(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o1080 [ doi:10.1107/S1600536812010732 ]

(E)-Benzaldehyde O-{[3-(pyridin-3-yl)isoxazol-5-yl]methyl}oxime

R. Moreno-Fuquen, A. E. Loaiza, J. Diaz-Velandia, A. R. Kennedy and C. A. Morrison

Online 17 March 2012

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.006 Å
R factor = 0.059
wR factor = 0.136
Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0056 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          7      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.594         12      

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           24.99
           From the CIF: _reflns_number_total               4762
           Count of symmetry unique reflns         2469
           Completeness (_total/calc)            192.87%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2293
           Fraction of Friedel pairs measured     0.929
           Are heavy atom types Z>Si present         no
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          40 Perc.

   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
   3 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check