Spectroscopic and Reactivity Comparisons between Nonheme Oxoiron(IV) and Oxoiron(V) Species Bearing the Same Ancillary Ligand.
Dantignana, Valeria; Serrano-Plana, Joan; Draksharapu, Apparao; Magallón, Carla; Banerjee, Saikat; Fan, Ruixi; Gamba, Ilaria; Guo, Yisong; Que, Jr, Lawrence; Costas, Miquel; Company, Anna; Journal of the American Chemical Society 141 (2019) 15078–15091; doi:10.1021/jacs.9b05758

data_4128967
_publ_section_title
;
 Spectroscopic and Reactivity Comparisons between Nonheme Oxoiron(IV) and
 Oxoiron(V) Species Bearing the Same Ancillary Ligand.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15078
_journal_page_last               15091
_journal_paper_doi               10.1021/jacs.9b05758
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C18 H30 Fe N6, 2(F6 Sb)'
_chemical_formula_sum            'C18 H30 F12 Fe N6 Sb2'
_chemical_formula_weight         857.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.913(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.573(3)
_cell_length_b                   8.2260(11)
_cell_length_c                   19.595(3)
_cell_measurement_reflns_used    6318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.36
_cell_volume                     2787.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.087
_diffrn_reflns_theta_min         2.080
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.802306
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2.10 BRUKER 2001'
_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0483P)^2^+1.7238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6501
_reflns_number_total             6704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05758_si_002.cif
_cod_data_source_block           cml1p14
_cod_original_cell_volume        2787.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4128967
_shelxl_version_number           2013-3
_shelx_res_checksum              96644
_shelx_hkl_checksum              61253