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[Contents scheme]

Acta Cryst. (2013). E69, o863-o864
[ doi:10.1107/S1600536813012257 ]

N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate

G. Mangaiyarkarasi and D. Kalaivani


Key indicators

checkCIF/PLATON results

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Datablock: I



Alert level B PLAT420_ALERT_2_B D-H Without Acceptor *O8 - *H8 ... ? PLAT420_ALERT_2_B D-H Without Acceptor *O9 - *H9 ... ?
Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5765 Proportion of unique data used 1.0000 Ratio reflections to parameters 9.4399 THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5765 PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6].. 24.19 Deg. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.44 PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT221_ALERT_2_C Large Solvent/Anion C Ueq(max)/Ueq(min) ... 3.7 Ratio PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 4.0 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference N5 -- C11 .. 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N5 -- C15 .. 0.19 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N5 PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -3.483 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.577 11
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:C16 H24 N5 O9.5 Atom count from the _atom_site data: C16 H23 N5 O9.5 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 4 From the CIF: _chemical_formula_sum C16 H24 N5 O9.50 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 64.00 64.00 0.00 H 96.00 92.00 4.00 N 20.00 20.00 0.00 O 38.00 38.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 11 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 12 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 4 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 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 PLAT231_ALERT_4_G Hirshfeld Test (Solvent) N5 -- C11' .. 7.0 su PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C11' PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 58 % PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O11 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 106 C11 -N5 -C11' 1.555 1.555 1.555 1.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 112 C15 -N5 -C15' 1.555 1.555 1.555 7.40 Deg. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 49
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 14 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 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 10 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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