(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o777-o778 [ doi:10.1107/S1600536802010875 ]

(Trimethylsilyl)acetylene

A. D. Bond and J. E. Davies

Online 21 June 2002

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.009 Å
R factor = 0.096
wR factor = 0.273
Data-to-parameter ratio = 20.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



DIFMX_01  Alert B The maximum difference density is > 0.1*ZMAX*1.00             
          _refine_diff_density_max given =      1.532                           
          Test value =      1.400                                               


 Alert Level C:



DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75             
          The relevant atom site should be identified.                          

RFACR_01  Alert C The value of the weighted R factor is > 0.25                  
          Weighted R factor given   0.273                                       

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.46                 
         From the CIF: _reflns_number_total               3566                  
         Count of symmetry unique reflns         2706                           
         Completeness (_total/calc)            131.78%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       860                           
         Fraction of Friedel pairs measured     0.318                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 2 Alert Level C = Please check