Neutral and Cationic Alkyl Tantalum Imido Complexes: Synthesis and Migratory Insertion Reactions.
Anderson, Laura L.; Schmidt, Joseph A. R.; Arnold, John; Bergman, Robert G.; Organometallics 25 (2006) 3394–3406; doi:10.1021/om060081t

data_4075166
_publ_section_title
;
 Neutral and Cationic Alkyl Tantalum Imido Complexes: Synthesis and
 Migratory Insertion Reactions.
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3394
_journal_page_last               3406
_journal_paper_doi               10.1021/om060081t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C25 H30 N Ta '
_chemical_formula_sum            'C25 H30 N Ta'
_chemical_formula_weight         525.47
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_primary     direct
_audit_creation_date             'Sat Feb  2 17:57:44 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.1584(4)
_cell_length_b                   11.1584(4)
_cell_length_c                   10.1563(5)
_cell_measurement_reflns_used    4201
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     1095.14(8)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      133.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4878
_diffrn_reflns_theta_max         24.70
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.020
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            color
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.50
_refine_diff_density_min         -1.48
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0315
_refine_ls_wR_factor_gt          0.0307
_reflns_number_gt                2062
_reflns_number_total             2340
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            om060081tsi20060125_023927.cif
_cod_data_source_block           Bn3Ta_NtBu_for_L2A_by_JS
_cod_original_cell_volume        1095.14(7)
_cod_original_sg_symbol_H-M      'P 3 1 c    '
_cod_original_formula_sum        'C25 H30 N Ta '
_cod_database_code               4075166