Rh(I)-Catalyzed Arylation of Heterocycles via C-H Bond Activation: Expanded Scope through Mechanistic Insight
Jared C. Lewis; Ashley M. Berman; Robert G. Bergman; Jonathan A. Ellman; Journal of the American Chemical Society 130 (2008) 2493–2500; doi:10.1021/ja0748985

data_4107455
_publ_section_title
;
 Rh(I)-Catalyzed Arylation of Heterocycles via C-H Bond Activation:
 Expanded Scope through Mechanistic Insight
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2493
_journal_page_last               2500
_journal_paper_doi               10.1021/ja0748985
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C12 H21 Cl P Rh '
_chemical_formula_sum            'C12 H21 Cl P Rh'
_chemical_formula_weight         334.63
_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'
_audit_creation_date             'Tue Aug  8 10:32:46 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 108.580(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.634(2)
_cell_length_b                   11.825(2)
_cell_length_c                   11.639(2)
_cell_measurement_reflns_used    819
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      2.6
_cell_volume                     1387.3(4)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9522
_diffrn_measured_fraction_theta_max 0.9522
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7752
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       rod
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1852
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0490
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                1852
_reflns_number_total             2709
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0748985-file003.cif
_cod_data_source_block           JCL_compound_7
_cod_original_cell_volume        1387.2(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C12 H21 Cl P Rh '
_cod_database_code               4107455