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_4113317
_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 H30 F6 Ir N2 O P'
_chemical_formula_weight         747.74
_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             'Fri Aug 13 19:28:46 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 95.768(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.873(5)
_cell_length_b                   12.882(4)
_cell_length_c                   29.567(10)
_cell_measurement_reflns_used    11389
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5636(3)
_computing_cell_refinement       CRYSTALCLEAR
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_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
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_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_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  0.063
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45028
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    4.872
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.36
_refine_diff_density_min         -3.41
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.02000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                8213
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0473541si20040818_064317.cif
_cod_data_source_block           '_acyl'
_cod_original_cell_volume        5635(3)
_cod_original_formula_sum        'C28 H30 F6 Ir N2 O P '
_cod_database_code               4113317