Facile hydrogen atom transfer to iron(III) imido radical complexes supported by a dianionic pentadentate ligand
Spasyuk, Denis M.; Carpenter, Stephanie H.; Kefalidis, Christos E.; Piers, Warren E.; Neidig, Michael L.; Maron, Laurent; Chemical Science 7 (2016) 5939–5944; doi:10.1039/c6sc01433j

data_1543379
_publ_section_title
;
 Facile hydrogen atom transfer to iron(III) imido radical complexes
 supported by a dianionic pentadentate ligand
;
_journal_coden_ASTM              CSHCCN
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              5939
_journal_page_last               5944
_journal_paper_doi               10.1039/c6sc01433j
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C29 H25 B2 Fe N9'
_chemical_formula_sum            'C29 H25 B2 Fe N9'
_chemical_formula_weight         577.05
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-27 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.0480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.98
_cell_measurement_theta_min      3.67
_cell_volume                     2723.08(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_point_group_measured_fraction_full 0.974
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_exptl_crystal_colour            Green
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.3737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4290
_reflns_number_total             4721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01433j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1543379--1543384.cif.'
_cod_original_cell_volume        2723.08(6)
_cod_database_code               1543379
_shelxl_version_number           2013-4
_shelx_res_checksum              83380