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Acta Cryst. (2013). E69, m222
[ doi:10.1107/S1600536813007022 ]

Bis{2,2'-[methylazanediylbis(methylene)]bis(4,6-dimethylphenolato)-[kappa]3O,N,O'}titanium(IV) toluene sesquisolvate

Y. Chung and Y. Kim

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT930_ALERT_2_B Check Twin Law ( 0 1 0)[ 1 5 1] Estimated BASF 0.15 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2
Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5882 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.05 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C42 -C47 1.37 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0087 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.085 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.588 140
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:C48.5 H58 N2 O4 Ti1 Atom count from the _atom_site data: C48.5 H57.5 N2 O4 Ti1 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 2 From the CIF: _chemical_formula_sum C48.5 H58 N2 O4 Ti1 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 97.00 97.00 0.00 H 116.00 115.00 1.00 N 4.00 4.00 0.00 O 8.00 8.00 0.00 Ti 2.00 2.00 0.00 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 1 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 ............ 0.50 Ratio PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 8.65 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ... 2 Units PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C47 PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C57 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 57 Perc. PLAT793_ALERT_4_G The Model has Chirality at N1 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at N2 (Verify) .... S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6 PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 50 Perc. PLAT931_ALERT_5_G Check Twin Law ( 0 1 0)[ ] Estimated BASF 0.15
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 20 ALERT level G = General information/check it is not something unexpected 7 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 7 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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