Leveraging the Redox Activities of Cerium and Dibenzotetrathiafulvalene to Discover a Photo-Responsive Magnetic Material
Gupta, Himanshu; Shapera, Ethan P.; Yu, Xiaojuan; Wang, Xiaoyu; Smith, Patrick; Pandey, Pragati; Gau, Michael; Minasian, Stefan; Zurek, Eva; Autschbach, Jochen; Kikkawa, James M.; Schelter, Eric J.; Chemical Science  (2026) –; doi:10.1039/D5SC08870D

data_1576872
_publ_section_title
;
 Leveraging the redox activities of cerium and dibenzotetrathiafulvalene
 to discover a photo-responsive magnetic material.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              9215
_journal_page_last               9222
_journal_paper_doi               10.1039/d5sc08870d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'Ce2 Cl10, 4(C14 H8 S4)'
_chemical_formula_sum            'C56 H32 Ce2 Cl10 S16'
_chemical_formula_weight         1852.51
_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     dual
_audit_creation_date             2022-02-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2025-10-15 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.663(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8618(2)
_cell_length_b                   15.5465(2)
_cell_length_c                   15.6088(2)
_cell_measurement_reflns_used    32420
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2800
_cell_measurement_theta_min      2.6010
_cell_volume                     3167.59(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -22.00  25.00   0.50   35.00    --   17.33  77.00-180.00   94
  2  \w    -48.00 101.00   0.50   35.00    --   17.33  19.00  90.00  298
  3  \w    -69.00  21.00   0.50   35.00    --   17.33 -37.00 120.00  180
  4  \w    -19.00  59.00   0.50   35.00    --   17.33  57.00  90.00  156
  5  \w    -25.00  57.00   0.50   35.00    --   17.33 -77.00-120.00  164
  6  \w    -22.00  25.00   0.50   35.00    --   17.33  77.00 -30.00   94
  7  \w    -19.00  59.00   0.50   35.00    --   17.33  57.00-150.00  156
  8  \w    -59.00  44.00   0.50   35.00    --   17.33 -57.00 -90.00  206
  9  \w    -73.00   5.00   0.50   35.00    --   17.33 -19.00   0.00  156
 10  \w    -25.00  22.00   0.50   35.00    --  -17.64 -77.00 120.00   94
 11  \w    -69.00  -5.00   0.50   35.00    --   17.33 -37.00  60.00  128
 12  \w    -25.00  57.00   0.50   35.00    --   17.33 -77.00  30.00  164
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0524393000
_diffrn_orient_matrix_UB_12      -0.0110551000
_diffrn_orient_matrix_UB_13      0.0202415000
_diffrn_orient_matrix_UB_21      0.0141580000
_diffrn_orient_matrix_UB_22      0.0418374000
_diffrn_orient_matrix_UB_23      -0.0094051000
_diffrn_orient_matrix_UB_31      -0.0010559000
_diffrn_orient_matrix_UB_32      0.0144035000
_diffrn_orient_matrix_UB_33      0.0428083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            93145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.995
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         26461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0449P)^2^+39.9883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                19599
_reflns_number_total             26461
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 1.5926\% 
around [0.10 -0.98 -0.16] (reciprocal) or [0.08 -0.99 -0.13] (direct)
Component 3 rotated by -178.6140\% 
around [0.00 1.00 -0.00] (reciprocal) or [0.00 1.00 -0.00] (direct)
;
_cod_data_source_file            d5sc08870d2.cif
_cod_data_source_block           40581
_cod_depositor_comments          'Adding full bibliography for 1576872.cif.'
_cod_database_code               1576872
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              72763
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.769
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3