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_7135555
_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      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     dual
_audit_creation_date             2025-09-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-13 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.795(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.861(13)
_cell_length_b                   6.3789(12)
_cell_length_c                   23.076(9)
_cell_measurement_reflns_used    638
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.8690
_cell_measurement_theta_min      3.3680
_cell_volume                     2727(2)
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 41.123a (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_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      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.858
_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    -37.00  46.00   1.00   65.00    --   17.77 -77.00  90.00   83
  2  \w    -10.00  36.00   1.00   65.00    --   17.77  77.00-150.00   46
  3  \w     24.00  56.00   1.00   65.00    --   17.77 -99.00   0.00   32
  4  \w    -11.00  16.00   1.00   65.00    --   17.77  77.00 -60.00   27
  5  \w    -16.00  90.00   1.00   65.00    --   17.77  19.00  30.00  106
  6  \w    -51.00  36.00   1.00   65.00    --   17.77 -57.00-150.00   87
;
_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      0.0182132000
_diffrn_orient_matrix_UB_12      0.0262074000
_diffrn_orient_matrix_UB_13      -0.0232450000
_diffrn_orient_matrix_UB_21      -0.0330755000
_diffrn_orient_matrix_UB_22      -0.0066541000
_diffrn_orient_matrix_UB_23      -0.0205327000
_diffrn_orient_matrix_UB_31      -0.0064593000
_diffrn_orient_matrix_UB_32      0.1079774000
_diffrn_orient_matrix_UB_33      0.0043780000
_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  0.0882
_diffrn_reflns_av_unetI/netI     0.2429
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20474
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.501
_diffrn_reflns_theta_min         3.299
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
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    1.193
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.691
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      0.688
_refine_ls_R_factor_all          0.2258
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0586P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1741
_reflns_number_total             6514
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -178.9079\% 
around [-0.08 1.00 -0.04] (reciprocal) or [-0.01 1.00 -0.00] (direct)
;
_cod_data_source_file            d6cc00320f3.cif
_cod_data_source_block           A6-iPr_Form-II_RT
_cod_depositor_comments
'Adding full bibliography for 7135552--7135555.cif.'
_cod_database_code               7135555
_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. Restrained distances
 C21-C19
 1.45 with sigma of 0.02
2. Rigid body (RIGU) restrains
 S002, S001, C1, C22, C2, C23, C27, S003, C3, C24, H23, H27, C26, C13, H24,
 C25, H26, C14, C18, C5, C28, H14, C15, C17, H18, C4, C6, H28, C29, C30, C16,
 H15, H17, C9, H4, H6, C7, H29A, H29B, H29C, H30A, H30B, H30C, C19, C8, H9, H7,
 H19, C20, C21, C10, H20A, H20B, H20C, H10, C11, C12, H11A, H11B, H11C, H12A,
 H12B, H12C
 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:
 C10(H10), C19(H19), C28(H28)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C24(H24), C27(H27), C17(H17), C26(H26)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              95693
_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 1.048
_oxdiff_exptl_absorpt_empirical_full_min 0.941
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2