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_4077268
_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         'C36 H76 Li N4 Si3 Ta '
_chemical_formula_sum            'C36 H76 Li N4 Si3 Ta'
_chemical_formula_weight         837.17
_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 14:16:49 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 99.506(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.476(3)
_cell_length_b                   11.198(2)
_cell_length_c                   21.840(4)
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    154.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     4215.3(13)
_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  0.0780
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20293
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.95
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0322
_reflns_number_observed          3133
_reflns_number_total             7955
_reflns_observed_criterion       I>3.00sigma
_cod_data_source_file            om0010621.cif
_cod_data_source_block           '[(Me3SiCH2)2(ArN=)Ta(CH2SiMe3)(iPr2-TACN)Li]'
_cod_original_cell_volume        4215(1)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C36 H76 Li N4 Si3 Ta '
_cod_database_code               4077268