Iron promoted conjugate addition: implication of the six-centered mechanism based on the isolation of the iron-enolate intermediate
Daisuke Noda; Yusuke Sunada; Takuji Hatakeyama; Masaharu Nakamura; Hideo Nagashima; Chem.Commun. 48 (2012) 12231–; doi:10.1039/c2cc37144h

data_7108681
_publ_section_title
;
 Iron promoted conjugate addition: implication of the six-centered
 mechanism based on the isolation of the iron-enolate intermediate
;
_journal_name_full               Chem.Commun.
_journal_page_first              12231
_journal_paper_doi               10.1039/c2cc37144h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C34 H38 Fe N2 O2'
_chemical_formula_sum            'C34 H38 Fe N2 O2'
_chemical_formula_weight         562.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                59.84(9)
_cell_angle_beta                 75.33(9)
_cell_angle_gamma                84.57(13)
_cell_formula_units_Z            2
_cell_length_a                   11.086(15)
_cell_length_b                   11.68(2)
_cell_length_c                   13.261(6)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.18
_cell_volume                     1435(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11342
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.300
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6279
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0077Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                5702
_reflns_number_total             6279
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc37144h.txt
_cod_data_source_block           '_n4e-enolate'
_cod_database_code               7108681