β-(Z) Selectivity Control by Cyclometalated Rhodium(III)‒Triazolylidene Homogeneous and Heterogeneous Terminal Alkyne Hydrosilylation Catalysts
Sánchez-Page, Beatriz; Munarriz, Julen; Jiménez, M. Victoria; Pérez-Torrente, Jesús J.; Blasco, Javier; Subias, Gloria; Passarelli, Vincenzo; Álvarez, Patricia; ACS Catalysis 10 (2020) 13334–13351; doi:10.1021/acscatal.0c03295

data_4518198
_publ_section_title
;
 \b-(Z) Selectivity Control by Cyclometalated Rhodium(III)--Triazolylidene
 Homogeneous and Heterogeneous Terminal Alkyne Hydrosilylation Catalysts
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              13334
_journal_page_last               13351
_journal_paper_doi               10.1021/acscatal.0c03295
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C20 H24 I N2 Rh'
_chemical_formula_sum            'C20 H24 I N2 Rh'
_chemical_formula_weight         522.22
_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   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0181(11)
_cell_length_b                   8.4600(7)
_cell_length_c                   16.4369(13)
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.345
_cell_measurement_theta_min      2.541
_cell_volume                     1901.2(3)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         1.489
_exptl_absorpt_coefficient_mu    2.526
_exptl_absorpt_correction_T_max  0.8372
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+0.8908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3385
_reflns_number_total             4189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c03295_si_005.cif
_cod_data_source_block           2_VPX143
_cod_depositor_comments
'Adding full bibliography for 4518198--4518199.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518198
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24500
_shelx_hkl_checksum              6067