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_7134635
_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            'C92 H124 N2 O2 S2 U'
_chemical_formula_weight         1592.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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
;
2024-12-30 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.138(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.491(5)
_cell_length_b                   18.735(3)
_cell_length_c                   18.433(3)
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      2.31
_cell_volume                     9683(3)
_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    'Bruker SHELXTL 2014/4 (XT)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.307
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         13043
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+15.1500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9935
_reflns_number_total             13043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02284c2.cif
_cod_data_source_block           jdq23_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      'C 2/c'
_cod_database_code               7134635
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.640
_shelx_estimated_absorpt_t_max   0.849
_exptl_absorpt_special_details
;
Reflections not merged
75845 Corrected reflections written to file jdq23_0m.hkl
Estimated minimum and maximum transmission:  0.6614  0.7461
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.00150
;
_shelx_res_checksum              36089
_shelx_hkl_checksum              92562
_shelx_fab_checksum              66315