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Acta Cryst. (2006). E62, m1542-m1544  [ doi:10.1107/S1600536806021490 ]

[4-(Ferrocene-1-carboxamido)pyridine](tetraphenylporphyrinato)zinc(II) toluene sesquisolvate

P. D. W. Boyd and A. Hosseini

Online 14 June 2006

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checkCIF/PLATON results

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Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.00 Ratio
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.52 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C59 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.65 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 7.00 Perc. PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C70 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C61 PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6 ... ?
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:C70.5 H54 Fe1 N6 O1 Zn1 Atom count from the _atom_site data: C70.5 H53.5 Fe1 N6 O1 Zn1 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 C70.5 H54 Fe1 N6 O1 Zn1 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 141.00 141.00 0.00 H 108.00 107.00 1.00 Fe 2.00 2.00 0.00 N 12.00 12.00 0.00 O 2.00 2.00 0.00 Zn 2.00 2.00 0.00
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 6 ALERT type 4 Improvement, methodology, query or suggestion

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