Achievement of persistent and efficient organic room-temperature phosphorescence with temperature-response by adjusting the proportion of excited-state configurations in coupled molecules
Chen, Junru; Rahman, Naveed Ur; Mao, Zhu; Zhao, Juan; Yang, Zhiyong; Liu, Siwei; Zhang, Yi; Chi, Zhenguo; Journal of Materials Chemistry C 7 (2019) 8250–; doi:10.1039/C9TC01870K

data_7237834
_publ_section_title
;
 Achievement of persistent and efficient organic room-temperature
 phosphorescence with temperature-response by adjusting the proportion of
 excited-state configurations in coupled molecules
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8250
_journal_paper_doi               10.1039/C9TC01870K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C12 H10 O2 S'
_chemical_formula_sum            'C12 H10 O2 S'
_chemical_formula_weight         218.26
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2019-03-26 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0982(2)
_cell_length_b                   7.66810(10)
_cell_length_c                   11.24180(10)
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9240
_cell_measurement_theta_min      6.8280
_cell_volume                     1035.71(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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    -50.00 -17.00   1.00    1.00    --  -41.89 -57.00 120.00   33
  2  \w     24.00  98.00   1.00    1.00    --   41.89-125.00   0.00   74
  3  \w     38.00 104.00   1.00    3.51    --  107.79 -94.00 -30.00   66
  4  \w     33.00 105.00   1.00    3.51    --  107.79 -94.00-120.00   72
  5  \w     25.00 109.00   1.00    3.51    --  107.79 -94.00  60.00   84
  6  \w     33.00 105.00   1.00    3.51    --  107.79 -94.00 150.00   72
  7  \w     81.00 113.00   1.00    3.51    --  107.79  61.00  30.00   32
  8  \w    114.00 177.00   1.00    3.51    --  107.79  77.00 -30.00   63
  9  \w    149.00 177.00   1.00    3.51    --  107.79  77.00-120.00   28
 10  \w    141.00 167.00   1.00    3.51    --  107.79  61.00-120.00   26
 11  \w    118.00 171.00   1.00    3.51    --  107.79  77.00-150.00   53
 12  \w    104.00 131.00   1.00    1.00    --   66.00  77.00-119.47   27
 13  \w     95.00 139.00   1.00    1.00    --   66.00  77.00-169.81   44
 14  \w     79.00 158.00   1.00    3.51    --  107.79  61.00 -90.00   79
 15  \w     96.00 142.00   1.00    1.00    --   66.00  77.00  11.56   46
 16  \w    110.00 139.00   1.00    1.00    --   66.00  75.00  50.62   29
 17  \w    116.00 142.00   1.00    1.00    --   66.00  77.00  83.95   26
 18  \w    106.00 133.00   1.00    1.00    --   66.00  77.00 131.34   27
 19  \w    130.00 177.00   1.00    3.51    --  107.79  77.00 150.00   47
 20  \w    117.00 175.00   1.00    3.51    --  107.79  77.00 120.00   58
 21  \w     85.00 112.00   1.00    3.51    --  107.79  61.00 -30.00   27
 22  \w     80.00 106.00   1.00    3.51    --  107.79  61.00 -60.00   26
 23  \w     80.00 178.00   1.00    3.51    --  107.79  77.00 -60.00   98
 24  \w     79.00 123.00   1.00    3.51    --  107.79  61.00-180.00   44
 25  \w     83.00 112.00   1.00    3.51    --  107.79  61.00-120.00   29
 26  \w     75.00 144.00   1.00    3.51    --  107.79  77.00-180.00   69
 27  \w     75.00 102.00   1.00    3.51    --  107.79  77.00-120.00   27
 28  \w     75.00 101.00   1.00    3.51    --  107.79  77.00-150.00   26
 29  \w     76.00 111.00   1.00    3.51    --  107.79  77.00 -30.00   35
 30  \w     76.00 144.00   1.00    3.51    --  107.79  77.00   0.00   68
 31  \w     76.00 140.00   1.00    3.51    --  107.79  77.00  90.00   64
 32  \w     80.00 106.00   1.00    3.51    --  107.79  61.00 150.00   26
 33  \w     75.00 100.00   1.00    3.51    --  107.79  77.00 120.00   25
 34  \w     76.00 104.00   1.00    3.51    --  107.79  77.00 150.00   28
 35  \w     75.00 176.00   1.00    3.51    --  107.79  77.00  60.00  101
 36  \w     75.00 173.00   1.00    3.51    --  107.79  77.00  30.00   98
 37  \w     36.00  67.00   1.00    1.00    --   66.00  77.00 131.34   31
 38  \w     33.00  64.00   1.00    1.00    --   66.00  77.00  83.95   31
 39  \w     34.00  70.00   1.00    1.00    --   66.00  75.00  50.62   36
 40  \w     30.00  60.00   1.00    1.00    --   62.00  77.00 -23.89   30
 41  \w     33.00  64.00   1.00    1.00    --   66.00  77.00  11.56   31
 42  \w     30.00  59.00   1.00    1.00    --   62.00  77.00 -79.19   29
 43  \w     34.00  65.00   1.00    1.00    --   66.00  77.00-119.47   31
 44  \w     34.00  64.00   1.00    1.00    --   66.00  77.00-169.81   30
 45  \w     12.00  37.00   1.00    1.00    --   46.00  84.00-115.53   25
 46  \w      0.00  33.00   1.00    1.00    --   34.00  84.00-146.97   33
 47  \w   -111.00 -18.00   1.00    1.00    --  -41.89 -37.00 -30.00   93
 48  \w    -59.00 -20.00   1.00    1.00    --  -41.89 -37.00-150.00   39
 49  \w      6.00  31.00   1.00    1.00    --   42.00  88.00  24.98   25
 50  \w     16.00  45.00   1.00    1.00    --   50.00  82.00 -35.19   29
 51  \w     20.00  45.00   1.00    1.00    --   54.00  81.00 121.33   25
 52  \w     20.00  45.00   1.00    1.00    --   54.00  81.00 177.50   25
 53  \w     14.00  39.00   1.00    1.00    --   46.00  80.00 132.31   25
 54  \w    -74.00   4.00   1.00    1.00    --  -41.89  77.00 150.00   78
 55  \w   -115.00 -52.00   1.00    1.00    --  -41.89 -57.00 120.00   63
 56  \w   -112.00 -81.00   1.00    1.00    --  -41.89 -37.00-150.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0603200000
_diffrn_orient_matrix_UB_12      -0.1543930000
_diffrn_orient_matrix_UB_13      -0.0670272000
_diffrn_orient_matrix_UB_21      -0.0077591000
_diffrn_orient_matrix_UB_22      0.1041359000
_diffrn_orient_matrix_UB_23      -0.1178777000
_diffrn_orient_matrix_UB_31      0.1128974000
_diffrn_orient_matrix_UB_32      -0.0753404000
_diffrn_orient_matrix_UB_33      -0.0255337000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15305
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.119
_diffrn_reflns_theta_min         3.679
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0420P)^2^+0.3520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1942
_reflns_number_total             2084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01870k4.cif
_cod_data_source_block           17080202
_cod_database_code               7237834
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     SPZ
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_shelx_shelxl_version_number     2014/7
_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 2.478
_oxdiff_exptl_absorpt_empirical_full_min 0.496