(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2001). E57, m39-m40 [ doi:10.1107/S1600536800020122 ]

Tris(N-cyclohexyl-N-methyldithiocarbamato-S)antimony(III)

I. Baba, S. Ibrahim, Y. Farina, A. H. Othman, I. A. Razak, H.-K. Fun and S. W. Ng

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.026
wR factor = 0.054
Data-to-parameter ratio = 38.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_732  Alert B Angle   Calc    64.70(2), Rep   64.70(10) ....       5.00 s.u-Ratio
                     S1   -SB1  -S2      1.555   1.555   1.555

Author response: I have rounded up the last decimal place.

PLAT_732  Alert B Angle   Calc   150.27(2), Rep  150.30(10) ....       5.00 s.u-Ratio
                     S1   -SB1  -S2      2.665   1.555   1.555

Author response: I have rounded up the last decimal place.

PLAT_732  Alert B Angle   Calc    82.34(2), Rep   82.30(10) ....       5.00 s.u-Ratio
                     S1   -SB1  -S2      3.565   1.555   1.555

Author response: I have rounded up the last decimal place.


 Alert Level C:



PLAT_702  Alert C Angle   Calc    87.14(2), Rep   87.10(10), Dev.      2.00 Sigma
                     S1   -SB1  -S1      1.555   1.555   2.665

PLAT_702  Alert C Angle   Calc    87.14(2), Rep   87.10(10), Dev.      2.00 Sigma
                     S1   -SB1  -S1      1.555   1.555   3.565

PLAT_702  Alert C Angle   Calc    87.14(2), Rep   87.10(10), Dev.      2.00 Sigma
                     S1   -SB1  -S1      2.665   1.555   3.565

PLAT_702  Alert C Angle   Calc   150.27(2), Rep  150.30(10), Dev.      1.50 Sigma
                     S1   -SB1  -S2      2.665   1.555   1.555

PLAT_702  Alert C Angle   Calc    82.34(2), Rep   82.30(10), Dev.      2.00 Sigma
                     S1   -SB1  -S2      3.565   1.555   1.555

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and _chemical_formula_moiety. This is           
          usually due to the moiety formula being in the wrong format.          
          Atom count from _chemical_formula_sum:   C24 H42 N3 S6 Sb1            
          Atom count from _chemical_formula_moiety:C24 H42 N3 S6                

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           33.18                 
         From the CIF: _reflns_number_total               3970                  
         Count of symmetry unique reflns         2133                           
         Completeness (_total/calc)            186.12%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1837                           
         Fraction of Friedel pairs measured     0.861                           
         Are heavy atom types Z>Si present          yes                         
          Please check that the estimate of the number of Friedel pairs is      
          correct. If it is not, please give the correct count in the           
          _publ_section_exptl_refinement section of the submitted CIF.          


 0 Alert Level A = Potentially serious problem

 3 Alert Level B = Potential problem

 5 Alert Level C = Please check