(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1499-o1500 [ doi:10.1107/S160053680401709X ]

2,2'-Dibromo-3,3',4,4',5,5',6,6'-octamethyl-1,1'-biphenyl

H. Karunadasa, C. Leggett and S. Wong

Online 7 August 2004

Key indicators

Single-crystal X-ray study
T = 174 K
Mean (C-C) = 0.007 Å
R factor = 0.038
wR factor = 0.050
Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      24.69 Deg.

Author Response: Due to the disorder within the molecule, there was a rapid drop-off in intensity with increasing sin(theta/lambda). This resulted in few data being recorded at high angle, and hence the data were only integrated to 0.85A.


Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          1       

Alert level C
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5877
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6].....      24.69 Deg.  
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C10     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C11     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C10     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C11     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C10     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C11     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      15.00 Perc. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C1     -   C2     ...       1.39 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br2    ..  Br2     ..       3.53 Ang.  

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

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