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_4108813
_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_sum            'C38 H47 Cl Fe N2'
_chemical_formula_weight         623.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.479(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.416(3)
_cell_length_b                   14.519(2)
_cell_length_c                   16.745(3)
_cell_measurement_reflns_used    7424
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3508.1(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9872
_diffrn_measured_fraction_theta_max 0.9872
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28704
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5273
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                5273
_reflns_number_total             7937
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja8063028_si_002_01.cif
_cod_data_source_block           CpFe(NHC)Cl_Toluene
_cod_original_cell_volume        3508.0(10)
_cod_original_formula_sum        'C38 H47 Cl Fe N2 '
_cod_database_code               4108813