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_1576915
_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         'C42 H55 Al N2 Th'
_chemical_formula_sum            'C42 H55 Al N2 Th'
_chemical_formula_weight         846.90
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 92.7056(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5071(10)
_cell_length_b                   19.1915(19)
_cell_length_c                   18.1526(18)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.20
_cell_volume                     3656.3(6)
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            138978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.195
_diffrn_reflns_theta_min         1.545
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.134
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4128
_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    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, pentane'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         11805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0188P)^2^+5.4184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9629
_reflns_number_total             11805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09143h2.cif
_cod_data_source_block           7c
_cod_depositor_comments
'Adding full bibliography for 1576910--1576917.cif.'
_cod_database_code               1576915
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.733
_shelx_estimated_absorpt_t_min   0.289
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C28(H28), C22(H22), C32(H32), C24(H24), C30(H30),
 C23(H23), C29(H29), C31(H31)
1.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C10(H10A,H10B,
 H10C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C41(H41A,H41B,H41C), C38(H38A,H38B,
 H38C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C42(H42A,H42B,H42C), C20(H20A,
 H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              17219
_olex2_submission_special_instructions 'No special instructions were received'