Utilizing weakly donor-acceptor ternary π-conjugated architecture to achieve single-component white luminescence and stimulus-responsive room-temperature phosphorescence.
Huang, Wenbin; Zhu, Yuxin; Xie, Xinwei; Tang, Guanqun; Zhou, Kang; Song, Lijuan; He, Zikai; Chemical science 15 (2024) 12316–12325; doi:10.1039/d4sc02525c

data_1572081
_publ_section_title
;
 Utilizing weakly donor-acceptor ternary &#x3c0;-conjugated architecture
 to achieve single-component white luminescence and stimulus-responsive
 room-temperature phosphorescence.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              12316
_journal_page_last               12325
_journal_paper_doi               10.1039/d4sc02525c
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H21 N S2'
_chemical_formula_sum            'C36 H21 N S2'
_chemical_formula_weight         531.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2g1dyw
_audit_creation_date             2023-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-25 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1082(12)
_cell_length_b                   3.9400(2)
_cell_length_c                   32.2145(17)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0970
_cell_measurement_theta_min      2.7580
_cell_volume                     2425.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.949
_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      7.00  59.00   0.50    1.35    --   46.62 -67.00  21.00  104
  2  \w     63.00 105.00   0.50    5.39    --  107.00 -94.00  30.00   84
  3  \w     34.00  93.00   0.50    5.39    --  107.00-125.00  60.00  118
  4  \w    108.00 140.00   0.50    5.39    --  107.00  53.00 -14.00   64
  5  \w    146.00 174.00   0.50    5.39    --  107.00  53.00 -14.00   56
  6  \w     78.00 127.00   0.50    5.39    --  107.00 139.00  30.00   98
  7  \w   -107.00 -81.00   0.50    5.39    -- -102.00  67.00 155.00   52
  8  \w   -105.00 -30.00   0.50    5.39    -- -102.00  61.00 -90.00  150
  9  \w   -119.00 -31.00   0.50    1.35    --  -46.62 -53.00-159.00  176
 10  \w   -118.00 -79.00   0.50    1.35    --  -46.62-125.00-180.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082239000
_diffrn_orient_matrix_UB_12      -0.0805930000
_diffrn_orient_matrix_UB_13      -0.0014666000
_diffrn_orient_matrix_UB_21      0.3025592000
_diffrn_orient_matrix_UB_22      -0.0001445000
_diffrn_orient_matrix_UB_23      0.0302995000
_diffrn_orient_matrix_UB_31      -0.2475590000
_diffrn_orient_matrix_UB_32      -0.0030757000
_diffrn_orient_matrix_UB_33      0.0369458000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            6853
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.318
_diffrn_reflns_theta_min         2.743
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1718P)^2^+5.0211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2730
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                2916
_reflns_number_total             3482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02525c2.cif
_cod_data_source_block           DBTDBTCZ
_cod_depositor_comments
'Adding full bibliography for 1572080--1572081.cif.'
_cod_database_code               1572081
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H S N'
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.85(6)
 0.15(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35)
;
_shelx_res_checksum              19362
_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 2.798
_oxdiff_exptl_absorpt_empirical_full_min 0.200