Iron-Catalyzed Suzuki-Miyaura Coupling of Alkyl Halides
Takuji Hatakeyama; Toru Hashimoto; Yoshiyuki Kondo; Yuichi Fujiwara; Hirofumi Seike; Hikaru Takaya; Yoshinori Tamada; Teruo Ono; Masaharu Nakamura; Journal of the American Chemical Society 132 (2010) 10674–10676; doi:10.1021/ja103973a

data_4102809
_publ_section_title
;
 Iron-Catalyzed Suzuki-Miyaura Coupling of Alkyl Halides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10674
_journal_page_last               10676
_journal_paper_doi               10.1021/ja103973a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C62 H88 Cl2 Fe P2 '
_chemical_formula_sum            'C62 H88 Cl2 Fe P2'
_chemical_formula_weight         1022.08
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.9441(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   27.612(7)
_cell_length_b                   19.743(4)
_cell_length_c                   24.692(6)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     12943(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23534
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
   Higashi, T. (1999). Program for Absorption Correction.
   Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4400.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.72
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11938
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1591P)^2^+72.0283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3023
_reflns_number_gt                7528
_reflns_number_total             11938
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja103973a_si_002.cif
_cod_data_source_block           '__081126_FeCl2_DTB_SciOPP'
_cod_original_formula_sum        'C62 H88 Cl2 Fe P2 '
_cod_database_code               4102809