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_1565314
_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 H45 Cl Fe N7 O, F6 P, C H2 Cl2'
_chemical_formula_sum            'C34 H47 Cl3 F6 Fe N7 O P'
_chemical_formula_weight         876.96
_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'
_atom_sites_solution_hydrogens   geom
_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                 106.973(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0611(14)
_cell_length_b                   27.640(2)
_cell_length_c                   9.9365(7)
_cell_measurement_reflns_used    1761
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      2.60
_cell_volume                     3956.3(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2854
_diffrn_reflns_av_unetI/netI     0.2235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            93463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         1.414
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0934P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4491
_reflns_number_total             12050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03303d2.cif
_cod_data_source_block           '[(mtL42CH2dtbp)FeIICl]'
_cod_original_cell_volume        3956.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565314
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              39458