Alkyl and Alkylidene Tantalum−Lithium Complexes Supported by an Anionic Triazacyclononane Ligand
Schmidt, Joseph A. R.; Chmura, Stephen A.; Arnold, John; Organometallics 20 (2001) 1062–; doi:10.1021/om0010621

data_4077269
_publ_section_title
;
 Alkyl and Alkylidene Tantalum&#x2212;Lithium Complexes Supported by an
 Anionic Triazacyclononane Ligand
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1062
_journal_paper_doi               10.1021/om0010621
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C32 H64 Li N4 Si2 Ta '
_chemical_formula_sum            'C32 H64 Li N4 Si2 Ta'
_chemical_formula_weight         748.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Fri Jan 26 14:18:22 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 103.789(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.572(1)
_cell_length_b                   18.131(2)
_cell_length_c                   20.524(2)
_cell_measurement_reflns_used    2045
_cell_measurement_temperature    154.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     3820.7(7)
_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      154.2
_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  0.1132
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15722
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.63
_refine_diff_density_min         -1.16
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.169
_refine_ls_R_factor_obs          0.0614
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0894
_reflns_number_observed          2030
_reflns_number_total             5684
_reflns_observed_criterion       I>3.00sigma
_cod_data_source_file            om0010621.cif
_cod_data_source_block           (MeSiCH2)(ArN=)Ta(CHSiMe3)(iPr2-TACN)Li
_cod_original_cell_volume        3820.6(7)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C32 H64 Li N4 Si2 Ta '
_cod_database_code               4077269