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_4077267
_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         'C24 H43 Cl2 N4 Ta '
_chemical_formula_sum            'C24 H43 Cl2 N4 Ta'
_chemical_formula_weight         639.48
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             'Fri Jan 26 14:14:36 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5236(3)
_cell_length_b                   11.1383(2)
_cell_length_c                   13.2433(1)
_cell_measurement_reflns_used    7329
_cell_measurement_temperature    160.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     2732.38(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      160.2
_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  0.0226
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12187
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    4.230
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_obs          0.0162
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0193
_reflns_number_observed          3736
_reflns_number_total             4906
_reflns_observed_criterion       I>3.00sigma
_cod_data_source_file            om0010621.cif
_cod_data_source_block           '[(iPr2-tacn)TaCl2=NAr]'
_cod_original_cell_volume        2732.38(6)
_cod_original_sg_symbol_H-M      'P n a 21   '
_cod_original_formula_sum        'C24 H43 Cl2 N4 Ta '
_cod_database_code               4077267