(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2002). E58, m347-m348 [ doi:10.1107/S160053680201053X ]

Dichlorooxo(N,N',N''-trimethyl-1,4,7-triazacyclononane-³N)vanadium(IV)

D. Fiedler, O. S. Miljanic and E. J. Welch

Online 21 June 2002

Key indicators

Single-crystal X-ray study
T = 141 K
Mean (C-C) = 0.007 Å
R factor = 0.038
wR factor = 0.108
Data-to-parameter ratio = 14.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



ABSTM_02  Alert B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75    
          Tmin and Tmax reported:      0.480     0.920                          
          Tmin' and Tmax expected:      0.832     0.894                         
          RR' =      0.560                                                      
          Please check that your absorption correction is appropriate.

Author response: The absorption corrections were applied using SADABS.

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.44                 
         From the CIF: _reflns_number_total               2167                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2478                           
         Completeness (_total/calc)             87.45%                          
          Alert B: < 90% complete (theta max?)

Author response: High angle data were lost due to the twinning within the crystal. Perhaps a resolution cutoff at 0.9 \%A should have been applied.

SYMMS_02  Alert B All angles should not be 90 for a monoclinic cell             
Cell      13.6069    7.7759   12.6586                                           
Angles    90.0000   90.0000   90.0000

Author response: We believe that the real \b is somewhere between 89.9 and 90.1\%. However, due to twinning, the angle is indistinguishable from 90\%.


 Alert Level C:



GOODF_01  Alert C The least squares goodness of fit parameter lies              
          outside the range 0.80 <> 2.00                                        
          Goodness of fit given =      0.718                                    


 0 Alert Level A = Potentially serious problem

 3 Alert Level B = Potential problem

 1 Alert Level C = Please check

Dichlorooxo(N,N',N''-trimethyl-1,4,7-triazacyclononane-3N)vanadium(IV)

D. Fiedler, O. S. Miljanic and E. J. Welch

Key indicators

checkCIF results

Dichlorooxo(N,N',N''-trimethyl-1,4,7-triazacyclononane-³N)vanadium(IV)