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Acta Cryst. (2013). E69, o1122-o1123  [ doi:10.1107/S1600536813016437 ]

4-Carboxypyridin-1-ium 2,4,5-tricarboxybenzoate monohydrate

H. D. Arman and E. R. T. Tiekink


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Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.1 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.3 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.3 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C7 ... 1.53 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 7.031 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 24 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 3 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 3 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 12.84
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 13 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 8 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 7
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 1 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 8 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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