Unusual bonding situations in Th(iv) and U(iv)–Al(iii) pnictogen complexes
Mahawar, Pritam; Wang, Ganping; Ward, Robert J.; Kelley, Steven P.; Maron, Laurent; Walensky, Justin R.; Chemical Science  (2026) –; doi:10.1039/D5SC09143H

data_1576913
_publ_section_title
;
 Unusual bonding situations in Th(iv) and U(iv)-Al(iii) pnictogen
 complexes.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              9158
_journal_page_last               9167
_journal_paper_doi               10.1039/d5sc09143h
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C33 H44 N2 Th'
_chemical_formula_sum            'C33 H44 N2 Th'
_chemical_formula_weight         700.74
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-10-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_audit_update_record
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                82.637(2)
_cell_angle_beta                 71.7644(19)
_cell_angle_gamma                78.2949(19)
_cell_formula_units_Z            2
_cell_length_a                   9.5196(5)
_cell_length_b                   11.1473(6)
_cell_length_c                   15.1216(8)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    173.0(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.64
_cell_volume                     1488.78(14)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.728
_diffrn_reflns_theta_min         2.642
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_T_max  0.3794
_exptl_absorpt_correction_T_min  0.2897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, pentane'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0004P)^2^+3.5411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7002
_reflns_number_total             7714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09143h2.cif
_cod_data_source_block           7a
_cod_depositor_comments
'Adding full bibliography for 1576910--1576917.cif.'
_cod_database_code               1576913
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.500
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C)
;
_shelx_res_checksum              10364
_olex2_submission_special_instructions 'No special instructions were received'