Unexpected alkyl isomerization at the silicon ligand of an unsaturated Rh complex: combined experiment and theory
Abeynayake, Niroshani S.; Le, Nghia; Sanchez-Lecuona, Gabriela; Donnadieu, Bruno; Webster, Charles Edwin; Montiel-Palma, Virginia; Dalton Transactions  (2023) –; doi:10.1039/D3DT02087H

data_7714244
_publ_section_title
;
 Unexpected alkyl isomerization at the silicon ligand of an unsaturated Rh
 complex: combined experiment and theory
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02087H
_journal_year                    2023
_chemical_formula_moiety         'C64 H90 Cl2 P2 Rh2 Si4'
_chemical_formula_sum            'C64 H90 Cl2 P2 Rh2 Si4'
_chemical_formula_weight         1310.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.691(7)
_cell_length_b                   15.587(7)
_cell_length_c                   20.196(9)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.029
_cell_measurement_theta_min      2.267
_cell_volume                     6199(4)
_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 4.3.0, POV-Ray v 3.7'
_computing_publication_material  'APEX3 v2018.7.2'
_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 0.994
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.029
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0400P)^2^+6.5530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8971
_reflns_number_total             10715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02087h2.cif
_cod_data_source_block           Rh-3
_cod_database_code               7714244
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              10456