Acta Cryst. (2001). E57, i77-i79  [ doi:10.1107/S1600536801013241 ]

The first `hexaaqua-' complex of the [Re₆Se₈]²⁺ cluster core, [Re₆Se₈(OH)₂(H₂O)₄]·12H₂O

Z.-P. Zheng, H. D. Selby and B. K. Roland

Online 10 August 2001

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (Re-O) = 0.007 Å
• R factor = 0.027
• wR factor = 0.068
• Data-to-parameter ratio = 29.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

PLATON alerts of the form PLAT_7?? have been detected for an inorganic
structure. These tests are under development  for inorganics and
comments are welcomed. It is not necessary to supply a data
validation response form for these alerts at this time.


 Alert Level A:



PLAT_732  Alert A Angle   Calc   91.44(17), Rep    91.44(2) ....       8.95 s.u-Ratio
                     O1   -RE1  -SE2     1.555   1.555   1.555

PLAT_733  Alert A Torsion Calc -144.35(17), Rep  -144.36(1) ....       9.90 s.u-Ratio
                     O1  -RE1 -SE3 -RE1    1.555   1.555   1.555   3.675

PLAT_733  Alert A Torsion Calc  144.36(17), Rep   144.36(1) ....       9.90 s.u-Ratio
                     O1  -RE1 -SE3 -RE1    1.555   1.555   1.555   2.765


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90    
          Tmin and Tmax reported:      0.629     1.000                          
          Tmin' and Tmax expected:      0.586     0.708                         
          RR' =      0.760                                                      
          Please check that your absorption correction is appropriate.          

CHEMW_01  Alert C The ratio of given/expected molecular weight as calculated    
          from the _chemical_formula_sum lies outside                           
          the range 0.99 <> 1.01                                                
          Calculated formula weight =  2036.8691                                
          Formula weight given      =  2071.1499                                

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      3
                   SE2 -RE1 -SE2 -RE1   -21.70  0.80   3.675   1.555   1.555  21.655

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     10
                   SE2 -RE1 -SE2 -RE1    49.90  0.80   3.675   1.555   1.555   2.765

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     16
                   SE2 -RE1 -SE3 -RE1    35.64  0.02  20.565   1.555   1.555   3.675

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     23
                   SE2 -RE1 -SE3 -RE1   -35.64  0.02  20.565   1.555   1.555   2.765

PLAT_733  Alert C Torsion Calc    70.47(2), Rep    70.47(1) ....       2.86 s.u-Ratio
                     RE1 -RE1 -SE3 -RE1   21.655   1.555   1.555   3.675

PLAT_733  Alert C Torsion Calc   -70.46(2), Rep   -70.47(1) ....       2.86 s.u-Ratio
                     RE1 -RE1 -SE3 -RE1   20.565   1.555   1.555   2.765

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      0.708                            
          Tmax scaled      0.708 Tmin scaled      0.445                         

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    3               
         From the CIF: _chemical_formula_weight          2071.15                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         O        16.00   18.00  287.98                                         
         Se       78.96    8.00  631.68                                         
         Re      186.21    6.00 1117.24                                         
         Calculated formula weight             2036.90                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                


 3 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 8 Alert Level C = Please check

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