Alumanyl silanides as multifunctional reagents for olefin cycloaddition, CO hydrosilylation, and reductive CO coupling.
Ludwig, Moritz; Voigtland, Johannes; Vasko, Petra; Stigler, Sebastian; Inoue, Shigeyoshi; Chemical science 17 (2026) 5463–5473; doi:10.1039/d5sc09910b

data_1576927
_publ_section_title
;
 Alumanyl silanides as multifunctional reagents for olefin cycloaddition,
 CO hydrosilylation, and reductive CO coupling.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              5463
_journal_page_last               5473
_journal_paper_doi               10.1039/d5sc09910b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C76 H122 Al N6 Na O Si3'
_chemical_formula_weight         1270.03
_chemical_name_systematic        6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual space'
_audit_creation_method
;FinalCif V155 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-11-03 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.380(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.679(3)
_cell_length_b                   12.3747(15)
_cell_length_c                   29.100(4)
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6725
_cell_measurement_theta_min      2.447
_cell_volume                     7874.3(18)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       "'\k-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         "'TXS rotating anode'"
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3944
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            394797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.921
_diffrn_source_current           50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         13907
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10056
_reflns_number_total             13907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09910b3.cif
_cod_data_source_block           LudMo18_0m
_cod_original_cell_volume        7874.3(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576927
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              82347