Carbon Radical Generation by d0 Tantalum Complexes with α-Diimine Ligands through Ligand-Centered Redox Processes
Hayato Tsurugi; Teruhiko Saito; Hiromasa Tanahashi; John Arnold; Kazushi Mashima; Journal of the American Chemical Society 133 (2011) 18673–18683; doi:10.1021/ja204665s

data_4107132
_publ_section_title
;
 Carbon Radical Generation by d0 Tantalum Complexes with \a-Diimine
 Ligands through Ligand-Centered Redox Processes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18673
_journal_page_last               18683
_journal_paper_doi               10.1021/ja204665s
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C35 H44 Cl7 N2 Ta, C7 H8'
_chemical_formula_sum            'C42 H52 Cl7 N2 Ta'
_chemical_formula_weight         1013.96
_chemical_name_common            7b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.360(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.951(5)
_cell_length_b                   19.163(7)
_cell_length_c                   17.893(7)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.11
_cell_volume                     4455(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39081
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.918
_exptl_absorpt_correction_T_max  0.5930
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.938
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                6572
_reflns_number_total             9118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204665s_si_002_3.cif
_cod_data_source_block           7b
_cod_database_code               4107132