(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1647 [ doi:10.1107/S160053681101988X ]

2-(4-Methylphenyl)benzonitrile

M. S. Siddegowda, J. P. Jasinski, J. A. Golen and H. S. Yathirajan

Online 11 June 2011

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.003 Å
R factor = 0.040
wR factor = 0.105
Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     --  C2      ..       6.33 su   
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      

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           28.28
           From the CIF: _reflns_number_total               1546
           Count of symmetry unique reflns         1550
           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
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C1     -   C2     ...       1.44 Ang. 

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check