Investigations into the Mechanism of Inter- and Intramolecular Iron-Catalyzed [2+2] Cycloaddition of Alkenes.
Joannou, Matthew V.; Hoyt, Jordan M.; Chirik, Paul J.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00250

data_4134330
_publ_section_title
;
 Investigations into the Mechanism of Inter- and Intramolecular
 Iron-Catalyzed [2+2] Cycloaddition of Alkenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00250
_journal_year                    2020
_chemical_formula_sum            'C41 H53 Fe N5'
_chemical_formula_weight         671.73
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 111.550(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
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_cell_length_c                   21.158(5)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.03
_cell_volume                     3648(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.970
_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_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0369
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_diffrn_reflns_Laue_measured_fraction_max 0.970
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_diffrn_reflns_point_group_measured_fraction_max 0.970
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_diffrn_reflns_theta_max         74.805
_diffrn_reflns_theta_min         3.034
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_exptl_absorpt_correction_T_max  0.753817
_exptl_absorpt_correction_T_min  0.544452
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_exptl_absorpt_process_details   'TWINABS v2012/1 (BRUKER AXS)'
_exptl_crystal_colour            brown
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             1440
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_exptl_crystal_size_min          0.021
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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^)+(0.0657P)^2^+6.3502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             7283
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              59968