(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2003). E59, o1702-o1703 [ doi:10.1107/S1600536803022384 ]

1,4,7-Tris(p-toluenesulfonyl)-1,4,7-triazacyclononane

A. L. Gott and P. C. McGowan

Online 15 October 2003

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.133
Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -1.272
            Test value =     -1.200
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.127
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13       
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -1.27 e/A   3
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?

   0 ALERT level A = In general: serious problem
   0 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion