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_1558483
_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 Si6 Sn, 0.5 C6 H14)'
_chemical_formula_sum            'C101 H157 Cl Ir N2 Si6 Sn'
_chemical_formula_weight         1914.16
_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                104.327(6)
_cell_angle_beta                 106.150(6)
_cell_angle_gamma                90.156(6)
_cell_formula_units_Z            4
_cell_length_a                   15.7798(19)
_cell_length_b                   26.095(3)
_cell_length_c                   27.363(4)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.36
_cell_volume                     10455(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.960
_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  0.0833
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            151379
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.832
_diffrn_reflns_theta_min         1.277
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5496
_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    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             4020
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.197
_refine_diff_density_max         5.451
_refine_diff_density_min         -5.133
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.470
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2128
_refine_ls_number_reflns         47657
_refine_ls_number_restraints     4639
_refine_ls_restrained_S_all      2.377
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.1685
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3641
_refine_ls_wR_factor_ref         0.3704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35016
_reflns_number_total             47657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02861d2.cif
_cod_data_source_block           sh4029
_cod_database_code               1558483
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.737
_shelx_res_checksum              4703