Base-controlled Mechanistic Divergence between Iron(IV)-Oxo and Iron(III)-Hydroperoxo in the H2O2 Activation by a Nonheme Iron(II) Complex.
Bohn, Antoine; Chinaud-Chaix, Clémence; Cheaib, Khaled; Guillot, Régis; Herrero, Christian; Senechal-David, Katell; rebilly, jean-noël; Banse, Frédéric; Dalton Transactions  (2019) –; doi:10.1039/C9DT03487K

data_7701444
_publ_section_title
;
 Base-controlled Mechanistic Divergence between Iron(IV)-Oxo and
 Iron(III)-Hydroperoxo in the H2O2 Activation by a Nonheme Iron(II)
 Complex.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03487K
_journal_year                    2019
_chemical_formula_moiety         'C23 H28 Fe N6, 2(F6 P) '
_chemical_formula_sum            'C23 H28 F12 Fe N6 P2'
_chemical_formula_weight         734.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-31 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4343(4)
_cell_length_b                   20.4024(5)
_cell_length_c                   17.2272(5)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.32
_cell_volume                     5773.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            104511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         1.547
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.8857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'apex2 Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         17680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0380P)^2^+3.2097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12203
_reflns_number_total             17680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03487k2.cif
_cod_data_source_block           RX1
_cod_database_code               7701444
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              23601