Homoleptic octahedral CoII complexes as precatalysts for regioselective hydroboration of alkenes with high turnover frequencies
Zhang, Guoqi; Zeng, Haisu; Zadori, Nora; Marino, Camila; Zheng, Shengping; Neary, Michelle C.; RSC Advances 13 (2023) 28089–28096; doi:10.1039/D3RA06113B

data_7247434
_publ_section_title
;
 Homoleptic octahedral CoII complexes as precatalysts for regioselective
 hydroboration of alkenes with high turnover frequencies
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              28089
_journal_page_last               28096
_journal_paper_doi               10.1039/D3RA06113B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C40 H29 Co N8, 3(B F4), C H2 Cl2'
_chemical_formula_sum            'C41 H31 B3 Cl2 Co F12 N8'
_chemical_formula_weight         1026.00
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.971(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.147(4)
_cell_length_b                   16.117(4)
_cell_length_c                   18.997(5)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.23
_cell_measurement_theta_min      2.23
_cell_volume                     4164.3(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            129751
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.240
_diffrn_reflns_theta_min         1.685
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         13527
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0624P)^2^+7.7210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10456
_reflns_number_total             13527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06113b2.cif
_cod_data_source_block           fw139
_cod_original_cell_volume        4164.2(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247434
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              19960