(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o835 [ doi:10.1107/S1600536810005441 ]

4-Methylanilinium nitrate

R. Xu

Online 13 March 2010

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.057
wR factor = 0.156
Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C3     --  C4      ..      18.38 su   
PLAT926_ALERT_1_B Reported and Calculated   R1 * 100.0 Differ by .      -1.49      
PLAT927_ALERT_1_B Reported and Calculated  wR2 * 100.0 Differ by .      -4.73      
PLAT928_ALERT_1_B Reported and Calculated    S value   Differ by .      -0.31      

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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

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