(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o904-o905 [ doi:10.1107/S1600536805006793 ]

2,3-Bis(5-bromo-2-thienyl)-6,7-dichloroquinoxaline

V. Stacy, G. Crundwell, J. B. Updegraff III, M. Zeller and A. D. Hunter

Online 11 March 2005

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.031
wR factor = 0.067
Data-to-parameter ratio = 24.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Br2    ..  N1      ..       3.09 Ang.  

Alert level C
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C16 H6 Br2 Cl2 N2 S2                                              

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           30.56
           From the CIF: _reflns_number_total               5351
           Count of symmetry unique reflns         2981
           Completeness (_total/calc)            179.50%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2370
           Fraction of Friedel pairs measured     0.795
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion