(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o889-o890 [ doi:10.1107/S1600536803010961 ]

1(5),6(7)-Diepoxy-4-guaiol hemihydrate

X.-Q. Ma, C.-Z. Liao, J.-Y. Su and L.-M. Zeng

Online 31 May 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.041
wR factor = 0.134
Data-to-parameter ratio = 9.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



WEIGH_01  Alert C Extra text has been found in the                              
          _refine_ls_weighting_scheme field. This should be in the              
          _refine_ls_weighting_details field.                                   
          Weighting scheme given as calc w = 1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.197 
          Weighting scheme identified as calc                                   

PLAT_320  Alert C Check Hybridisation of  C8A    in Main Residue          ?

PLAT_320  Alert C Check Hybridisation of  C8B    in Main Residue          ?

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           26.00                 
         From the CIF: _reflns_number_total               3127                  
         Count of symmetry unique reflns         3140                           
         Completeness (_total/calc)             99.59%                          
         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

 3 Alert Level C = Please check