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_1575974
_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 Cl2 N3 O3 Rh Si, C H2 Cl2'
_chemical_formula_sum            'C29 H40 Cl4 N3 O3 Rh Si'
_chemical_formula_weight         751.44
_chemical_name_common            Rh5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                 94.408(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1511(4)
_cell_length_b                   18.5598(14)
_cell_length_c                   24.6117(18)
_cell_measurement_reflns_used    3389
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.370
_cell_measurement_theta_min      1.660
_cell_volume                     3256.9(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1102
_diffrn_reflns_av_unetI/netI     0.1421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.370
_diffrn_reflns_theta_min         1.660
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3389
_reflns_number_total             5980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00860c2.cif
_cod_data_source_block           buch362
_cod_depositor_comments
'Adding full bibliography for 1575973--1575975.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575974
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              54821