Aryl-Oxygen Bond Cleavage by a Trihydride-Bridging Ditantalum Complex
Hiroyuki Kawaguchi; Tsukasa Matsuo; Journal of the American Chemical Society 125 (2003) 14254–14255; doi:10.1021/ja037551k

data_4114405
_publ_contact_author_address
;
    Coordination Chemistry Laboratories, Institute for Molecular Science,
    Myodaiji, Okazaki 444-8585 Japan
;
_publ_contact_author_email       ' hkawa@ims.ac.jp '
_publ_contact_author_name        ' Hiroyuki Kawaguchi'
_publ_section_title
;
 Aryl-Oxygen Bond Cleavage by a Trihydride-Bridging Ditantalum Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14254
_journal_page_last               14255
_journal_paper_doi               10.1021/ja037551k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C94 H139 K O15.50 Ta2 '
_chemical_formula_sum            'C94 H139 K O15.5 Ta2'
_chemical_formula_weight         1918.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.551(10)
_cell_angle_beta                 64.739(7)
_cell_angle_gamma                83.902(10)
_cell_formula_units_Z            2
_cell_length_a                   17.773(3)
_cell_length_b                   17.833(5)
_cell_length_c                   17.925(4)
_cell_measurement_reflns_used    14709
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5108(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9223
_diffrn_measured_fraction_theta_max 0.9236
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39246
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  1.14
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.69
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         21646
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.5000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                12799
_reflns_number_total             21646
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja037551ksi20030918_054532_3.cif
_cod_data_source_block
'[K(crown)][Ta2(tBuL)(tBC6H2(CH2C6H2OtBuMe)(CHC6H2OtBuMe))O]'
_cod_original_cell_volume        5107.5(19)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C94 H139 K O15.50 Ta2 '
_cod_database_code               4114405