(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o184-o186 [ doi:10.1107/S1600536804000133 ]

2,5,6-Trichloro-4-iodoisophthalonitrile

D. Britton

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 297 K
Mean (Please check) = 0.000 Å
R factor = 0.050
wR factor = 0.095
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      50.00 Perc. 
PLAT431_ALERT_2_B Short Inter HL..A Contact  I14    ..  N13      =       3.06 Ang.  
PLAT431_ALERT_2_B Short Inter HL..A Contact  I24    ..  N23      =       3.14 Ang.  

Alert level C
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?
PLAT431_ALERT_2_C Short Inter HL..A Contact  I24    ..  Cl22     =       3.55 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl15   ..  N13      =       3.10 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl16   ..  N11      =       3.19 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl26   ..  N21      =       3.13 Ang.  

Alert level G
CHEMS02_ALERT_1_G  Please check that you have entered the correct
            _publ_requested_category classification of your compound;
            FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
            FO or CO or EO for organic.
            From the CIF: _publ_requested_category   EO
            From the CIF: _chemical_formula_sum :C8 Cl3 I1 N2
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           25.04
           From the CIF: _reflns_number_total               1872
           Count of symmetry unique reflns         1239
           Completeness (_total/calc)            151.09%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       633
           Fraction of Friedel pairs measured     0.511
           Are heavy atom types Z>Si present          yes

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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