(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1001-o1002 [ doi:10.1107/S1600536806003631 ]

Cocrystallized 1,2-dibromo-4,5-dimethyl-3-nitrobenzene and 1,2-dibromo-4,5,6-trimethyl-3-nitrobenzene

J. M. S. Skakle, B. Gojdka and J. L. Wardell

Online 10 February 2006

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R factor = 0.030
wR factor = 0.073
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C41    ..  C51     ..       3.06 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         H4       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        C41       
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .       H41A       
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C4     ...       1.38 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C4     -   C5     ...       1.39 Ang.  
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C51     
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H41B   ..  H51A    ..       2.11 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br2    ..  O1      ..       3.33 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br2    ..  O1      ..       3.33 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O1     ..  C41     ..       2.98 Ang.  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       1.90 Deg.  
              C41  -C4   -H4      1.555   1.555   1.555                         

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

   4 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion