Second sphere effects on H2O2 activation by non-heme FeII complexes: Role of a phenol group in the [H2O2]-dependent accumulation of FeIVO vs FeIIIOOH
Rebilly, Jean-Noël; Herrero, Christian; Sénéchal-David, Katell; Guillot, Régis; Inceoglu, Tanya; Maisonneuve, Hélène; Banse, Frédéric; Chemical Science  (2021) –; doi:10.1039/D1SC03303D

data_1565313
_publ_section_title
;
 Second sphere effects on H2O2 activation by non-heme FeII complexes: Role
 of a phenol group in the [H2O2]-dependent accumulation of FeIVO vs
 FeIIIOOH
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03303D
_journal_year                    2021
_chemical_formula_moiety
'(C33 H48 Fe N7 O3),(F6 P),(C5 H12 O),1/4(CO)'
_chemical_formula_sum            'C38.5 H60 F6 Fe N7 O4.5 P'
_chemical_formula_weight         893.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-26 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.475(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.523(2)
_cell_length_b                   10.7009(5)
_cell_length_c                   21.0891(10)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.36
_cell_volume                     9214.4(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            101577
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_min         1.964
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       plate
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1467P)^2^+27.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8852
_reflns_number_total             14074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03303d2.cif
_cod_data_source_block           '[(mtL42CH2dtbp)FeII(H2O)(OH)]'
_cod_original_sg_symbol_Hall     '-C 2yn'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C38.50 H60 F6 Fe N7 O4.50 P'
_cod_database_code               1565313
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              86203