Aluminylation: a generalizable route towards low-valent aluminum under moderate conditions with controlled product nuclearity through precursor design
Reuel, Paris C.; Shandilya, Yogesh; Wattoo, M. Talha; Altman, Alison B.; Chemical Science  (2026) –; doi:10.1039/D6SC02187E

data_1577084
_publ_section_title
;
 Aluminylation: a generalizable route towards low-valent aluminum under
 moderate conditions with controlled product nuclearity through precursor
 design.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10251
_journal_page_last               10259
_journal_paper_doi               10.1039/d6sc02187e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C57 H85 Al5 N2, C3 H3'
_chemical_formula_sum            'C60 H88 Al5 N2'
_chemical_formula_weight         972.22
_chemical_properties_physical    Air-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
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2qyrv9
_audit_creation_date             2026-02-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-13 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.500(5)
_cell_angle_beta                 93.255(5)
_cell_angle_gamma                111.999(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9764(9)
_cell_length_b                   13.9661(12)
_cell_length_c                   21.8278(19)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    130.00
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.55
_cell_volume                     2977.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.00
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26182
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.377
_diffrn_reflns_theta_min         3.550
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1334 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8482.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+17.8654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7846
_reflns_number_total             10556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc02187e2.cif
_cod_data_source_block           trip_ys_089_a
_cod_depositor_comments
'Adding full bibliography for 1577082--1577086.cif.'
_cod_original_cell_volume        2977.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1577084
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C121(H121), C161(H161), C261(H261), C221(H221)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
1.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C14(H14), C23(H23), C24(H24), C25(H25), C5(H5), C6(H6),
 C4(H4)
1.d Idealised Me refined as rotating group:
 C551(H55A,H55B,H55C), C511(H51A,H51B,H51C), C351(H35A,H35B,H35C), C531(H53A,
 H53B,H53C), C541(H54A,H54B,H54C), C341(H34A,H34B,H34C), C122(H12A,H12B,H12C),
 C451(H45A,H45B,H45C), C311(H31A,H31B,H31C), C162(H16A,H16B,H16C), C262(H26A,
 H26B,H26C), C521(H52A,H52B,H52C), C321(H32A,H32B,H32C), C263(H26D,H26E,H26F),
 C331(H33A,H33B,H33C), C411(H41A,H41B,H41C), C441(H44A,H44B,H44C), C222(H22A,
 H22B,H22C), C163(H16D,H16E,H16F), C123(H12D,H12E,H12F), C431(H43A,H43B,H43C),
 C421(H42A,H42B,H42C), C223(H22D,H22E,H22F)
;
_shelx_res_checksum              13523
_olex2_submission_special_instructions 'No special instructions were received'