[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3319-o3320
[ doi:10.1107/S1600536812045291 ]

2-Amino-5-methylpyridinium trifluoroacetate

K. Thanigaimani, A. Farhadikoutenaei, N. C. Khalib, S. Arshad and I. A. Razak


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack -0.100 From the CIF: _refine_ls_abs_structure_Flack_su 0.700 PLAT213_ALERT_2_C Atom F3 has ADP max/min Ratio ..... 3.3 prola PLAT213_ALERT_2_C Atom F1X has ADP max/min Ratio ..... 3.4 prola PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 79 Perc.
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 32.72 From the CIF: _reflns_number_total 3216 Count of symmetry unique reflns 1880 Completeness (_total/calc) 171.06% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1336 Fraction of Friedel pairs measured 0.711 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 0.700 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 20 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 3 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 22
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 1 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 3 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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