Acta Cryst. (2005). E61, m1373-m1375  [ doi:10.1107/S1600536805018660 ]

[2-Carboxy-2,2',2''-nitrilotris(ethanethiolato)-⁴N,S,S',S''](triphenylphosphine-P)rhenium(III) acetone solvate

E. Schiller, W. Kraus, G. Reck, H. Spies and H.-J. Pietzsch

Online 24 June 2005

Key indicators

• Single-crystal X-ray study
• T = 273 K
• Mean (C-C) = 0.018 Å
• Disorder in main residue
• R factor = 0.074
• wR factor = 0.214
• Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      28.00 Perc. 

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O2B     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C22B     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O1B     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O3A     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O3B     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         18       
PLAT432_ALERT_2_C Short Inter X...Y Contact  O1B    ..  C28B    ..       3.01 Ang.  
PLAT731_ALERT_1_C Bond    Calc   1.359(18), Rep    1.359(8) ......       2.25 su-Rat
              C2   -C3      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     1.37(2), Rep    1.369(8) ......       2.50 su-Rat
              C3   -C4      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     1.36(2), Rep    1.363(8) ......       2.50 su-Rat
              C4   -C5      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc   1.371(17), Rep    1.371(8) ......       2.12 su-Rat
              C8   -C9      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc   1.360(17), Rep    1.359(8) ......       2.12 su-Rat
              C9   -C10     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc   1.365(19), Rep    1.365(8) ......       2.37 su-Rat
              C10  -C11     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc   1.361(19), Rep    1.361(8) ......       2.37 su-Rat
              C11  -C12     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     1.36(2), Rep    1.363(8) ......       2.50 su-Rat
              C15  -C16     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     1.37(2), Rep    1.367(8) ......       2.50 su-Rat
              C16  -C17     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc   1.369(17), Rep    1.369(8) ......       2.12 su-Rat
              C17  -C18     1.555   1.555                                       

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  20 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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