(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1288-o1290 [ doi:10.1107/S1600536805010342 ]

(E)-2-Methoxy-6-[(2-trifluoromethylphenylimino)methyl]phenol

O. Sahin, O. Büyükgüngör, C. Albayrak and M. Odabasoglu

Online 9 April 2005

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.006 Å
R factor = 0.054
wR factor = 0.123
Data-to-parameter ratio = 8.0

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.142
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14       
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.97       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A    ..  F2      ..       2.57 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  F3      ..       2.79 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1     ..  F1      ..       2.77 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  F3      ..       2.90 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H15B   ..  O1      ..       2.88 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C11    ..  F3      ..       3.75 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           26.00
           From the CIF: _reflns_number_total               1562
           Count of symmetry unique reflns         1562
           Completeness (_total/calc)            100.00%
           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

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion