Regio- and Stereoselective Hydrosilylation of Alkynes Catalyzed by Three-Coordinate Cobalt(I) Alkyl and Silyl Complexes.
Mo, Zhenbo; Xiao, Jie; Gao, Yafei; Deng, Liang; Journal of the American Chemical Society  (2014) 141209075314002–; doi:10.1021/ja510924v

data_4123088
_publ_section_title
;
 Regio- and Stereoselective Hydrosilylation of Alkynes Catalyzed by
 Three-Coordinate Cobalt(I) Alkyl and Silyl Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141209075314002
_journal_paper_doi               10.1021/ja510924v
_journal_year                    2014
_chemical_formula_sum            'C56 H65 Co N2 P Si'
_chemical_formula_weight         884.09
_chemical_name_systematic
; 
 ? 
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                81.920(4)
_cell_angle_beta                 78.351(4)
_cell_angle_gamma                73.214(4)
_cell_formula_units_Z            2
_cell_length_a                   10.378(2)
_cell_length_b                   13.095(3)
_cell_length_c                   18.259(4)
_cell_measurement_reflns_used    1251
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.31
_cell_volume                     2317.8(9)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0863
_diffrn_reflns_av_unetI/netI     0.1540
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16645
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.1879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.2326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4963
_reflns_number_total             9063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja510924v_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        2317.8(8)
_cod_database_code               4123088
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2013-4
_shelx_res_checksum              19808
_shelx_hkl_checksum              22941