(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o652-o655 [ doi:10.1107/S1600536802007274 ]

Treatment of `twinning' in isopropylcyclohexane

D. R. Allan, P. A. McGregor, L. J. McLachlan, S. Parsons and C. R. Pulham

Online 17 May 2002

Key indicators

Powder X-ray study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.061
wR factor = 0.237
Data-to-parameter ratio = 13.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



REFI_020  Alert A _refine_ls_extinction_coef is missing                         
          Extinction coefficient applied in corrections.                        


 Alert Level B:



ABSTM_02  Alert B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75    
          Tmin and Tmax reported:      0.554     1.000                          
          Tmin' and Tmax expected:      0.948     0.979                         
          RR' =      0.572                                                      
          Please check that your absorption correction is appropriate.          

CELLV_02  Alert B The supplied cell volume s.u. differs from that               
          calculated from the cell parameter s.u.'s by > 4                      
          Calculated cell volume su =       8.21                                
          Cell volume su given      =      14.00                                


 Alert Level C:



CRYSR_01  Alert C _exptl_crystal_size_rad not in the CIF when expected.         

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.30                 
         From the CIF: _reflns_number_total               1950                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2140                           
         Completeness (_total/calc)             91.12%                          
          Alert C: < 95% complete                                               

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    1.002(9) ....       2.22 s.u-Ratio
                     C1   -H11     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.01(2), Rep    1.005(9) ....       2.22 s.u-Ratio
                     C2   -H21     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    1.000(9) ....       2.22 s.u-Ratio
                     C2   -H22     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(3), Rep    1.001(9) ....       3.33 s.u-Ratio
                     C3   -H32     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    1.000(9) ....       2.22 s.u-Ratio
                     C4   -H42     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    1.000(9) ....       2.22 s.u-Ratio
                     C5   -H51     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    1.001(9) ....       2.22 s.u-Ratio
                     C5   -H52     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    1.001(9) ....       2.22 s.u-Ratio
                     C6   -H61     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.01(2), Rep    1.003(9) ....       2.22 s.u-Ratio
                     C7   -H71     1.555   1.555

PLAT_731  Alert C Bond    Calc   1.004(19), Rep    1.004(9) ....       2.11 s.u-Ratio
                     C8   -H82     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    1.002(9) ....       2.22 s.u-Ratio
                     C8   -H83     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    1.002(9) ....       2.22 s.u-Ratio
                     C9   -H92     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.00(2), Rep    0.997(9) ....       2.22 s.u-Ratio
                     C9   -H93     1.555   1.555


 1 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 15 Alert Level C = Please check