Reactivity of Biomimetic Iron(II)-2-aminophenolate Complexes toward Dioxygen: Mechanistic Investigations on the Oxidative C-C Bond Cleavage of Substituted 2-Aminophenols.
Chakraborty, Biswarup; Bhunya, Sourav; Paul, Ankan; Paine, Tapan Kanti; Inorganic chemistry 53 (2014) 4899–4912; doi:10.1021/ic403043e

data_4338301
_publ_section_title
;
 Reactivity of Biomimetic Iron(II)-2-aminophenolate Complexes toward
 Dioxygen: Mechanistic Investigations on the Oxidative C-C Bond Cleavage
 of Substituted 2-Aminophenols.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4899
_journal_page_last               4912
_journal_paper_doi               10.1021/ic403043e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         C28H32FeN5O,ClO4
_chemical_formula_sum            'C28 H32 Cl Fe N5 O5'
_chemical_formula_weight         609.89
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 114.958(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.034(7)
_cell_length_b                   9.392(4)
_cell_length_c                   19.457(11)
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.64
_cell_volume                     2822(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  Ortep
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18825
_diffrn_reflns_theta_full        22.03
_diffrn_reflns_theta_max         22.03
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.9054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
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_refine_diff_density_max         0.609
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1413P)^2^+1.8971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                2260
_reflns_number_total             3435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403043e_si_002.cif
_cod_data_source_block           bc220
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338301--4338302.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338301