Confinement-induced Z-selectivity in the rhodium N-heterocyclic carbene-catalyzed hydroboration of terminal alkynes
Atwi, Boshra; Wang, Dongren; Bruckner, Johanna R.; Frey, Wolfgang; Buchmeiser, Michael R.; Catalysis Science & Technology 15 (2025) 7059–7066; doi:10.1039/D5CY00860C

data_1575975
_publ_section_title
;
 Confinement-induced Z-selectivity in the rhodium N-heterocyclic
 carbene-catalyzed hydroboration of terminal alkynes
;
_journal_issue                   23
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7059
_journal_page_last               7066
_journal_paper_doi               10.1039/D5CY00860C
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C28 H43 N3 O4 Rh Si, B F4'
_chemical_formula_sum            'C28 H43 B F4 N3 O4 Rh Si'
_chemical_formula_weight         703.46
_chemical_name_common            Rh3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-06-30 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.026(8)
_cell_angle_beta                 101.031(8)
_cell_angle_gamma                116.881(6)
_cell_formula_units_Z            2
_cell_length_a                   11.089(2)
_cell_length_b                   12.165(3)
_cell_length_c                   14.201(5)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.473
_cell_measurement_theta_min      1.521
_cell_volume                     1611.0(8)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22180
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_min         1.521
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.7677
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6584
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0577P)^2^+0.4280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5055
_reflns_number_total             6584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00860c2.cif
_cod_data_source_block           buch367
_cod_depositor_comments
'Adding full bibliography for 1575973--1575975.cif.'
_cod_original_cell_volume        1610.9(7)
_cod_database_code               1575975
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              89024