[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o841-o842
[ doi:10.1107/S1600536813011896 ]

2-Amino-5-nitropyridinium trifluoroacetate

J. V. Jovita, S. Sathya, G. Usha, R. Vasanthi and K. S. Ezhilarasi


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.4 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT921_ALERT_1_C R1 in the CIF and FCF Differ by ............... 0.0012 PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ............... 0.0036 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... 0.034
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C14 H12 F6 N6 O8 Atom count from _chemical_formula_moiety:C7 H6 F3 N3 O4 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 29 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 2 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT230_ALERT_2_G Hirshfeld Test Diff for F6 -- C14 .. 6.0 su PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 29 % PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C2 F3 O2 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 C5 H6 N3 O2 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 25 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 13
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 16 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster