A homoleptic Fe(iv) ketimide complex with a low-lying excited state.
Hertler, Phoebe R.; Sauza-de la Vega, Arturo; Darù, Andrea; Sarkar, Arup; Lewis, Richard A.; Wu, Guang; Gagliardi, Laura; Hayton, Trevor W.; Chemical science 15 (2024) 16559–16566; doi:10.1039/d4sc04880f

data_1572555
_publ_section_title
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 A homoleptic Fe(iv) ketimide complex with a low-lying excited state.
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_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16559
_journal_page_last               16566
_journal_paper_doi               10.1039/d4sc04880f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C44 H56 Fe N4'
_chemical_formula_weight         696.77
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.565(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   21.412(8)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.37
_cell_volume                     4021(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Bruker_KAPPA_APEX_II
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         2.075
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0441
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3054
_reflns_number_total             4131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04880f2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 1572554--1572556.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572555
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              65654
_shelx_hkl_checksum              76970