Making multi-twisted luminophores produce persistent room-temperature phosphorescence.
Shen, Shen; Baryshnikov, Glib V.; Xie, Qishan; Wu, Bin; Lv, Meng; Sun, Hao; Li, Zhongyu; Ågren, Hans; Chen, Jinquan; Zhu, Liangliang; Chemical science 14 (2023) 970–978; doi:10.1039/d2sc05741g

data_1568235
_publ_section_title
;
 Making multi-twisted luminophores produce persistent room-temperature
 phosphorescence.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              970
_journal_page_last               978
_journal_paper_doi               10.1039/d2sc05741g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C48 H42 S6'
_chemical_formula_weight         811.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2c2bvn
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.868(2)
_cell_angle_beta                 98.0810(10)
_cell_angle_gamma                91.7530(10)
_cell_formula_units_Z            4
_cell_length_a                   12.4505(5)
_cell_length_b                   14.9780(6)
_cell_length_c                   21.6769(8)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.13
_cell_measurement_theta_min      3.05
_cell_volume                     3994.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.499
_diffrn_reflns_theta_min         3.121
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         16083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0510P)^2^+2.7332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13769
_reflns_number_total             16083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05741g8.cif
_cod_data_source_block           ga_210901d_a
_cod_depositor_comments
'Adding full bibliography for 1568224--1568235.cif.'
_cod_database_code               1568235
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              98886