Reaction of [eta^1^:eta^5^-(Me2NCH2CH2)C2B9H10]TaMe3 with aryl isonitriles: tantallacarborane-mediated facile cleavage of C-N multiple bonds
Li Xiang; Kazushi Mashima; Zuowei Xie; Chem.Commun. 49 (2013) 9039–; doi:10.1039/c3cc44446e

data_7109800
_publ_section_title
;
 Reaction of [eta^1^:eta^5^-(Me2NCH2CH2)C2B9H10]TaMe3 with aryl
 isonitriles: tantallacarborane-mediated facile cleavage of C-N multiple
 bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              9039
_journal_paper_doi               10.1039/c3cc44446e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C21 H42 B9 N2 O Ta'
_chemical_formula_weight         616.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7587(18)
_cell_length_b                   18.933(3)
_cell_length_c                   19.809(3)
_cell_measurement_temperature    296(2)
_cell_volume                     5535.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40396
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.5026
_exptl_absorpt_correction_T_min  0.2983
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.419
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0512
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                3700
_reflns_number_total             5010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44446e.txt
_cod_data_source_block           2a
_cod_original_cell_volume        5534.9(13)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7109800