(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2654-o2655 [ doi:10.1107/S1600536805021057 ]

4-(2-Bromo-4-chlorophenoxy)phthalonitrile

S. Atalay, N. Ocak Ískeleli, E. Agar and N. Akdemir

Online 23 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.057
wR factor = 0.144
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.102
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.10       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.64 mm    
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.03       
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C3     ...       1.46 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C8     ...       1.43 Ang.  

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

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