Implication of a Silyl Cobalt Dihydride Complex as a Useful Catalyst for the Hydrosilylation of Imines
Bories, Cassandre C.; Barbazanges, Marion; Derat, Etienne; Petit, Marc; ACS Catalysis 11 (2021) 14262–14273; doi:10.1021/acscatal.1c03886

data_4519177
_publ_section_title
;
 Implication of a Silyl Cobalt Dihydride Complex as a Useful Catalyst for
 the Hydrosilylation of Imines
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              14262
_journal_page_last               14273
_journal_paper_doi               10.1021/acscatal.1c03886
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C27 H44 Co P3 Si'
_chemical_formula_sum            'C27 H44 Co P3 Si'
_chemical_formula_weight         548.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 115.243(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0544(5)
_cell_length_b                   18.8627(10)
_cell_length_c                   9.4650(5)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.49
_cell_volume                     1462.16(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19747
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 3266 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                7774
_reflns_number_total             8657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c03886_si_002.cif
_cod_data_source_block           cas130
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4519177
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              46438
_shelx_hkl_checksum              68280