(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o782-o783 [ doi:10.1107/S1600536805003193 ]

4-Chloro-3-(2,3,5-trimethylphenoxy)phthalonitrile

S. Yazici, N. Akdemir, E. Agar, C. Kantar and I. Senel

Online 26 February 2005

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.004 Å
R factor = 0.042
wR factor = 0.116
Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H14D   ..  H15A    ..       1.75 Ang.  
PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H13A   ..  H14A    ..       1.75 Ang.  

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.143
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14       
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C10A   -   C16A   ...       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C11A   -   C17A   ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C10B   -   C16B   ...       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C11B   -   C17B   ...       1.44 Ang.  
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C15A     

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           27.94
           From the CIF: _reflns_number_total               6783
           Count of symmetry unique reflns         3620
           Completeness (_total/calc)            187.38%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3163
           Fraction of Friedel pairs measured     0.874
           Are heavy atom types Z>Si present          yes

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

   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion