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_7247435
_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_absolute_configuration ad
_chemical_formula_moiety         'C40 H28 Co N8, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C42 H31 B2 Co F8 N9'
_chemical_formula_weight         894.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.761(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7498(3)
_cell_length_b                   25.9051(8)
_cell_length_c                   8.5927(3)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.39
_cell_measurement_theta_min      3.41
_cell_volume                     1947.49(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            48092
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.507
_diffrn_reflns_theta_min         1.705
_exptl_absorpt_coefficient_mu    4.192
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.083(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+0.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                6938
_reflns_number_total             7602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06113b2.cif
_cod_data_source_block           gz1602_pl
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7247435
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              40279