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Acta Cryst. (2013). E69, m462-m463  [ doi:10.1107/S1600536813019119 ]

Tetraethylammonium dicyanido(5,10,15,20-tetraphenylporphyrinato)ferrate(III) dichloromethane monosolvate

N. Kassenova, O. Hietsoi, R. Yerkassov and M. Shatruk


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Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? Check PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C45 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C41 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C44 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C41 -C46 1.37 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 98 Ang3 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.034 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 57
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:C55 H50 Cl2 Fe1 N7 Atom count from the _atom_site data: C54.99399 H49.98799 Cl1.988 Fe CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C55 H50 Cl2 Fe N7 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 110.00 109.99 0.01 H 100.00 99.98 0.02 Cl 4.00 3.98 0.02 Fe 2.00 2.00 0.00 N 14.00 14.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 14 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 5 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT231_ALERT_4_G Hirshfeld Test (Solvent) C51A -- C52A .. 6.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- C1 .. 6.9 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe2 -- C2 .. 7.3 su PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C53A PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C1A PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C1B PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C1C PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 92 % PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 239 C54A -C53A -H54E 1.555 1.555 1.555 38.09 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 257 H54C -C54A -H54F 1.555 1.555 1.555 36.40 Deg. PLAT794_ALERT_5_G Note: Tentative Bond Valency for Fe1 (III) 3.34 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Fe2 (III) 3.35 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 37 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 68 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... ! Check
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 25 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 5 ALERT type 5 Informative message, check

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