Heterolysis of NH-Indoles by Bifunctional Amido Complexes and Applications to Carboxylation with Carbon Dioxide
Ueno, Atsushi; Kayaki, Yoshihito; Ikariya, Takao; Organometallics 33 (2014) 4479–; doi:10.1021/om500695a

data_4084304
_publ_section_title
;
 Heterolysis of NH-Indoles by Bifunctional Amido Complexes and
 Applications to Carboxylation with Carbon Dioxide
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4479
_journal_paper_doi               10.1021/om500695a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C27.50 H34 Cl Ir N2'
_chemical_formula_sum            'C27.5 H34 Cl Ir N2'
_chemical_formula_weight         620.26
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.774(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   21.4025(11)
_cell_length_b                   16.2806(8)
_cell_length_c                   15.3093(9)
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     4987.6(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55155
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.493
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         6.840
_refine_diff_density_min         -1.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     636
_refine_ls_number_reflns         11337
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0700\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                10637
_reflns_number_total             11337
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500695a_si_002.cif
_cod_data_source_block           3a
_cod_original_formula_sum        'C27.50 H34 Cl Ir N2'
_cod_database_code               4084304