(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m16-m17 [ doi:10.1107/S1600536801020657 ]

Aquabis(2,4'-bipyridine)di(o-sulfobenzimidato)copper(II) at 95 K

P. Naumov, G. Jovanovski and S. W. Ng

Online 14 December 2001

Key indicators

Single-crystal X-ray study
T = 95 K
Mean (C-C) = 0.007 Å
R factor = 0.048
wR factor = 0.104
Data-to-parameter ratio = 17.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



STRVAL_01                                                                       
         From the CIF: _refine_ls_abs_structure_Flack    0.340                  
         From the CIF: _refine_ls_abs_structure_Flack_su    0.020               
           Alert C Flack test results are ambiguous.                            

PLAT_213  Alert C Atom C4      has ADP max/min Ratio ...........       3.10 prolate

PLAT_213  Alert C Atom C16     has ADP max/min Ratio ...........       3.30 prolate

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      93.00 A   3

PLAT_733  Alert C Torsion Calc     -7.4(7), Rep     -7.5(3) ....       2.33 s.u-Ratio
                     N1  -CU1 -N1  -C1     2.657   1.555   1.555   1.555

PLAT_733  Alert C Torsion Calc    -16.9(9), Rep    -16.9(3) ....       3.00 s.u-Ratio
                     N2  -CU1 -N2  -C12    2.657   1.555   1.555   1.555

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.57                 
         From the CIF: _reflns_number_total               4029                  
         Count of symmetry unique reflns         2145                           
         Completeness (_total/calc)            187.83%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1884                           
         Fraction of Friedel pairs measured     0.878                           
         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

 0 Alert Level B = Potential problem

 6 Alert Level C = Please check