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_1574074
_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            'C32 H56 Al2 B10 I3 N4 Si2'
_chemical_formula_weight         1095.74
_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           '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                109.939(3)
_cell_angle_beta                 102.833(3)
_cell_angle_gamma                100.765(3)
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_cell_length_b                   13.2295(4)
_cell_length_c                   17.0355(7)
_cell_measurement_reflns_used    7540
_cell_measurement_temperature    150(2)
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_cell_volume                     2419.65(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
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_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (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  0.0471
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17085
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.493
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_min         2.902
_exptl_absorpt_coefficient_mu    16.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07382
_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            orange
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.275
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0816P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7419
_reflns_number_total             8728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01104c2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1574073--1574078.cif.'
_cod_original_cell_volume        2419.65(15)
_cod_database_code               1574074
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.148
_shelx_estimated_absorpt_t_max   0.357
_shelx_res_checksum              48643