Iridium-Catalyzed Addition of Acid Chlorides to Terminal Alkynes
Tomohiro Iwai; Tetsuaki Fujihara; Jun Terao; Yasushi Tsuji; Journal of the American Chemical Society 131 (2009) 6668–6669; doi:10.1021/ja901778y

data_4104391
_publ_contact_author_email       ytsuji@scl.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2514
_publ_contact_author_name        'Yasushi Tsuji'
_publ_contact_author_phone       +81-75-383-2515
_publ_section_title
;
 Iridium-Catalyzed Addition of Acid Chlorides to Terminal Alkynes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6668
_journal_page_last               6669
_journal_paper_doi               10.1021/ja901778y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C75 H98 Cl6 Ir2 O6 P2 '
_chemical_formula_sum            'C75 H98 Cl6 Ir2 O6 P2'
_chemical_formula_weight         1754.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.4000(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.5083(10)
_cell_length_b                   18.2986(5)
_cell_length_c                   22.2170(10)
_cell_measurement_reflns_used    19671
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7278.6(5)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53366
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3528.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     918
_refine_ls_number_reflns         16618
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.6800\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                12211
_reflns_number_total             16618
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja901778y_si_001_1.cif
_cod_data_source_block           '__6'
_cod_original_formula_sum        'C75 H98 Cl6 Ir2 O6 P2 '
_cod_database_code               4104391