.00 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:C40 H82 O31                     
          Atom count from the _atom_site data:  C40 H72 O31                     

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  C40 H82 O31                       
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         80.00     80.00    0.00                                      
         H        164.00    144.00   20.00                                      
         O         62.00     62.00    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           27.06                 
         From the CIF: _reflns_number_total               5703                  
         Count of symmetry unique reflns         5746                           
         Completeness (_total/calc)             99.25%                          
         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