Regioselective C(sp<sup>3</sup>)-H borylation <i>via</i> a diarylboryl anion surrogate in sp<sup>2</sup>-sp<sup>3</sup> diboranes(5).
Mao, Xiaofeng; Zhang, Jie; Xie, Zuowei; Chemical science 16 (2025) 22314–22321; doi:10.1039/d5sc07180a

data_1576180
_publ_section_title
;
 Regioselective C(sp<sup>3</sup>)-H borylation <i>via</i> a diarylboryl
 anion surrogate in sp<sup>2</sup>-sp<sup>3</sup> diboranes(5).
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22314
_journal_page_last               22321
_journal_paper_doi               10.1039/d5sc07180a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C53 H72 B2 Li N O4'
_chemical_formula_weight         815.67
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.790(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.596(3)
_cell_length_b                   12.0674(11)
_cell_length_c                   24.239(2)
_cell_measurement_reflns_used    1842
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      68.937
_cell_measurement_theta_min      2.683
_cell_volume                     9635.5(15)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      114(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            147344
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.937
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5091
_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            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         17543
_refine_ls_number_restraints     3229
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0402P)^2^+7.8050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15642
_reflns_number_total             17543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07180a2.cif
_cod_data_source_block           '[2d]Li'
_cod_depositor_comments
'Adding full bibliography for 1576174--1576180.cif.'
_cod_original_cell_volume        9635.4(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576180
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              95467