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Acta Cryst. (2014). E70, o95-o96  [ doi:10.1107/S1600536813034077 ]

2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate

R. Paprocka, B. Modzelewska-Banachiewicz and A. K. Gzella


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Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.796 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.88 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 0.80 eA-3 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.069 Check
Alert level G PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 8 PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 2 Why ? PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 979
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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