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_7237832
_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         'C13 H12 O3 S'
_chemical_formula_sum            'C13 H12 O3 S'
_chemical_formula_weight         248.29
_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     dual
_audit_creation_date             2018-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.687(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9202(7)
_cell_length_b                   8.0462(4)
_cell_length_c                   11.3730(5)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    290.00(10)
_cell_measurement_theta_max      73.7690
_cell_measurement_theta_min      6.3610
_cell_volume                     1226.38(11)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.938
_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   -108.00 -20.00   1.00    4.00    --  -41.64 -37.00  60.00   88
  2  \w   -114.00 -32.00   1.00    4.00    --  -41.64 -37.00 150.00   82
  3  \w     80.00 174.00   1.00   16.00    --  107.79  30.00  90.00   94
  4  \w    104.00 171.00   1.00   16.00    --  107.79 125.00 -90.00   67
  5  \w     42.00 130.00   1.00   16.00    --  107.79 -45.00 -90.00   88
  6  \w     25.00 108.00   1.00   16.00    --  107.79 -94.00-150.00   83
;
_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      -0.1082755000
_diffrn_orient_matrix_UB_12      0.0584360000
_diffrn_orient_matrix_UB_13      -0.0536960000
_diffrn_orient_matrix_UB_21      0.0074035000
_diffrn_orient_matrix_UB_22      -0.0418129000
_diffrn_orient_matrix_UB_23      -0.1293995000
_diffrn_orient_matrix_UB_31      -0.0376827000
_diffrn_orient_matrix_UB_32      -0.1776015000
_diffrn_orient_matrix_UB_33      0.0129074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3483
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.979
_diffrn_reflns_theta_min         6.416
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78126
_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    1.345
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0558P)^2^+0.8864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1904
_reflns_number_total             2335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01870k5.cif
_cod_data_source_block           18012503
_cod_database_code               7237832
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHOS
_chemical_oxdiff_usercomment     SPh-M
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.656
_reflns_odcompleteness_completeness 97.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F), C00G(H00G)
2.b Idealised Me refined as rotating group:
 C00H(H00H,H00I,H00J)
;
_olex2_date_sample_data_collection 2018-01-25
_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.702