(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o589-o590 [ doi:10.1107/S160053680300686X ]

1-(2-Hydroxyethyl)-4-{4,5,6,7-tetrahydro-1-[1-(2-hydroxyethyl)-pyridin-4(1H)-ylidene]-1H-inden-3-yl}pyridinium iodide

G. J. Gainsford, A. J. Kay and A. D. Woolhouse

Online 31 March 2003

Key indicators

Single-crystal synchrotron study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.025
wR factor = 0.071
Data-to-parameter ratio = 8.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



ABSTM_02  Alert A The ratio of Tmax/Tmin expected RT(exp) is > 1.30             
          An absorption correction should be applied.                           
          Tmin and Tmax expected:      0.695     0.991                          
          RT(exp) =      1.426                                                  

THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.5264

Author response: The CCD plate was placed as close to the crystal as was practicable (60 mm); the incomplete shell corresponds to all the available data using the highest wavelength possible on the X9B beamline.


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.98                 
         From the CIF: _reflns_number_total               2300                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2525                           
         Completeness (_total/calc)             91.09%                          
          Alert C: < 95% complete                                               

REFNR_01  Alert C Ratio of reflections to parameters is < 10 for a              
          centrosymmetric structure                                             
          sine(theta)/lambda                0.5264                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   8.7786                              

General Notes



ABSMU_01  Radiation type not identified. Calculation of                         
          _exptl_absorpt_correction_mu not performed.                           


 2 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check