Borane-tethered heteroscorpionate zinc catalysts for the hydroboration of carbon dioxide, isocyanates, esters and nitriles
Cruz, Tiago F. C.; Veiros, Luís F.; Dalton Transactions 54 (2025) 4244–4254; doi:10.1039/D4DT03363A

data_7717854
_publ_section_title
;
 Borane-tethered heteroscorpionate zinc catalysts for the hydroboration of
 carbon dioxide, isocyanates, esters and nitriles
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              4244
_journal_page_last               4254
_journal_paper_doi               10.1039/D4DT03363A
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C22 H43 B3 N4 Zn'
_chemical_formula_sum            'C22 H43 B3 N4 Zn'
_chemical_formula_weight         461.40
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-08 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.863(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.786(4)
_cell_length_b                   14.011(6)
_cell_length_c                   11.451(6)
_cell_measurement_reflns_used    1485
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.74
_cell_volume                     1404.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    enCIFer
_computing_publication_material  Mercury
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.1914
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8587
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.853
_diffrn_reflns_theta_min         1.785
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         6.559
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.460
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.1484
_refine_ls_shift/su_max          7.548
_refine_ls_shift/su_mean         0.318
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=exp[0.0100(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0100+0.0100sin\q/\l] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3551
_refine_ls_wR_factor_ref         0.3813
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                2836
_reflns_number_total             5595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03363a3.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 7717854.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7717854
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              8462
_platon_squeeze_void_probe_radius 1.20