Acta Cryst. (2011). E67, m416-m417  [ doi:10.1107/S1600536811008075 ]

[1,2-Bis(diphenylphosphanyl)ethane-²P,P']{2-[(4-nitrobenzoylmethyl)diphenylphosphanyl]phenyl-²C,C'}palladium(II) trifluoromethanesulfonate-dichloromethane-n-hexane (1/1/0.5)

C. Rizzoli, K. Karami and F. Borzooie

Online 9 March 2011

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean (C-C) = 0.004 Å
• Disorder in solvent or counterion
• R factor = 0.029
• wR factor = 0.076
• Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O2     --  N1      ..      11.00 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3     --  N1      ..       9.00 su   
PLAT231_ALERT_4_B Hirshfeld Test (Solvent)   F1     --  C53     ..      11.00 su   
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N1     

Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.05 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C6     --  C7      ..       5.33 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C27    --  C32     ..       5.50 su   
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   S1     --  O6      ..       6.00 su   
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   S1     --  C53     ..       8.00 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C56     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          S1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C53     
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C21    -C26           1.37 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H1     ..  H4      ..       1.93 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         21      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         12      
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT244_ALERT_4_G Low   'Solvent' Ueq as Compared to Neighbors of        C54A     
PLAT244_ALERT_4_G Low   'Solvent' Ueq as Compared to Neighbors of        C54B     
PLAT244_ALERT_4_G Low   'Solvent' Ueq as Compared to Neighbors of        C54C     
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................         18 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  Cl1A   ..  C54C    ..       1.48 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  Cl1A   ..  C54B    ..       1.91 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  Cl2A   ..  C54B    ..       1.46 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  Cl2A   ..  C54C    ..       2.67 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  C54A   ..  C54C    ..       1.15 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  C54A   ..  Cl1C    ..       1.33 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  C54A   ..  Cl2B    ..       1.43 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  C54A   ..  Cl2C    ..       1.64 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  C54A   ..  C54B    ..       1.68 Ang. 

PLAT432_ALERT_2_G Short Inter X...Y Contact  C54A   ..  Cl1B    ..       2.93 Ang. 

PLAT793_ALERT_4_G The Model has Chirality at C1      (Verify) ....          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         14      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   4 ALERT level B = A potentially serious problem, consider carefully
  16 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  18 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  22 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
  13 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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