Cobalt-Promoted B-H and C-H Activation: Facile B-C Coupling of Carboranedithiolate and Cyclopentadienyl
Rui Zhang; Lin Zhu; Guifeng Liu; Huimin Dai; Zhenzhong Lu; Jianbo Zhao; Hong Yan; Journal of the American Chemical Society 134 (2012) 10341–10344; doi:10.1021/ja303334t

data_4118132
_publ_section_title
;
 Cobalt-Promoted B-H and C-H Activation: Facile B-C Coupling of
 Carboranedithiolate and Cyclopentadienyl
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10341
_journal_page_last               10344
_journal_paper_doi               10.1021/ja303334t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'2(C24 H33 B10 Co O4 S2), C H2 Cl2, 0.15(H4 O2), 0.7(H2 O)'
_chemical_formula_sum            'C49 H70 B20 Cl2 Co2 O9 S4'
_chemical_formula_weight         1336.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.374(3)
_cell_angle_beta                 102.151(4)
_cell_angle_gamma                101.032(3)
_cell_formula_units_Z            2
_cell_length_a                   11.537(3)
_cell_length_b                   14.299(3)
_cell_length_c                   21.519(5)
_cell_measurement_reflns_used    3215
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.331
_cell_measurement_theta_min      2.478
_cell_volume                     3398.6(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18708
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     796
_refine_ls_number_reflns         13128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0400P)^2^+0.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                8679
_reflns_number_total             13128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303334t_si_001_4.cif
_cod_data_source_block           4e
_cod_database_code               4118132