(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o850-o851 [ doi:10.1107/S1600536804009572 ]

1-(p-Anisyl)-2-carboxyethanaminium p-toluenesulfonate

K. M. Lo and S. W. Ng

Online 24 April 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.058
wR factor = 0.166
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.505     0.954
            Tmin' and Tmax expected:      0.937     0.958
            RR' =      0.542
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.54       

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.05 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.37 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.00 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.07 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         S1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C4     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O5   -H5O     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Rat
              N1   -H1N     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H2N     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O5   -H5O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H2N     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Rat
              N1   -H1N     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.81(3), Rep   1.810(10) ......       3.00 su-Rat
              H5O  -O1      1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.91(3), Rep   1.900(10) ......       3.00 su-Rat
              H2N  -O2      1.555   3.656                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C10 H14 N O3                                                      

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   1 ALERT type 4 Improvement, methodology, query or suggestion