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Acta Cryst. (2013). E69, o592-o593
[ doi:10.1107/S1600536813007915 ]

Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate

G. Mangaiyarkarasi and D. Kalaivani

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5884 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 -- C8 .. 6.0 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N8 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N10 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N9 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 PLAT353_ALERT_3_C Long N-H Bond (0.87A) N10 - H10 ... 1.02 Ang. PLAT353_ALERT_3_C Long N-H Bond (0.87A) N9 - H9A ... 1.05 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.588 4
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C13 H15.25 N5 O7.125 Atom count from the _atom_site data: C13 H15 N5 O7.125 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C13 H15.25 N5 O7.125 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 104.00 104.00 0.00 H 122.00 120.00 2.00 N 40.00 40.00 0.00 O 57.00 57.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 7 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.13 Ratio PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 39 Perc. PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O15 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 113 C25' -N10 -C25 1.555 1.555 1.555 26.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 119 C24 -N10 -C24' 1.555 1.555 1.555 43.40 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 36 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 36 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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