Exohedral functionalization vs. core expansion of siliconoids with Group 9 metals: catalytic activity in alkene isomerization
Poitiers, Nadine Elisabeth; Giarrana, Luisa; Huch, Volker; Zimmer, Michael; Scheschkewitz, David; Chemical Science  (2020) –; doi:10.1039/D0SC02861D

data_1558481
_publ_section_title
;
 Exohedral functionalization vs. core expansion of siliconoids with Group
 9 metals: catalytic activity in alkene isomerization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02861D
_journal_year                    2020
_chemical_formula_moiety         'C98 H150 Cl Ir N2 Si7, 0.5(C6 H14)'
_chemical_formula_sum            'C101 H157 Cl Ir N2 Si7'
_chemical_formula_weight         1823.56
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
;
2020-05-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.174(4)
_cell_angle_beta                 96.576(4)
_cell_angle_gamma                109.461(4)
_cell_formula_units_Z            2
_cell_length_a                   16.5707(18)
_cell_length_b                   16.9084(19)
_cell_length_c                   21.231(2)
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    232(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.50
_cell_volume                     5278.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      232(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86047
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.228
_diffrn_reflns_theta_min         1.337
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.203
_refine_diff_density_max         2.194
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         23228
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16885
_reflns_number_total             23228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02861d2.cif
_cod_data_source_block           sh3975
_cod_database_code               1558481
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.763
_shelx_res_checksum              96739