Synthesis of Anionic Iron(II) Complex Bearing an N-Heterocyclic Carbene Ligand and Its Catalysis for Aryl Grignard Cross-Coupling of Alkyl Halides
Gao, Huan-huan; Yan, Chun-hui; Tao, Xue-Ping; Xia, Ying; Sun, Hong-Mei; Shen, Qi; Zhang, Yong; Organometallics 29 (2010) 4189–; doi:10.1021/om100482w

data_4066476
_publ_section_title
;
 Synthesis of Anionic Iron(II) Complex Bearing an N-Heterocyclic Carbene
 Ligand and Its Catalysis for Aryl Grignard Cross-Coupling of Alkyl
 Halides
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4189
_journal_paper_doi               10.1021/om100482w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C27 H36 Br3 Fe N2, C27 H37 N2, 3(C7 H8)'
_chemical_formula_sum            'C75 H97 Br3 Fe N4'
_chemical_formula_weight         1350.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 127.016(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.818(4)
_cell_length_b                   17.062(2)
_cell_length_c                   20.125(3)
_cell_measurement_reflns_used    15631
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7078.6(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18183
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+19.9014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                5112
_reflns_number_total             6762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100482w_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        7078.8(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4066476