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_7714245
_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         'C32 H40 Cl O P Rh Si2'
_chemical_formula_sum            'C32 H40 Cl O P Rh Si2'
_chemical_formula_weight         666.15
_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
_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                102.799(15)
_cell_angle_beta                 95.00(2)
_cell_angle_gamma                97.929(16)
_cell_formula_units_Z            2
_cell_length_a                   9.844(5)
_cell_length_b                   11.815(7)
_cell_length_c                   13.809(8)
_cell_measurement_reflns_used    1331
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.574
_cell_measurement_theta_min      3.307
_cell_volume                     1539.6(15)
_computing_cell_refinement       'APEX3 v2018.7.2'
_computing_data_collection       'APEX3 v2018.7.2'
_computing_data_reduction        'Saint, APEX v2018.7.2.'
_computing_molecular_graphics    'POV-Ray v 3.7'
_computing_publication_material  'APEX3 v2018.7.2'
_computing_structure_refinement  'SHELXTL-2016/6 (Sheldrick, 2014)'
_computing_structure_solution    SHELXL2018/3
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_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_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24271
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.574
_diffrn_reflns_theta_min         3.307
_exptl_absorpt_coefficient_mu    6.699
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         24271
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0413P)^2^+1.6201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21580
_reflns_number_total             24271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02087h2.cif
_cod_data_source_block           Rh-5
_cod_original_cell_volume        1539.7(15)
_cod_database_code               7714245
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.534
_shelx_res_checksum              58196