C-H Bond Activation of Heteroarenes Mediated by a Half-Sandwich Iron Complex of N-Heterocyclic Carbene
Yasuhiro Ohki; Tsubasa Hatanaka; Kazuyuki Tatsumi; Journal of the American Chemical Society 130 (2008) 17174–17186; doi:10.1021/ja8063028

data_4108826
_publ_section_title
;
 C-H Bond Activation of Heteroarenes Mediated by a Half-Sandwich Iron
 Complex of N-Heterocyclic Carbene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17174
_journal_page_last               17186
_journal_paper_doi               10.1021/ja8063028
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C31 H39 Fe N2 '
_chemical_formula_sum            'C31 H39 Fe N2'
_chemical_formula_weight         495.51
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   30.02(12)
_cell_length_b                   41.81(16)
_cell_length_c                   8.44(3)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     10593(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.197
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15667
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            brownyellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       needle
_exptl_crystal_F_000             4240.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.386
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1113
_refine_ls_R_factor_gt           0.2438
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2745
_reflns_number_gt                1106
_reflns_number_total             5772
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja8063028_si_003_2.cif
_cod_data_source_block           '_Cp*FeIMes''
_cod_original_cell_volume        10590(70)
_cod_original_formula_sum        'C31 H39 Fe N2 '
_cod_database_code               4108826