(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m333-m335 [ doi:10.1107/S1600536803010249 ]

Diaqua(4,4'-bipyridine)bis(4-cyanobenzoato)cobalt(II)

H.-Y. He, A.-Q. Ma and L.-G. Zhu

Online 16 May 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.035
wR factor = 0.087
Data-to-parameter ratio = 13.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90    
          Tmin and Tmax reported:      0.605     0.815                          
          Tmin' and Tmax expected:      0.780     0.815                         
          RR' =      0.775                                                      
          Please check that your absorption correction is appropriate.          

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.24                 
         From the CIF: _reflns_number_total               2830                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2993                           
         Completeness (_total/calc)             94.55%                          
          Alert C: < 95% complete                                               

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(5)   -   C(8)   =       1.45 Ang.

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      1
                   O1  -CO  -O1  -C1   -103.07  0.13   2.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      8
                   N2  -CO  -N1  -C9    -85.00 53.00   1.565   1.555   1.555   2.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     13
                   N2  -CO  -N1  -C9     95.00 59.00   1.565   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     32
                   C4  -C5  -C8  -N3     44.00 32.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     33
                   C6  -C5  -C8  -N3   -136.00 32.00   1.555   1.555   1.555   1.555


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 8 Alert Level C = Please check