[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1546
[ doi:10.1107/S1600536813025014 ]

4-Methoxyanilinium 2-carboxy-4,5-dichlorobenzoate

G. Smith and U. D. Wermuth


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax < 18) ..... 7.54 PLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ..... 3.1 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.5 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 6.3 su PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0070 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.938 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 15
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 4 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 10.25 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 85 %
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 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 6 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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