Iron(iv) alkyl complexes: electronic structure contributions to Fe-C bond homolysis and migration reactions that form N-C bonds from N<sub>2</sub>.
Bhutto, Samuel M.; Hooper, Reagan X.; McWilliams, Sean F.; Mercado, Brandon Q.; Holland, Patrick L.; Chemical science 15 (2024) 3485–3494; doi:10.1039/d3sc05939a

data_1571363
_publ_section_title
;
 Iron(iv) alkyl complexes: electronic structure contributions to Fe-C bond
 homolysis and migration reactions that form N-C bonds from N<sub>2</sub>.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3485
_journal_page_last               3494
_journal_paper_doi               10.1039/d3sc05939a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C33 H52 Fe N2 Si, C20 H40 K O8, C4 H8 O'
_chemical_formula_sum            'C57 H100 Fe K N2 O9 Si'
_chemical_formula_weight         1080.42
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_b                   19.8535(4)
_cell_length_c                   27.1355(9)
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.6630
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_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
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_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Rigaku Mercury275R CCD'
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; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Black
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+12.0001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20016
_reflns_number_total             24308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05939a2.cif
_cod_data_source_block           mini-21065
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571363
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              27031