14-Electron Rh and Ir silylphosphine complexes and their catalytic activity in alkene functionalization with hydrosilanes.
Abeynayake, Niroshani S.; Zamora-Moreno, Julio; Gorla, Saidulu; Donnadieu, Bruno; Muñoz-Hernández, Miguel A; Montiel-Palma, Virginia; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11783–11792; doi:10.1039/d1dt00677k

data_7707934
_publ_section_title
;
 14-Electron Rh and Ir silylphosphine complexes and their catalytic
 activity in alkene functionalization with hydrosilanes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11783
_journal_page_last               11792
_journal_paper_doi               10.1039/d1dt00677k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C39 H51 F3 O3 P Rh S Si2'
_chemical_formula_sum            'C39 H51 F3 O3 P Rh S Si2'
_chemical_formula_weight         846.91
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-08 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.067(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7311(8)
_cell_length_b                   21.7488(15)
_cell_length_c                   15.5316(11)
_cell_measurement_reflns_used    2178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.761
_cell_measurement_theta_min      3.500
_cell_volume                     3957.0(5)
_computing_cell_refinement       'APEX3 v2019.1.0'
_computing_data_collection       'APEX3 v2019.1.0'
_computing_data_reduction        'Saint, APEX v2019.1.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX3 v2019.1.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.761
_diffrn_reflns_theta_min         3.500
_exptl_absorpt_coefficient_mu    5.361
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0651P)^2^+2.8680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7579
_reflns_number_total             7861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00677k2.cif
_cod_data_source_block           Rh4
_cod_depositor_comments
'Adding full bibliography for 7707933--7707936.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707934
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.620
_shelx_res_checksum              86644
_shelx_hkl_checksum              8452