Influence of the supported ionic-liquid layer thickness on Z-selectivity in 1-alkyne hydrosilylation under continuous flow
Böth, André; Kaltwasser, Florian; Priedigkeit, Christian; Atwi, Boshra; Frey, Wolfgang; Buchmeiser, Michael R.; Tallarek, Ulrich; Catalysis Science & Technology 15 (2025) 4012–4023; doi:10.1039/D5CY00436E

data_1574744
_publ_section_title
;
 Influence of the supported ionic-liquid layer thickness on Z-selectivity
 in 1-alkyne hydrosilylation under continuous flow
;
_journal_issue                   13
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              4012
_journal_page_last               4023
_journal_paper_doi               10.1039/D5CY00436E
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C25 H29 N3 Rh, B F4, C H2 Cl2'
_chemical_formula_sum            'C26 H31 B Cl2 F4 N3 Rh'
_chemical_formula_weight         646.16
_chemical_name_common            Rh-1
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-03-12 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                75.446(16)
_cell_angle_beta                 83.737(16)
_cell_angle_gamma                73.626(17)
_cell_formula_units_Z            2
_cell_length_a                   9.756(5)
_cell_length_b                   11.147(5)
_cell_length_c                   13.527(7)
_cell_measurement_reflns_used    2311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.248
_cell_measurement_theta_min      1.957
_cell_volume                     1365.0(12)
_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, 19998'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXI Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.2158
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15749
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.248
_diffrn_reflns_theta_max         24.248
_diffrn_reflns_theta_min         1.957
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7096
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0153(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2311
_reflns_number_total             4373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00436e2.cif
_cod_data_source_block           buch390a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574743--1574744.cif.
;
_cod_original_cell_volume        1364.9(12)
_cod_database_code               1574744
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              97446
_shelx_hkl_checksum              86046