(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o183-o184 [ doi:10.1107/S160053680200082X ]

A new chiral Schiff base: (R)-N,N'-bis(3,5-di-tert-butylsalicylidene)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2,2'-diamine

X. Jia, X. Li and Z. Zhou

Online 25 January 2002

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
R factor = 0.053
wR factor = 0.149
Data-to-parameter ratio = 21.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



RINTA_01  Alert C The value of Rint is greater than 0.10                        
          Rint given   0.103                                                    

STRVAL_01                                                                       
         From the CIF: _refine_ls_abs_structure_Flack    4.000                  
         From the CIF: _refine_ls_abs_structure_Flack_su    3.000               
           Alert C Chirality of atom sites is inverted?                         

PLAT_030  Alert C Refined Extinction parameter within range ....       2.80 Sigma

PLAT_360  Alert C Short  C(sp3)-C(sp3) Bond  C(5)   -   C(6)   =       1.42 Ang.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.50                 
         From the CIF: _reflns_number_total               5130                  
         Count of symmetry unique reflns         3056                           
         Completeness (_total/calc)            167.87%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      2074                           
         Fraction of Friedel pairs measured     0.679                           
         Are heavy atom types Z>Si present           no                         
          ALERT: MoKa measured Friedel data cannot be used to                   
                 determine absolute structure in a light-atom                   
                 study EXCEPT under VERY special conditions.                    
                 It is preferred that Friedel data is merged in such cases.     


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 4 Alert Level C = Please check