Acta Cryst. (2003). E59, m218-m219  [ doi:10.1107/S1600536803006573 ]

A synchrotron study of ₃-chloro-tri--chloro-₃-sulfido-hexakis(triphenylphospine)triruthenium(II)-tetrahydrofuran-water (1/1.25/0.75)

V.-A. Tolhurst, D. Cookson and P. Turner

Online 31 March 2003

Key indicators

• Single-crystal synchrotron study
• T = 123 K
• Mean (C-C) = 0.015 Å
• Disorder in solvent or counterion
• R factor = 0.089
• wR factor = 0.243
• Data-to-parameter ratio = 13.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



DIFF_020  Alert A _diffrn_standards_interval_count and                          
          _diffrn_standards_interval_time are missing. Number of measurements   
          between standards or time (min) between standards.                    


 Alert Level B:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           19.00                 
         From the CIF: _reflns_number_total              15139                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns        17306                           
         Completeness (_total/calc)             87.48%                          
          Alert B: < 90% complete (theta max?)                                  


 Alert Level C:



THETM_01  Alert C The value of sine(theta_max)/wavelength is less than 0.590    
          Calculated sin(theta_max)/wavelength =    0.5820                      

PLAT_302  Alert C Anion/Solvent Disorder .......................      31.00 Perc.

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      78.00 A   3

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     51
                   P4  -RU2 -CL4 -RU1   -11.50  0.60   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     56
                   P4  -RU2 -CL4 -RU3    72.20  0.60   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #    140
                   CL4 -RU2 -P4  -C55   101.20  0.70   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #    145
                   CL4 -RU2 -P4  -C61  -134.70  0.70   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #    150
                   CL4 -RU2 -P4  -C67   -13.00  0.80   1.555   1.555   1.555   1.555

PLAT_721  Alert C Bond    Calc     1.49922, Rep     1.48880, Dev.      0.01 Ang.
                     C118 -C119    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:   C113 H100 Cl4 O2 P6 Ru3 S1   
          Atom count from _chemical_formula_moiety:C113 H101.5 Cl4 O2 P6 Ru3 S1 

ABSMU_01  Radiation type not identified. Calculation of                         
          _exptl_absorpt_correction_mu not performed.                           

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           19.00                 
         From the CIF: _reflns_number_total              15139                  
         From the CIF: _diffrn_reflns_limit_ max hkl   14.   16.   29.          
         From the CIF: _diffrn_reflns_limit_ min hkl  -14.  -16.  -29.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   16.   17.   30.                               
         Calculated minimum hkl  -16.  -17.  -30.                               
          ALERT: Expected hkl max differ from CIF values                        


 1 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 9 Alert Level C = Please check

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