Redox non-innocent bis-silylene aluminium complexes with a carborane backbone
Saddington, Artemis; Yao, Shenglai; Lorent, Christian; Driess, Matthias; Chemical Science 16 (2025) 6383–6391; doi:10.1039/D5SC01104C

data_1574076
_publ_section_title
;
 Redox non-innocent bis-silylene aluminium complexes with a carborane
 backbone
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6383
_journal_page_last               6391
_journal_paper_doi               10.1039/D5SC01104C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C48 H96 Al B10 I2 K N4 O4 Si2'
_chemical_formula_weight         1277.44
_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           'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.863(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7194(3)
_cell_length_b                   30.6034(7)
_cell_length_c                   15.2868(3)
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.9500
_cell_measurement_theta_min      2.8450
_cell_volume                     6861.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         2.888
_exptl_absorpt_coefficient_mu    8.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12351
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0659P)^2^+13.6661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9680
_reflns_number_total             12351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01104c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1574073--1574078.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574076
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.515
_shelx_res_checksum              7133
_shelx_fab_checksum              34758
_platon_squeeze_void_probe_radius 1.20