(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1900-o1901 [ doi:10.1107/S1600536805016132 ]

2,4,6-Tris(4-pyridylmethylsulfanyl)-1,3,5-triazine monohydrate

J. J. M. Amoore and C. J. Kepert

Online 28 May 2005

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.002 Å
R factor = 0.032
wR factor = 0.086
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.10
           From the CIF: _diffrn_reflns_theta_full          28.10
           From the CIF: _reflns_number_total               4892
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5184
           Completeness (_total/calc)             94.37%
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.01       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion