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_1572556
_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
;
2024-06-18 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.075(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.477(12)
_cell_length_b                   9.781(5)
_cell_length_c                   21.869(16)
_cell_measurement_reflns_used    3951
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.20
_cell_volume                     4255(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      287(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker KAPPA APEX2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13888
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.843
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.070
_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         4352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0923P)^2^+1.1504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3285
_reflns_number_total             4352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04880f2.cif
_cod_data_source_block           complex_2_287K
_cod_depositor_comments
'Adding full bibliography for 1572554--1572556.cif.'
_cod_original_cell_volume        4255(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572556
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              81729
_shelx_hkl_checksum              11543