One Silicon Atom of Bis(silylene) Functions as a Selective Lewis Base under Adduct Formation with a Lewis Acid
Roesky, Herbert W.; Ding, Yi; Nazish, Mohd; Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar; Dalton Transactions  (2023) –; doi:10.1039/D3DT00811H

data_7712771
_publ_section_title
;
 One Silicon Atom of Bis(silylene) Functions as a Selective Lewis Base
 under Adduct Formation with a Lewis Acid
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00811H
_journal_year                    2023
_chemical_formula_moiety         'C47 H75 Al Cl2 N4 Si2, C7 H8'
_chemical_formula_sum            'C54 H83 Al Cl2 N4 Si2'
_chemical_formula_weight         942.30
_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-2019/3
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                81.82(3)
_cell_angle_beta                 68.84(2)
_cell_angle_gamma                64.63(2)
_cell_formula_units_Z            2
_cell_length_a                   13.685(2)
_cell_length_b                   14.216(2)
_cell_length_c                   16.579(3)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      2.5175
_cell_volume                     2717.5(9)
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_collection       'Bruker APEX2 v2012.2'
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_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       18
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.317
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.236
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_refine_diff_density_max         0.411
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0306P)^2^+1.0966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10567
_reflns_number_total             12528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00811h2.cif
_cod_data_source_block           1
_cod_database_code               7712771
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              90443