Unexpected dispersion-stabilized tris(terphenylthiolate) complexes, Ln(SAriPr6)3, arising from two-electron reduction by Ln(SAriPr6)2 [AriPr6 = C6H3-2,6-(C6H2-2,6,4-iPr3)2]
Luevano, Makayla R.; Stennett, Cary R.; Ma, Eric; Ziller, Joseph W.; Furche, Filipp; Evans, William J.; Chemical Science  (2026) –; doi:10.1039/D6SC00248J

data_1576785
_publ_section_title
;
 Unexpected dispersion-stabilized tris(terphenylthiolate) complexes,
 Ln(SAr <sup><i>i</i>Pr6</sup>)<sub>3</sub>, arising from two-electron
 reduction by Ln(SAr <sup><i>i</i>Pr6</sup>)<sub>2</sub> [Ar
 <sup><i>i</i>Pr6</sup> =
 C<sub>6</sub>H<sub>3</sub>-2,6-(C<sub>6</sub>H<sub>2</sub>-2,6,4-
 <sup><i>i</i></sup> Pr<sub>3</sub>)<sub>2</sub>].
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              8160
_journal_page_last               8167
_journal_paper_doi               10.1039/d6sc00248j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C44 H57 Nd S, C6 H14'
_chemical_formula_sum            'C50 H71 Nd S'
_chemical_formula_weight         848.36
_chemical_melting_point          ?
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_audit_update_record
;
2025-12-19 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.5090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9984(13)
_cell_length_b                   15.6051(12)
_cell_length_c                   18.0517(14)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.28
_cell_volume                     4391.0(6)
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_diffrn_ambient_temperature      133.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         1.306
_diffrn_source                   'Bruker IuS DIAMOND II'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0874 before and 0.0792 after correction.
The Ratio of minimum to maximum transmission is 0.8826.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1788
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.279
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13031
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0363P)^2^+3.3799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10582
_reflns_number_total             13031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00248j2.cif
_cod_data_source_block           crs291
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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 1576785--1576790.cif.
;
_cod_database_code               1576785
_shelx_estimated_absorpt_t_max   0.720
_shelx_estimated_absorpt_t_min   0.620
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C49(H49A,H49B)
3.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              85690
_olex2_submission_special_instructions 'No special instructions were received'