Iron catalyzed oxidation of benzylic alcohols to benzoic acids.
Stanje, B.; Traar, P.; Schachner, J. A.; Belaj, F.; Mösch-Zanetti, N C; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6412–6420; doi:10.1039/c8dt00819a

data_7046095
_publ_section_title
;
 Iron catalyzed oxidation of benzylic alcohols to benzoic acids.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6412
_journal_page_last               6420
_journal_paper_doi               10.1039/c8dt00819a
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C40 H36 Fe2 N8 O5'
_chemical_formula_sum            'C40 H36 Fe2 N8 O5'
_chemical_formula_weight         820.47
_chemical_name_common
' (m2-oxo)-bis(bis(2-(1-methyl-1H-pyrazol-3-yl)phenolato-N,O)-iron(III))'
_chemical_name_systematic
' (m2-oxo)-bis(bis(2-(1-methyl-1H-pyrazol-3-yl)phenolato-N,O)-iron(III))'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-02-06 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       28
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.280
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_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.416
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_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10603
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_refine_ls_restrained_S_all      1.010
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+2.5747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7956
_reflns_number_total             10603
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7046094--7046095.cif.'
_cod_database_code               7046095
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