(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2012). E68, o2694
[ doi:10.1107/S1600536812034575 ]

4-{(E)-2-[4-(Diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium tetraphenylborate

D.-D. Li, R. Li and S.-L. Li

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.056
wR factor = 0.199
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N2     --  C15     ..       13.0 su   
PLAT330_ALERT_2_B Large Average Phenyl  C-C Dist.  C25    -C30           1.42 Ang. 
PLAT330_ALERT_2_B Large Average Phenyl  C-C Dist.  C37    -C42           1.42 Ang. 
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT148_ALERT_3_C su on the      a  - Axis is (Too) Large ........      0.080 Ang.

Author Response: These su's appear to be correct. Co-editor has checked the authors original P4P file. May reflect poor crystal quality.

PLAT148_ALERT_3_C su on the      b  - Axis is (Too) Large ........     0.0200 Ang.

Author Response: These su's appear to be correct. Co-editor has checked the authors original P4P file. May reflect poor crystal quality.

PLAT148_ALERT_3_C su on the      c  - Axis is (Too) Large ........      0.030 Ang.

Author Response: These su's appear to be correct. Co-editor has checked the authors original P4P file. May reflect poor crystal quality.

PLAT230_ALERT_2_C Hirshfeld Test Diff for    C8     --  C9      ..        7.0 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C9     --  C10     ..        5.3 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15     
PLAT330_ALERT_2_C Large Average Phenyl  C-C Dist.  C19    -C24           1.42 Ang. 
PLAT330_ALERT_2_C Large Average Phenyl  C-C Dist.  C31    -C34           1.42 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0049 Ang  
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.427      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         34      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.11      
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        C17     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for       C17'     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          4 Perc.

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check