Cobalt-Mediated Selective B-H Activation and Formation of a Co-B Bond in the Reaction of the 16-Electron CpCo Half-Sandwich Complex Containing an o-Carborane-1,2-dithiolate Ligand with Ethyl Diazoacetate
Guifeng Liu; Jiurong Hu; Jialin Wen; Huimin Dai; Yizhi Li; Hong Yan; Inorganic Chemistry 50 (2011) 4187–4194; doi:10.1021/ic200333q

data_4325020
_publ_contact_author_address
;
    State Key Laboratory of Coordination Chemistry, 
    Nanjing University, 
    Nanjing 210093, 
    P. R. China
;
_publ_contact_author_email       hyan1965@nju.edu.cn
_publ_contact_author_fax         '(+86)-25- 83314502'
_publ_contact_author_name        'H. Yan'
_publ_contact_author_phone       '(+86)-25- 83314502'
_publ_section_title
;
 Cobalt-Mediated Selective B-H Activation and Formation of a Co-B Bond in
 the Reaction of the 16-Electron CpCo Half-Sandwich Complex Containing an
 o-Carborane-1,2-dithiolate Ligand with Ethyl Diazoacetate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4187
_journal_page_last               4194
_journal_paper_doi               10.1021/ic200333q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C15 H27 B10 Co O4 S2'
_chemical_formula_sum            'C15 H27 B10 Co O4 S2'
_chemical_formula_weight         502.52
_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                80.060(2)
_cell_angle_beta                 84.133(2)
_cell_angle_gamma                70.847(3)
_cell_formula_units_Z            2
_cell_length_a                   10.601(2)
_cell_length_b                   10.875(2)
_cell_length_c                   11.161(3)
_cell_measurement_reflns_used    1211
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.86
_cell_measurement_theta_min      2.52
_cell_volume                     1195.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6593
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.8244
_exptl_absorpt_correction_T_min  0.7841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0500P)^2^+1.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3268
_reflns_number_total             4610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200333q_si_001_5.cif
_cod_data_source_block           Compound-5
_cod_original_cell_volume        1195.8(4)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4325020