A high-spin alkylperoxo-iron(iii) complex with <i>cis</i>-anionic ligands: implications for the superoxide reductase mechanism.
Devi, Tarali; Dutta, Kuheli; Deutscher, Jennifer; Mebs, Stefan; Kuhlmann, Uwe; Haumann, Michael; Cula, Beatrice; Dau, Holger; Hildebrandt, Peter; Ray, Kallol; Chemical science 15 (2024) 528–533; doi:10.1039/d3sc05603a

data_1570521
_publ_section_title
;
 A high-spin alkylperoxo-iron(iii) complex with <i>cis</i>-anionic
 ligands: implications for the superoxide reductase mechanism.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              528
_journal_page_last               533
_journal_paper_doi               10.1039/d3sc05603a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C13 H25 F6 Fe N3 O7 S2'
_chemical_formula_sum            'C13 H25 F6 Fe N3 O7 S2'
_chemical_formula_weight         569.33
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
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_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   15.3809(9)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+7.0943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0901
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_reflns_number_gt                3179
_reflns_number_total             4478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05603a2.cif
_cod_data_source_block           jd419_sq
_cod_depositor_comments          'Adding full bibliography for 1570521.cif.'
_cod_original_cell_volume        4868.5(5)
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_shelx_res_checksum              8184
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