[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1470
[ doi:10.1107/S1600536812045576 ]


M. C. G. Souza, L. da C. Ferreira, N. M. Comerlato, G. B. Ferreira and L. do C. Visentin

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C8 - C13 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C12 - C13 ... 1.39 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 9 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 3
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:C36 H28 F2 N4 Ni1 O2 Atom count from the _atom_site data: C36 H26 F2 N4 Ni1 O2 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 1 From the CIF: _chemical_formula_sum C36 H28 F2 N4 Ni O2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 36.00 36.00 0.00 H 28.00 26.00 2.00 F 2.00 2.00 0.00 N 4.00 4.00 0.00 Ni 1.00 1.00 0.00 O 2.00 2.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 1 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 4 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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