Unprecedented C-C and C-S Bond Formation via C-H Activation or Group Migration in the Reactions of Cp*IrS2C2B10H10 and Aryl Azides
Wei Zhong; Mingshi Xie; Qibai Jiang; Yizhi Li; Hong Yan; Chem.Commun. 48 (2012) 2152–; doi:10.1039/c2cc16943f

data_7107362
_publ_section_title
;
 Unprecedented C-C and C-S Bond Formation via C-H Activation or Group
 Migration in the Reactions of Cp*IrS2C2B10H10 and Aryl Azides
;
_journal_name_full               Chem.Commun.
_journal_page_first              2152
_journal_paper_doi               10.1039/c2cc16943f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C20 H33 B10 Ir N2 O2 S2'
_chemical_formula_weight         697.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.097(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1639(16)
_cell_length_b                   14.233(2)
_cell_length_c                   17.920(3)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.52
_cell_volume                     2836.2(7)
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16893
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    4.878
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.071
_refine_diff_density_min         -2.202
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4186
_reflns_number_total             5577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16943f.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7107362