Bioinspired symmetrical and unsymmetrical diiron complexes for selective oxidation catalysis with hydrogen peroxide.
Trehoux, Alexandre; Guillot, Régis; Clemancey, Martin; Blondin, Geneviève; Latour, Jean-Marc; Mahy, Jean-Pierre; Avenier, Frédéric; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16657–16661; doi:10.1039/d0dt03308a

data_7705920
_publ_section_title
;
 Bioinspired symmetrical and unsymmetrical diiron complexes for selective
 oxidation catalysis with hydrogen peroxide.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16657
_journal_page_last               16661
_journal_paper_doi               10.1039/d0dt03308a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C41 H64 Fe2 N6 O9, 4(Cl O4), O'
_chemical_formula_sum            'C41 H64 Cl4 Fe2 N6 O26'
_chemical_formula_weight         1310.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.3840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.7372(12)
_cell_length_b                   12.3704(5)
_cell_length_c                   19.2633(7)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.71
_cell_volume                     6459.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 4.3.1'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXLE
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.967
_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  0.0265
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47118
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.502
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9112
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.613
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8160
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0930
_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^)+(0.1595P)^2^+24.7046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.2963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6733
_reflns_number_total             8160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03308a2.cif
_cod_data_source_block           3
_cod_original_cell_volume        6459.7(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7705920
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              74727