Iridium-Induced Regioselective B-H and C-H Activations at Azo-Substituted m-Carboranes: Facile Access to Polynuclear Complexes
Jin, Guo-Xin; Gao, Yang; Guo, Shu-Ting; Cui, Peng-Fei; Pemán, Francisco Aznárez; Chemical Communications  (2018) –; doi:10.1039/C8CC09084J

data_7122672
_publ_section_title
;
 Iridium-Induced Regioselective B-H and C-H Activations at Azo-Substituted
 m-Carboranes: Facile Access to Polynuclear Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09084J
_journal_year                    2018
_chemical_formula_sum            'C16 H24 B10 N4 O2'
_chemical_formula_weight         412.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-08 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                86.844(6)
_cell_angle_beta                 86.080(6)
_cell_angle_gamma                61.766(5)
_cell_formula_units_Z            2
_cell_length_a                   7.334(2)
_cell_length_b                   7.357(2)
_cell_length_c                   24.271(8)
_cell_measurement_reflns_used    1562
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      3.14
_cell_volume                     1150.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7549
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         0.841
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1867P)^2^+0.1688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2311
_reflns_number_total             4458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09084j6.cif
_cod_data_source_block           3
_cod_original_cell_volume        1150.8(7)
_cod_database_code               7122672
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              13591
_shelx_hkl_checksum              32288