Oxidative Addition of Carbon-Carbon Bonds with a Redox-Active Bis(imino)pyridine Iron Complex
Jonathan M. Darmon; S. Chantal E. Stieber; Kevin T. Sylvester; Ignacio Fernández; Emil Lobkovsky; Scott P. Semproni; Eckhard Bill; Karl Wieghardt; Serena DeBeer; Paul J. Chirik; Journal of the American Chemical Society 134 (2012) 17125–17137; doi:10.1021/ja306526d

data_4118758
_publ_section_title
;
 Oxidative Addition of Carbon-Carbon Bonds with a Redox-Active
 Bis(imino)pyridine Iron Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17125
_journal_page_last               17137
_journal_paper_doi               10.1021/ja306526d
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C44 H43 Fe N3'
_chemical_formula_weight         669.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 101.426(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   23.457(5)
_cell_length_b                   11.424(5)
_cell_length_c                   26.677(5)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.37
_cell_volume                     7007(4)
_computing_cell_refinement       'BRUKER, APEX II SOFTWARE SUITE'
_computing_data_collection       'BRUKER, APEX II SOFTWARE SUITE'
_computing_data_reduction        'BRUKER, APEX II SOFTWARE SUITE'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacavazzo, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70885
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         15844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+6.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                12542
_reflns_number_total             15844
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja306526d_si_003_2.cif
_cod_data_source_block           jmd31
_cod_database_code               4118758