(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3746 [ doi:10.1107/S1600536807038615 ]

2,4-Di-tert-butyl-6-(4-nitrophenyliminomethyl)phenol

Y.-F. Sun, X.-L. Wang, S.-Y. Ma and H.-J. Chen

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.008 Å
R factor = 0.078
wR factor = 0.176
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.86

Author Response: This problem has arisen because there is not good quality crystals and the ata collected with a R-AXIS-IV. Several samples were screened. The selected sample exhibited the strongest diffraction behavior. Hence the precision of the structure is lowered.Validation issues a number of other alerts which are related to this issue.


Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _diffrn_reflns_theta_full          25.00
           From the CIF: _reflns_number_total               3066
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3586
           Completeness (_total/calc)             85.50%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.86      
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C14     

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         40 Perc.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C6     -   C7      ..       5.26 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C14    -   C16     ..       6.53 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C18     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          8      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check