Acta Cryst. (2006). E62, m1734-m1736  [ doi:10.1107/S1600536806024627 ]

Octa-n-butylbis(₂-4-chloro-3,5-dinitrobenzoato-²O:O')bis(4-chloro-3,5-dinitrobenzoato-O)di-₃-oxo-tetratin(IV)

Aziz-ur-Rehman, S. Shahzadi, S. Ali and M. Helliwell

Online 6 July 2006

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.032
• wR factor = 0.086
• Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.67 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.30 Ratio 
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H18F   ..  H29A    ..       2.13 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4     
            O7  -SN1 -O1  -C1   -141.40  0.50   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            O1  -SN1 -O7  -C8    -58.20  0.70   1.555   1.555   1.555   1.555   

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   4 ALERT type 4 Improvement, methodology, query or suggestion

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