Asymmetric Catalysis with an Inert Chiral-at-Metal Iridium Complex
Liang-An Chen; Weici Xu; Biao Huang; Jiajia Ma; Lun Wang; Jianwei Xi; Klaus Harms; Lei Gong; Eric Meggers; Journal of the American Chemical Society 135 (2013) 10598–10601; doi:10.1021/ja403777k

data_4120145
_publ_section_title
;
 Asymmetric Catalysis with an Inert Chiral-at-Metal Iridium Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10598
_journal_page_last               10601
_journal_paper_doi               10.1021/ja403777k
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C40H34IrN3O5S.0.5 H2O'
_chemical_formula_sum            'C40 H35 Ir N3 O5.5 S'
_chemical_formula_weight         869.97
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.32(3)
_cell_angle_beta                 85.39(3)
_cell_angle_gamma                72.16(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7931(18)
_cell_length_b                   10.932(2)
_cell_length_c                   12.430(3)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      0
_cell_volume                     1100.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             433
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6801
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                6801
_reflns_number_total             6801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403777k_si_003.cif
_cod_data_source_block           glxwc
_cod_original_cell_volume        1100.3(4)
_cod_original_formula_sum        'C40 H35 Ir N3 O5.50 S'
_cod_database_code               4120145