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_1575973
_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 H38 Cl N3 O3 Rh Si, B F4, C H2 Cl2'
_chemical_formula_sum            'C29 H40 B Cl3 F4 N3 O3 Rh Si'
_chemical_formula_weight         802.80
_chemical_name_common            Rh6
_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     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                90
_cell_angle_beta                 98.181(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1810(6)
_cell_length_b                   19.2695(18)
_cell_length_c                   25.099(2)
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      26.441
_cell_measurement_theta_min      1.639
_cell_volume                     3437.7(5)
_computing_cell_refinement       'Bruker APEXI Software Suite, 2008'
_computing_data_collection       'Bruker APEXI Software Suite, 2008'
_computing_data_reduction        'Bruker APEXI Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1998'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25627
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         1.639
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.154
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0632P)^2^+4.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5377
_reflns_number_total             6981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00860c2.cif
_cod_data_source_block           buch359
_cod_depositor_comments
'Adding full bibliography for 1575973--1575975.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575973
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              14487