Tantalum Complexes Incorporating Tris(pyrazolyl)Borate Ligands: Syntheses, Structures, and Ethylene Polymerization Behavior
Michiue, Kenji; Oshiki, Toshiyuki; Takai, Kazuhiko; Mitani, Makoto; Fujita, Terunori; Organometallics 28 (2009) 6450–; doi:10.1021/om9004719

data_4069876
_publ_section_title
;
 Tantalum Complexes Incorporating Tris(pyrazolyl)Borate Ligands:
 Syntheses, Structures, and Ethylene Polymerization Behavior
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6450
_journal_paper_doi               10.1021/om9004719
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C48 H57 B Cl2 N7 Ta, C H2 Cl2 '
_chemical_formula_sum            'C49 H59 B Cl4 N7 Ta'
_chemical_formula_weight         1079.62
_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'
_cell_angle_alpha                92.229(7)
_cell_angle_beta                 93.814(8)
_cell_angle_gamma                106.432(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3069(18)
_cell_length_b                   14.326(3)
_cell_length_c                   19.046(4)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.1
_cell_volume                     2425.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22777
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.53
_exptl_absorpt_coefficient_mu    2.524
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.06
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     564
_refine_ls_number_reflns         10113
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0342P)^2^+3.8776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                8717
_reflns_number_total             10113
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om9004719_si_001.cif
_cod_data_source_block           '_Complex3'
_cod_original_cell_volume        2426.0(9)
_cod_original_formula_sum        'C49 H59 B Cl4 N7 Ta '
_cod_database_code               4069876