(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o897-o898 [ doi:10.1107/S1600536803011280 ]

(9-Anthrylmethyl)trimethylammonium chloride monohydrate

C. M. Beaudry, J. Pehl and K. M. Wovkulich

Online 31 May 2003

Key indicators

Single-crystal X-ray study
T = 148 K
Mean (C-C) = 0.008 Å
R factor = 0.044
wR factor = 0.054
Data-to-parameter ratio = 8.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90    
          Tmin and Tmax reported:      0.800     0.970                          
          Tmin' and Tmax expected:      0.946     0.972                         
          RR' =      0.847                                                      
          Please check that your absorption correction is appropriate.          

THETM_01  Alert C The value of sine(theta_max)/wavelength is less than 0.590    
          Calculated sin(theta_max)/wavelength =    0.5884                      

PLAT_162  Alert C Missing or Zero su (esd) on y-coordinate for .       CL1

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           24.72                 
         From the CIF: _reflns_number_total               4282                  
         Count of symmetry unique reflns         2932                           
         Completeness (_total/calc)            146.04%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1350                           
         Fraction of Friedel pairs measured     0.460                           
         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

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check