(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o733 [ doi:10.1107/S1600536809007922 ]

1H-Benzimidazol-2-ylmethyl phenyl ether

N. D. Hassan, H. A. Tajuddin, Z. Abdullah and S. W. Ng

Online 11 March 2009

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.009 Å
R factor = 0.046
wR factor = 0.111
Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   120.000
            Value of melting point given =     0.000
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          8      
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.11  Ang.

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           27.50
           From the CIF: _reflns_number_total               2699
           Count of symmetry unique reflns         2706
           Completeness (_total/calc)             99.74%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

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

   1 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
   2 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