Selective [1,4]-Hydrovinylation of 1,3-Dienes with Unactivated Olefins Enabled by Iron Diimine Catalysts.
Schmidt, Valerie A.; Kennedy, C. Rose; Bezdek, Máté J; Chirik, Paul J.; Journal of the American Chemical Society 140 (2018) 3443–3453; doi:10.1021/jacs.8b00245

data_4132017
_publ_section_title
;
 Selective [1,4]-Hydrovinylation of 1,3-Dienes with Unactivated Olefins
 Enabled by Iron Diimine Catalysts.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3443
_journal_page_last               3453
_journal_paper_doi               10.1021/jacs.8b00245
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C33 H48 Fe N2'
_chemical_formula_weight         528.58
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-25 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8062(3)
_cell_length_b                   18.8852(5)
_cell_length_c                   15.2388(4)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.66
_cell_measurement_theta_min      3.81
_cell_volume                     3002.70(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15811
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.693
_diffrn_reflns_theta_min         3.808
_exptl_absorpt_coefficient_mu    4.175
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0552P)^2^+1.5232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4872
_reflns_number_total             5256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b00245_si_001.cif
_cod_data_source_block           vas16
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4132017
_shelxl_version_number           2014-3
_shelx_res_checksum              11546
_shelx_hkl_checksum              9423