Oxidatively Triggered Carbon-Carbon Bond Formation in Ene-amide Complexes.
Jacobs, Brian P.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Inorganic chemistry 55 (2016) 4223–4232; doi:10.1021/acs.inorgchem.5b02990

data_4347302
_publ_section_title
;
 Oxidatively Triggered Carbon-Carbon Bond Formation in Ene-amide
 Complexes.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4223
_journal_page_last               4232
_journal_paper_doi               10.1021/acs.inorgchem.5b02990
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C39 H61 Fe N2 P'
_chemical_formula_weight         644.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                68.324(3)
_cell_angle_beta                 78.952(3)
_cell_angle_gamma                86.630(3)
_cell_formula_units_Z            4
_cell_length_a                   10.3180(5)
_cell_length_b                   18.3944(10)
_cell_length_c                   22.0796(11)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.22
_cell_volume                     3821.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.249
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.0863
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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^)+(0.0372P)^2^+3.5722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              17756