Construction of Aryliridium-Salen Complexes: Enantio- and Cis-Selective Cyclopropanation of Conjugated and Nonconjugated Olefins
Hidehiro Suematsu; Shigefumi Kanchiku; Tatsuya Uchida; Tsutomu Katsuki; Journal of the American Chemical Society 130 (2008) 10327–10337; doi:10.1021/ja802561t

data_4108139
_publ_section_title
;
 Construction of Aryliridium-Salen Complexes: Enantio- and Cis-Selective
 Cyclopropanation of Conjugated and Nonconjugated Olefins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10327
_journal_page_last               10337
_journal_paper_doi               10.1021/ja802561t
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C69 H62 Cl2 Ir N2 O5 '
_chemical_formula_sum            'C69 H62 Cl2 Ir N2 O5'
_chemical_formula_weight         1262.39
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                82.9690(16)
_cell_angle_beta                 73.2710(14)
_cell_angle_gamma                75.5050(15)
_cell_formula_units_Z            2
_cell_length_a                   11.5638(6)
_cell_length_b                   13.8887(8)
_cell_length_c                   18.3931(11)
_cell_measurement_reflns_used    21488
_cell_measurement_temperature    183.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2734.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26991
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       prism
_exptl_crystal_F_000             1282.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.45
_refine_diff_density_min         -2.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         20409
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                18482
_reflns_number_total             20409
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja802561t-file001.cif
_cod_data_source_block           '_Ir-salen'
_cod_original_formula_sum        'C69 H62 Cl2 Ir N2 O5 '
_cod_database_code               4108139