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_4069877
_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         'C50.50 H61 B Cl2 N7 Ta '
_chemical_formula_sum            'C50.5 H61 B Cl2 N7 Ta'
_chemical_formula_weight         1028.75
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.8125(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.4876(11)
_cell_length_b                   26.0433(19)
_cell_length_c                   15.8992(13)
_cell_measurement_reflns_used    14609
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.9
_cell_volume                     4766.3(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37474
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.25
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            limegreen
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.62
_refine_diff_density_min         -4.38
_refine_ls_extinction_coef       0.0420(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10897
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0838P)^2^+2.6796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                9772
_reflns_number_total             10897
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om9004719_si_001.cif
_cod_data_source_block           '_Complex4'
_cod_original_formula_sum        'C50.50 H61 B Cl2 N7 Ta '
_cod_database_code               4069877