Synthesis and Reaction of Neutral and Cationic Alkyltantalum Complexes with a Linked Cyclopentadienyl-Carboranyl Ligand
Tsurugi, Hayato; Qiu, Zaozao; Yamamoto, Koji; Arteaga-Müller, Rocio; Mashima, Kazushi; Xie, Zuowei; Organometallics 30 (2011) 5960–; doi:10.1021/om200773m

data_4065409
_publ_section_title
;
 Synthesis and Reaction of Neutral and Cationic Alkyltantalum Complexes
 with a Linked Cyclopentadienyl-Carboranyl Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5960
_journal_paper_doi               10.1021/om200773m
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C38 H69 B10 N4 Ta'
_chemical_formula_sum            'C38 H69 B10 N4 Ta'
_chemical_formula_weight         871.04
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.0636(10)
_cell_angle_beta                 84.1730(10)
_cell_angle_gamma                79.8577(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0569(3)
_cell_length_b                   12.5761(4)
_cell_length_c                   17.6838(5)
_cell_measurement_reflns_used    35022
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      3.00
_cell_volume                     2103.15(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42441
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.065
_refine_diff_density_min         -2.754
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         12731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+12.7867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                11636
_reflns_number_total             12731
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om200773m_si_002.cif
_cod_data_source_block           2a
_cod_database_code               4065409