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Acta Cryst. (2005). E61, m1581-m1582  [ doi:10.1107/S1600536805022336 ]

Lithium-tetrakis(pentafluorophenyl)borate-benzene (1/1/2)

M. Bolte, I. Ruderfer and T. Müller

Online 16 July 2005


Key indicators

checkCIF/PLATON results

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Alert level A PLAT213_ALERT_2_A Atom F83 has ADP max/min Ratio ............. 5.70 oblate
Author Response: The displacement ellipsoid of this F atom is elongated, but no model for disorder could be found.
PLAT213_ALERT_2_A Atom C83     has ADP max/min Ratio .............       9.40 prolat
Author Response: The displacement ellipsoid of this F atom is elongated, but no model for disorder could be found.
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H123     
Author Response: This atom belongs to a disordered benzene ring.
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C114   -C114    ..       1.83 Ang.  
Author Response: This atom belongs to a disordered benzene ring and is not fully occupied.

Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 1.102 Test value = 0.900 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 1.10 e/A   3 PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 6 PLAT213_ALERT_2_B Atom F74 has ADP max/min Ratio ............. 4.80 oblate
Author Response: The displacement ellipsoid of this F atom is elongated, but no model for disorder could be found.
PLAT213_ALERT_2_B Atom C75     has ADP max/min Ratio .............       4.80 oblate
Author Response: The displacement ellipsoid of this F atom is elongated, but no model for disorder could be found.
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       C113     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C112     
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....       4.22       
PLAT432_ALERT_2_B Short Inter X...Y Contact  F13    ..  C115    ..       2.71 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  C13    ..  C125    ..       3.06 Ang.  

Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -0.711 Test value = -0.675 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.100 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -0.71 e/A   3 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 8 PLAT213_ALERT_2_C Atom F14 has ADP max/min Ratio ............. 3.80 prolat
Author Response: The displacement ellipsoid of this F atom is elongated, but no model for disorder could be found.
PLAT213_ALERT_2_C Atom C14     has ADP max/min Ratio .............       4.00 prolat
Author Response: The displacement ellipsoid of this F atom is elongated, but no model for disorder could be found.
PLAT213_ALERT_2_C Atom F54     has ADP max/min Ratio .............       3.40 oblate
Author Response: The displacement ellipsoid of this F atom is elongated, but no model for disorder could be found.
PLAT213_ALERT_2_C Atom F75     has ADP max/min Ratio .............       4.00 oblate
Author Response: The displacement ellipsoid of this F atom is elongated, but no model for disorder could be found.
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       2.59 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.81 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.02 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C111     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C115     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C131     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C132     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C134     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C144     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C123     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C133     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C136     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C143     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C122     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.74       
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      39.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT432_ALERT_2_C Short Inter X...Y Contact  C92    ..  C135    ..       3.12 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C106   ..  C113    ..       3.18 Ang.  
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.15 Ratio 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.30 Deg.  
              C114 -C114 -H114    2.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       2.50 Deg.  
              C125 -C121 -H121    2.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       2.60 Deg.  
              C122 -C121 -H12'    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       5.90 Deg.  
              C121 -C122 -H12'    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.20 Deg.  
              C145 -C141 -H141    2.566   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       2.30 Deg.  
              C142 -C141 -H14'    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       4.70 Deg.  
              C141 -C142 -H14'    1.555   1.555   1.555                         

4 ALERT level A = In general: serious problem 11 ALERT level B = Potentially serious problem 42 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 36 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 12 ALERT type 4 Improvement, methodology, query or suggestion

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