(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o573 [ doi:10.1107/S1600536812002802 ]

3,3'-[1,2-Phenylenebis(methylene)]bis(1-ethylbenzimidazolium) dibromide

R. A. Haque, M. A. Iqbal, S. Budagumpi, M. Hemamalini and H.-K. Fun

Online 4 February 2012

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
R factor = 0.033
wR factor = 0.080
Data-to-parameter ratio = 28.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.50      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          8      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         32      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         84 Perc.

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           32.54
           From the CIF: _reflns_number_total               8158
           Count of symmetry unique reflns         4472
           Completeness (_total/calc)            182.42%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3686
           Fraction of Friedel pairs measured     0.824
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack          !

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   3 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check