(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1361 [ doi:10.1107/S1600536810017228 ]

4-[(E)-(2-Methoxyphenyl)iminomethyl]-N,N-dimethylaniline

S.-B. Liu, C.-F. Bi, Q. Wang, J. Zuo and Y.-H. Fan

Online 15 May 2010

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.043
wR factor = 0.123
Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O1     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          3      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      89.39 Perc.
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated ..........          !
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8C    ..  N1      ..       2.67 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4     ..  O1      ..       2.64 Ang. 

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           25.01
           From the CIF: _reflns_number_total               2335
           Count of symmetry unique reflns         1327
           Completeness (_total/calc)            175.96%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1008
           Fraction of Friedel pairs measured     0.760
           Are heavy atom types Z>Si present         no
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C8     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C9     

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check