Highly enantioselective intermolecular carbene insertion to C-H and Si-H bonds catalyzed by a chiral iridium(III) complex of a D4-symmetric Halterman porphyrin ligand
Jing-Cui Wang; Zhen-Jiang Xu; Zhen Guo; Qing-Hai Deng; Cong-Ying Zhou; Xiao-Long Wan; Chi-Ming Che; Chem.Commun. 48 (2012) 4299–; doi:10.1039/c2cc30441d

data_7107598
_publ_section_title
;
 Highly enantioselective intermolecular carbene insertion to C-H and Si-H
 bonds catalyzed by a chiral iridium(III) complex of a D4-symmetric
 Halterman porphyrin ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              4299
_journal_paper_doi               10.1039/c2cc30441d
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C87 H85 Ir N4 O, C H4 O, 2(C H2 Cl2)'
_chemical_formula_sum            'C90 H93 Cl4 Ir N4 O2'
_chemical_formula_weight         1596.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.4440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8320(5)
_cell_length_b                   28.1647(16)
_cell_length_c                   14.3172(8)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    298
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     3871.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21209
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack (1983), 6678 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14421
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                12394
_reflns_number_total             14421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30441d.txt
_cod_data_source_block           cd201129
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7107598