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_7247436
_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 Fe N8, 3(B F4), [+ solvent]'
_chemical_formula_sum            'C40 H29 B3 F12 Fe N8'
_chemical_formula_weight         937.99
_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
_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                 105.142(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1345(6)
_cell_length_b                   15.9916(7)
_cell_length_c                   18.7291(8)
_cell_measurement_reflns_used    9301
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.67
_cell_measurement_theta_min      3.69
_cell_volume                     4086.4(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1852
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79057
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.104
_diffrn_reflns_theta_min         3.239
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_platon_squeeze_details
; 
The unit cell contains four disordered solvent molecules that 
could not be modeled cleanly as either MeOH or DCM. They have 
instead been treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON. 
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic 
Tool, Utrecht University, Utrecht, The Netherlands. 
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13. 
;
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1048
_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^)+51.2030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6018
_reflns_number_total             7970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06113b2.cif
_cod_data_source_block           gz1617_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247436
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.963
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              47109
_shelx_fab_checksum              84041