Bench-Stable, Substrate-Activated Cobalt Carboxylate Pre-Catalysts for Alkene Hydrosilylation with Tertiary Silanes
Schuster, Christopher H.; Diao, Tianning; Pappas, Iraklis; Chirik, Paul J.; ACS Catalysis 6 (2016) 2632–; doi:10.1021/acscatal.6b00304

data_4513849
_publ_section_title
;
 Bench-Stable, Substrate-Activated Cobalt Carboxylate Pre-Catalysts for
 Alkene Hydrosilylation with Tertiary Silanes
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              2632
_journal_paper_doi               10.1021/acscatal.6b00304
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C21 H33 Co N3 O4, H2 O'
_chemical_formula_sum            'C21 H35 Co N3 O5'
_chemical_formula_weight         468.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.9533(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   29.3177(12)
_cell_length_c                   8.8612(4)
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.68
_cell_volume                     2310.63(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX2 CCD'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            87982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.088
_diffrn_reflns_theta_min         2.393
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.8611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7588
_reflns_number_total             8070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b00304_si_002.cif
_cod_data_source_block           cs3
_cod_depositor_comments
'Adding full bibliography for 4513848--4513849.cif.'
_cod_original_cell_volume        2310.628(256)
_cod_database_code               4513849
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.890
_shelxl_version_number           2014-3
_shelx_res_checksum              13914
_shelx_hkl_checksum              64206