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_7046094
_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         'C20 H18 Cl Fe N4 O2'
_chemical_formula_sum            'C20 H18 Cl Fe N4 O2'
_chemical_formula_weight         437.68
_chemical_name_common
' chloro-bis[2-(1-methyl-1H-pyrazol-3-yl)phenolato-N,O]-iron(III)'
_chemical_name_systematic
' chloro-bis[2-(1-methyl-1H-pyrazol-3-yl)phenolato-N,O]-iron(III)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.0920(10)
_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.84
_cell_measurement_theta_min      2.61
_cell_volume                     1891.18(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_av_R_equivalents  0.0255
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.9593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5072
_reflns_number_total             5517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00819a2.cif
_cod_data_source_block           K1_3
_cod_depositor_comments
'Adding full bibliography for 7046094--7046095.cif.'
_cod_database_code               7046094
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.901
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