Acta Cryst. (2001). E57, m444-m445  [ doi:10.1107/S1600536801014878 ]

[mer,trans-(NN'N)RuCl₂(NC₅H₅)]·C₇H₈ {NN'N = 2,6-bis-[(dimethylamino)methyl]pyridine}

S. Back, G. Rheinwald, I. del Río, G. van Koten and H. Lang

Online 20 September 2001

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.005 Å
• R factor = 0.052
• wR factor = 0.117
• Data-to-parameter ratio = 23.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           38.62                 
         From the CIF: _reflns_number_total               9359                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns        13764                           
         Completeness (_total/calc)             68.00%                          
          Alert A: < 85% complete (theta max?)                                  

PLAT_706  Alert A H...A   Calc     3.07(5), Rep     2.68(4), Dev.      7.80 Sigma
                     H10C -CL1     1.555   1.555

PLAT_706  Alert A H...A   Calc    27.65(4), Rep     2.73(5), Dev.    623.00 Sigma
                     H4   -CL1     1.555   6.555

PLAT_706  Alert A H...A   Calc    19.95(4), Rep     2.65(4), Dev.    432.50 Sigma
                     H14  -CL2     1.555   3.455

PLAT_707  Alert A D...A   Calc   27.139(3), Rep    3.522(3), Dev.   7872.33 Sigma
                     C4   -CL1     1.555   6.555

PLAT_707  Alert A D...A   Calc   19.619(4), Rep    3.606(4), Dev.   4003.25 Sigma
                     C14  -CL2     1.555   3.455

PLAT_708  Alert A D-H..A  Calc       81(3), Rep      104(3), Dev.      7.67 Sigma
                     C10  -H10C -CL1     1.555   1.555   1.555

PLAT_708  Alert A D-H..A  Calc       52(3), Rep      158(4), Dev.     35.33 Sigma
                     C4   -H4   -CL1     1.555   1.555   6.555

PLAT_708  Alert A D-H..A  Calc       69(2), Rep      170(3), Dev.     50.50 Sigma
                     C14  -H14  -CL2     1.555   1.555   3.455


 Alert Level B:



CRYSS_02  Alert B The value of _exptl_crystal_size_min is > 0.6                 
 Minimum crystal size given =   0.900                                           

CRYSS_02  Alert B The value of _exptl_crystal_size_mid is > 0.8                 
 Mid crystal size given     =   1.200                                           

CRYSS_02  Alert B The value of _exptl_crystal_size_max is > 1.0                 
 Maximum crystal size given =   1.200                                           


 Alert Level C:



PLAT_362  Alert C Short  C(sp3)-C(sp2) Bond  C(1)   -   C(6)   =       1.39 Ang.

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      1
                   N4  -RU1 -N1  -C5     97.00  4.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      6
                   N4  -RU1 -N1  -C1    -79.00  4.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     41
                   N1  -RU1 -N4  -C12   135.00  3.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     46
                   N1  -RU1 -N4  -C16   -42.00  4.00   1.555   1.555   1.555   1.555

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           38.62                 
         From the CIF: _reflns_number_total               9359                  
         From the CIF: _diffrn_reflns_limit_ max hkl   20.   20.   43.          
         From the CIF: _diffrn_reflns_limit_ min hkl  -10.  -13.  -10.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   22.   24.   47.                               
         Calculated minimum hkl  -22.  -24.  -47.                               
          ALERT: Expected hkl max differ from CIF values                        


 9 Alert Level A = Potentially serious problem

 3 Alert Level B = Potential problem

 5 Alert Level C = Please check

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