pH-Selective Synthesis and Structures of Alkynyl, Acyl, and Ketonyl Intermediates in Anti-Markovnikov and Markovnikov Hydrations of a Terminal Alkyne with a Water-Soluble Iridium Aqua Complex in Water
Seiji Ogo; Keiji Uehara; Tsutomu Abura; Yoshihito Watanabe; Shunichi Fukuzumi; Journal of the American Chemical Society 126 (2004) 16520–16527; doi:10.1021/ja0473541

data_4113316
_publ_contact_author_address
;
    Department of Material and Life Science, Graduate School of Engineering,
 Osaka University, Suita, Osaka 565-0871, Japan
;
_publ_contact_author_email       ' ogo@ap.chem.eng.osaka-u.ac.jp '
_publ_contact_author_fax         ' +81-6-6879-7370 '
_publ_contact_author_name        ' Seiji Ogo '
_publ_contact_author_phone       ' +81-6-6879-4140 '
_publ_section_title
;
 pH-Selective Synthesis and Structures of Alkynyl, Acyl, and Ketonyl
 Intermediates in Anti-Markovnikov and Markovnikov Hydrations of a
 Terminal Alkyne with a Water-Soluble Iridium Aqua Complex in Water
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16520
_journal_page_last               16527
_journal_paper_doi               10.1021/ja0473541
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C28 H28 F6 Ir N2 P'
_chemical_formula_weight         729.73
_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'
_audit_creation_date             'Tue May  4 00:11:23 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 88.936(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.158(1)
_cell_length_b                   13.577(1)
_cell_length_c                   16.160(2)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2886.4(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9935
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23066
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.752
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.52
_refine_diff_density_min         -3.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6586
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.0045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                4381
_reflns_number_total             6586
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0473541si20040818_064235.cif
_cod_data_source_block           '_alkynyl'
_cod_original_cell_volume        2886.2(5)
_cod_original_formula_sum        'C28 H28 F6 Ir N2 P '
_cod_database_code               4113316