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Acta Cryst. (2005). E61, m1495-m1497  [ doi:10.1107/S1600536805021276 ]

A titanium salicylate, Na4[Ti(C7H4O3)3]2·11H2O

R. Dey, K. Mukharjee, V. Langer and P. Roychowdhury

Online 9 July 2005


Key indicators

checkCIF/PLATON results

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Alert level A PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O11W
Author Response: We did not find any H-atom for water oxygen O11W.

Alert level B PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.71 Ratio PLAT430_ALERT_2_B Short Inter D...A Contact O7W .. O10A .. 2.83 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O9W .. O11W .. 2.76 Ang.
Alert level C CHEMW01_ALERT_1_C The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.99 <> 1.01 Calculated formula weight = 1202.5671 Formula weight given = 1180.3700 CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.25 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 33.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O10B PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O10A PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT430_ALERT_2_C Short Inter D...A Contact O7W .. O10B .. 2.86 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
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: C42 H46 Na4 O29 Ti2 Atom count from _chemical_formula_moiety:C42 H24 Na4 O18 Ti2 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:C42 H46 Na4 O29 Ti2 Atom count from the _atom_site data: C42 H24 Na4 O29 Ti2 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 C42 H46 Na4 O29 Ti2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 168.00 168.00 0.00 H 184.00 96.00 88.00 Na 16.00 16.00 0.00 O 116.00 116.00 0.00 Ti 8.00 8.00 0.00
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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