Mechanistic Insight Into High-Spin Iron(I)-Catalyzed Butadiene Dimerization
Lee, Heejun; Campbell, Michael G.; Hernández Sánchez, Raúl; Börgel, Jonas; Raynaud, Jean; Parker, Sarah E.; Ritter, Tobias; Organometallics 35 (2016) 2923–; doi:10.1021/acs.organomet.6b00474

data_4088820
_publ_section_title
;
 Mechanistic Insight Into High-Spin Iron(I)-Catalyzed Butadiene
 Dimerization
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              2923
_journal_paper_doi               10.1021/acs.organomet.6b00474
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C20 H24 Cl2 Fe N2'
_chemical_formula_weight         419.16
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.6480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.675(2)
_cell_length_b                   14.4213(11)
_cell_length_c                   14.2903(11)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.095
_cell_measurement_theta_min      2.66
_cell_volume                     5565.4(7)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5301
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+8.3740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                3937
_reflns_number_total             5301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00474_si_002.cif
_cod_data_source_block           Complex_1
_cod_original_cell_volume        5565.4(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4088820