(IUCr) Crystallography Journals Online checkcif report

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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

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.009 Å
Disorder in main residue
R factor = 0.094
wR factor = 0.246
Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



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