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_4114406
_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         'C72 H95 Li O7 Ta2 '
_chemical_formula_sum            'C72 H95 Li O7 Ta2'
_chemical_formula_weight         1441.38
_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                87.84(2)
_cell_angle_beta                 79.62(2)
_cell_angle_gamma                84.042(13)
_cell_formula_units_Z            2
_cell_length_a                   11.341(5)
_cell_length_b                   12.419(6)
_cell_length_c                   28.250(11)
_cell_measurement_reflns_used    10657
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3892(3)
_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 0.8382
_diffrn_measured_fraction_theta_max 0.8391
_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       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23904
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.95
_refine_diff_density_min         -2.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     834
_refine_ls_number_reflns         14971
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo^2^ + 3.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                11083
_reflns_number_total             14971
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja037551ksi20030918_054532_4.cif
_cod_data_source_block           Ta2(tBu-L)(C6H3tBu(C6H2OtBu)2)OLi(thf)
_cod_original_cell_volume        3891.6(29)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C72 H95 Li O7 Ta2 '
_cod_database_code               4114406