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_7134634
_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_moiety         'C72 H98 S2 U'
_chemical_formula_sum            'C72 H98 S2 U'
_chemical_formula_weight         1265.65
_chemical_properties_physical    Air-sensitive,Moisture-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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-12-29 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                87.762(11)
_cell_angle_beta                 84.587(10)
_cell_angle_gamma                85.962(10)
_cell_formula_units_Z            2
_cell_length_a                   9.864(9)
_cell_length_b                   17.520(16)
_cell_length_c                   20.169(18)
_cell_measurement_reflns_used    2824
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.23
_cell_volume                     3460(5)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.284
_diffrn_reflns_theta_min         2.078
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       needle
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.043
_refine_diff_density_max         6.087
_refine_diff_density_min         -4.216
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13893
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.1066
_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^)+(0.1360P)^2^+21.9318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2594
_refine_ls_wR_factor_ref         0.2753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10620
_reflns_number_total             13893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02284c2.cif
_cod_data_source_block           jdq35twin_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_database_code               7134634
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.902
_exptl_absorpt_special_details
; 
13125 Corrected reflections written to file twin4.hkl 
Reflections merged according to point-group -1 
Minimum and maximum apparent transmission:  0.448395  0.745316 
Additional spherical absorption correction applied with mu*r =  0.2000 
  
HKLF 5 dataset constructed from all observations involving domain 1 
25702 Corrected reflections written to file twin5.hkl 
Reflections merged according to point-group -1 
Single reflections that also occur in composites omitted 
Minimum and maximum apparent transmission:  0.447347  0.745316 
Additional spherical absorption correction applied with mu*r =  0.2000 
;
_shelx_res_checksum              83686
_shelx_hkl_checksum              34811
_shelx_fab_checksum              76509