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_4115671
_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_sum            'C44 H86 N4 O Rh Si2 Ta'
_chemical_formula_weight         1027.21
_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'
_audit_creation_date             'Wed Apr 25 12:57:58 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                108.303(1)
_cell_angle_beta                 93.722(1)
_cell_angle_gamma                95.154(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0050(2)
_cell_length_b                   13.5425(3)
_cell_length_c                   17.5754(4)
_cell_measurement_reflns_used    6840
_cell_measurement_temperature    149.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      5.0
_cell_volume                     2464.74(9)
_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      149.2
_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  0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12599
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.47
_refine_diff_density_min         -2.28
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.436
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0524
_refine_ls_wR_factor_obs         0.0444
_reflns_number_observed          5984
_reflns_number_total             7949
_reflns_observed_criterion       I>3.00sigma
_cod_data_source_file            ja016143i_s2_4.cif
_cod_data_source_block
(Me3SiCH2)(iPr2-tacn)Ta(CHSiMe3)(=NAr)Rh(COD)_(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C44 H86 N4 O Rh Si2 Ta '
_cod_database_code               4115671