Four-electron oxidation and one-electron reduction of the bis(terphenylthiolate) U(II) complex, U(SAr<sup>iPr6</sup>)<sub>2</sub> [Ar<sup>iPr6</sup> = C<sub>6</sub>H<sub>3</sub>-2,6-(C<sub>6</sub>H<sub>2</sub>-2,4,6-<sup>i</sup>Pr<sub>3</sub>)<sub>2</sub>].
Queen, Joshua D.; Ma, Eric; Rajabi, Ahmadreza; Ziller, Joseph W.; Furche, Filipp; Evans, William J.; Chemical communications (Cambridge, England) 61 (2025) 10319–10322; doi:10.1039/d5cc02284c

data_7134633
_publ_section_title
;
 Four-electron oxidation and one-electron reduction of the
 bis(terphenylthiolate) U(II) complex, U(SAr<sup>iPr6</sup>)<sub>2</sub>
 [Ar<sup>iPr6</sup> =
 C<sub>6</sub>H<sub>3</sub>-2,6-(C<sub>6</sub>H<sub>2</sub>-2,4,6-<sup>i</sup>Pr<sub>3</sub>)<sub>2</sub>].
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10319
_journal_page_last               10322
_journal_paper_doi               10.1039/d5cc02284c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C72 H98 K S2 U'
_chemical_formula_weight         1304.75
_chemical_properties_physical    Air-sensitive
_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_method           SHELXL-2014/7
_audit_update_record
;
2025-01-13 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.185(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2720(3)
_cell_length_b                   19.9414(4)
_cell_length_c                   24.2485(5)
_cell_measurement_reflns_used    6543
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      65.00
_cell_measurement_theta_min      3.40
_cell_volume                     6830.9(2)
_computing_cell_refinement       'Bruker SAINT 8.40b, 2013'
_computing_data_collection       'Bruker APEX5 v2023.9-2, 2023'
_computing_data_reduction        'Bruker SAINT 8.40b, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2018/2 (XT)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 venture Photon III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS MX Cu optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103487
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.308
_diffrn_reflns_theta_max         65.308
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'IuS DIAMOND-II'
_exptl_absorpt_coefficient_mu    8.074
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2016/2'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       rod
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.365
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         11599
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0672P)^2^+47.6652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9328
_reflns_number_total             11599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02284c2.cif
_cod_data_source_block           jdq38_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134632--7134635.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134633
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.794
_exptl_absorpt_special_details
;
Reflections not merged
104824 Corrected reflections written to file cu_jdq38_0m.hkl
Estimated minimum and maximum transmission:  0.5736  0.7526
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r =  0.2000
;
_shelx_res_checksum              52233
_shelx_hkl_checksum              95330
_shelx_fab_checksum              38759