Polymorphism-dependent room-temperature phosphorescence of a persulfurated benzene.
d'Agostino, Simone; Vitale, Andrea; Kapadiya, Yashraj; Gingras, Marc; Negri, Fabrizia; Ceroni, Paola; Fermi, Andrea; Chemical communications (Cambridge, England) 62 (2026) 6567–6571; doi:10.1039/d6cc00320f

data_7135552
_publ_section_title
;
 Polymorphism-dependent room-temperature phosphorescence of a
 persulfurated benzene.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6567
_journal_page_last               6571
_journal_paper_doi               10.1039/d6cc00320f
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C60 H66 S6'
_chemical_formula_sum            'C60 H66 S6'
_chemical_formula_weight         979.48
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2026-01-13 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.7937(8)
_cell_length_b                   22.7937(8)
_cell_length_c                   9.0138(4)
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.2330
_cell_measurement_theta_min      2.4710
_cell_volume                     4055.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.100a 64-bit (release 20-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1385
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_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    -45.00  27.00   1.00   35.00    --  -16.68  77.00 -30.00   72
  2  \w    -26.00  11.00   1.00   35.00    --  -16.68 -77.00-150.00   37
  3  \w      2.00  38.00   1.00   35.00    --   17.30  77.00-180.00   36
  4  \w      5.00  39.00   1.00   35.00    --   17.30  77.00  60.00   34
  5  \w    -51.00  34.00   1.00   35.00    --   17.30 -57.00  90.00   85
  6  \w    -21.00  86.00   1.00   35.00    --   17.30  19.00 -90.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155207000
_diffrn_orient_matrix_UB_12      -0.0151384000
_diffrn_orient_matrix_UB_13      -0.0410685000
_diffrn_orient_matrix_UB_21      0.0301025000
_diffrn_orient_matrix_UB_22      0.0318922000
_diffrn_orient_matrix_UB_23      -0.0053255000
_diffrn_orient_matrix_UB_31      0.0119478000
_diffrn_orient_matrix_UB_32      -0.0067069000
_diffrn_orient_matrix_UB_33      0.0669352000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.310
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       prism
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+5.4746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1490
_reflns_number_total             2222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00320f3.cif
_cod_data_source_block           A6-iPr_Form-I_RT
_cod_depositor_comments
'Adding full bibliography for 7135552--7135555.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7135552
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.977
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C3, C1, S001, C2, C4, H3, C5, H4, C7, H5, C6, H7, C8, H8, C9, C10, H9A, H9B,
 H9C, H10A, H10B, H10C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              62428
_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 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.885