Reactivity of a Tantalum-Lithium Alkylidene Supported by an Anionic Triazacyclononane Ligand
Joseph A. R. Schmidt; John Arnold; Journal of the American Chemical Society 123 (2001) 8424–8425; doi:10.1021/ja016143i

data_4115670
_publ_contact_author_address
;
 Dept. of Chemistry
 University of California-Berkeley
 Berkeley, CA  94720-1460
;
_publ_contact_author_email       ' arnold@socrates.berkeley.edu '
_publ_contact_author_fax         ' (510) 643-5482 '
_publ_contact_author_name        ' John Arnold '
_publ_section_title
;
 Reactivity of a Tantalum-Lithium Alkylidene Supported by an Anionic
 Triazacyclononane Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8424
_journal_page_last               8425
_journal_paper_doi               10.1021/ja016143i
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C33 H64 Li N4 O Si2 Ta '
_chemical_formula_sum            'C33 H64 Li N4 O Si2 Ta'
_chemical_formula_weight         776.95
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Sat Apr 21 16:35:27 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1859(3)
_cell_length_b                   19.2859(3)
_cell_length_c                   24.3778(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    166.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     8079.9(2)
_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      166.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_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  0.0745
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33010
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             3216.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_obs          0.0250
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0366
_refine_ls_wR_factor_obs         0.0283
_reflns_number_observed          3179
_reflns_number_total             6371
_reflns_observed_criterion       I>3.00sigma
_cod_data_source_file            ja016143i_s2_3.cif
_cod_data_source_block           (Me3SiCH2)(ArN=)Ta(iPr2-tacn)(C(O)=CHSiMe3)_(3)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C33 H64 Li N4 O Si2 Ta '
_cod_database_code               4115670