(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o28 [ doi:10.1107/S1600536808040452 ]

3-Amino-5-bromo-2-iodopyridine

K. D. Bunker, N. W. Sach, S. Nukui, A. L. Rheingold and A. Yanovsky

Online 6 December 2008

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.009 Å
R factor = 0.032
wR factor = 0.082
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   100.000
            Value of melting point given =     0.000
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92      
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.11      
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT234_ALERT_4_C Large Hirshfeld Difference N1     --  C1      ..       0.12  Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C5 H4 Br I N2                                                    

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
            Tmin and Tmax reported:      0.234     0.557
            Tmin and Tmax expected:      0.033     0.683
            RR =      8.606
            Please check that your absorption correction is appropriate.

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

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