(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o258 [ doi:10.1107/S1600536809055068 ]

5-Fluoro-2-methyl-3-phenylsulfonyl-1-benzofuran

H. D. Choi, P. J. Seo, B. W. Son and U. Lee

Online 9 January 2010

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.008 Å
R factor = 0.049
wR factor = 0.115
Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         48      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      76.51 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           25.00
           From the CIF: _reflns_number_total               3996
           Count of symmetry unique reflns         2354
           Completeness (_total/calc)            169.75%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1642
           Fraction of Friedel pairs measured     0.698
           Are heavy atom types Z>Si present        yes
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C9     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C24     

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

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