(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o999-o1000 [ doi:10.1107/S1600536806004168 ]

4-(2-Naphthoxy)phthalonitrile

R. Ustabas, U. Çoruh, N. Akdemir, E. Agar and H. Kalkan

Online 10 February 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.044
wR factor = 0.112
Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         32 Perc. 
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C2     -   C3      ..       7.35 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C16    -   C17     ..       7.12 su    

Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.632
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT074_ALERT_1_C Occupancy Parameter = 0.0 for ..................        CG2     
PLAT074_ALERT_1_C Occupancy Parameter = 0.0 for ..................        CG1     
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C8      ..       5.54 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C11    -   C12     ..       6.69 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for          O     
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C8     ...       1.45 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C3     ...       1.45 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14    ..  N2      ..       2.64 Ang.  

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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