(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2011). E67, o1407-o1408 [ doi:10.1107/S1600536811017284 ]

2,6-Bis(2-chlorophenyl)-4-oxo-3,5-diphenylheptane-1,1,7,7-tetracarbonitrile

A. J. Ali, S. Athimoolam, S. A. Bahadur and V. P. A. Raja

Online 14 May 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.061
wR factor = 0.211
Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure        !

Author Response: During the structure analysis, it was observed that the unit cell contains large accessible voids in the crystal structure which tend to host disordered solvent molecules. This affects the diffraction pattern,mostly at low scattering angles; this was corrected with the SQUEEZE program (PLATON; Spek, 2009).


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.38 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C34     
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          3      

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       4.05 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    Cl1    --  C26     ..       7.00 su   
PLAT234_ALERT_4_C Large Hirshfeld Difference C34    --  C35     ..       0.23 Ang. 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C35     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C32     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H23    ..  N11     ..       2.65 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H52    ..  N12     ..       2.64 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H36    ..  N12     ..       2.96 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H54    ..  N71     ..       2.91 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H53    ..  N71     ..       2.96 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H64    ..  CL2     ..       2.97 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H64    ..  O1      ..       2.88 Ang. 
PLAT481_ALERT_4_C Long D...A H-Bond Reported C36    ..  N12     ..       3.81 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          2      

Alert level G
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.11      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         25     
            C12 -C1  -C11 -N11   102.00  6.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         26     
            C2  -C1  -C11 -N11   -24.00  7.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         27     
            C11 -C1  -C12 -N12  -131.00 13.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         28     
            C2  -C1  -C12 -N12    -7.00 13.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         83     
            C72 -C7  -C71 -N71    17.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         84     
            C6  -C7  -C71 -N71   -60.00 27.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         85     
            C71 -C7  -C72 -N72    31.00 24.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         86     
            C6  -C7  -C72 -N72   -94.00 24.00   1.555   1.555   1.555   1.555  
PLAT793_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C5      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C6      (Verify) ....          R      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
  21 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check