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_7705919
_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         'C34 H49 Fe2 N6 O7, 3(Cl O4), C H4 O, 2(H2 O)'
_chemical_formula_sum            'C35 H57 Cl3 Fe2 N6 O22'
_chemical_formula_weight         1131.91
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.7520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9932(3)
_cell_length_b                   32.6022(8)
_cell_length_c                   13.3067(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.30
_cell_volume                     4762.3(2)
_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  '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 0.998
_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  0.0748
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.652
_diffrn_reflns_theta_min         1.249
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         14684
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+6.8138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9196
_reflns_number_total             14684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03308a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705919
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              82574