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_1576917
_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 U'
_chemical_formula_sum            'C42 H55 Al N2 U'
_chemical_formula_weight         852.89
_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
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_atom_sites_solution_secondary   difmap
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Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
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_audit_update_record
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9368(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5082(3)
_cell_length_b                   19.3141(6)
_cell_length_c                   18.1476(6)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.21
_cell_volume                     3678.3(2)
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_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            102546
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.468
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.4062
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_exptl_crystal_description       plate
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, pentane'
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_refine_diff_density_max         2.158
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+9.0403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6946
_reflns_number_total             8449
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1576910--1576917.cif.'
_cod_database_code               1576917
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.616
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42)
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), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              20398
_olex2_submission_special_instructions 'No special instructions were received'