Tantallacarborane Mediated Consecutive C‒C and C‒N Coupling Reactions of Alkyl Isonitriles: A Facile Route to N-Heterocycles
Xiang, Li; Xie, Zuowei; Organometallics 35 (2016) 233–; doi:10.1021/acs.organomet.5b00953

data_4088238
_publ_section_title
;
 Tantallacarborane Mediated Consecutive C--C and C--N Coupling Reactions
 of Alkyl Isonitriles: A Facile Route to N-Heterocycles
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              233
_journal_paper_doi               10.1021/acs.organomet.5b00953
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C25 H57 B9 N5 Ta'
_chemical_formula_weight         705.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                78.0360(10)
_cell_angle_beta                 88.5470(10)
_cell_angle_gamma                76.3800(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5732(4)
_cell_length_b                   11.5853(5)
_cell_length_c                   16.3387(7)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1722.36(13)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
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_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.979
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.016
_exptl_absorpt_coefficient_mu    3.214
_exptl_absorpt_correction_T_max  0.7127
_exptl_absorpt_correction_T_min  0.4829
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             720
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.203
_refine_diff_density_min         -3.153
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1608P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
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_reflns_number_gt                5740
_reflns_number_total             6113
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               4088238
_shelx_estimated_absorpt_t_min   0.296
_shelx_estimated_absorpt_t_max   0.446
_shelxl_version_number           2014/6
_shelx_res_checksum              30087
_shelx_hkl_checksum              25348