Synthesis and Characterization of Hypoelectronic Tantalaboranes: Comparison of the Geometric and Electronic Structures of [(Cp*TaX)2B5H11] (X = Cl, Br, and I)
K. Geetharani; Bellie Sundaram Krishnamoorthy; Samia Kahlal; Shaikh M. Mobin; Jean-François Halet; Sundargopal Ghosh; Inorganic Chemistry 51 (2012) 10176–10184; doi:10.1021/ic300848f

data_4330450
_publ_section_title
;
 Synthesis and Characterization of Hypoelectronic Tantalaboranes:
 Comparison of the Geometric and Electronic Structures of [(Cp*TaX)2B5H11]
 (X = Cl, Br, and I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10176
_journal_page_last               10184
_journal_paper_doi               10.1021/ic300848f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C20 H39 B5 Br2 Ta2'
_chemical_formula_sum            'C20 H39 B5 Br2 Ta2'
_chemical_formula_weight         855.28
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0765(3)
_cell_length_b                   15.3522(5)
_cell_length_c                   21.2837(7)
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.34
_cell_volume                     2613.73(16)
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    11.430
_exptl_absorpt_correction_T_max  0.4261
_exptl_absorpt_correction_T_min  0.2790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS (Bruker,2004)'
_exptl_crystal_colour            'metallic red'
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       Square
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.259
_refine_diff_density_min         -2.360
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0169P)^2^+12.5867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                5126
_reflns_number_total             6811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300848f_si_002_1.cif
_cod_data_source_block           new
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_database_code               4330450