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_7237833
_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         'C25 H18 O3 S2'
_chemical_formula_sum            'C25 H18 O3 S2'
_chemical_formula_weight         430.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-03-01
_audit_creation_method
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Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1560(18)
_cell_length_b                   7.9129(18)
_cell_length_c                   35.708(10)
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    298
_cell_measurement_theta_max      61.5980
_cell_measurement_theta_min      4.9300
_cell_volume                     2021.1(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.9416
_diffrn_measured_fraction_theta_max 0.9416
_diffrn_measurement_details
;
  1 omega  -38.00   60.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       34.3979  -37.0000  150.0000 98

  2 omega   14.00   95.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       34.3979   57.0000  -60.0000 81

  3 omega   19.00   71.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -45.0000  -60.0000 52

  4 omega   21.00   68.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000  -30.0000 47

  5 omega   27.00   83.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -94.0000  120.0000 56

  6 omega   17.00   59.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000 -150.0000 42

  7 omega   26.00   68.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000 -120.0000 42

  8 omega   42.00   90.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885 -111.0000  -30.0000 48

  9 omega   34.00   63.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000    0.0000 29

 10 omega   17.00   65.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -94.0000 -150.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1053739000
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_diffrn_orient_matrix_UB_21      0.1878324000
_diffrn_orient_matrix_UB_22      -0.0174819000
_diffrn_orient_matrix_UB_23      0.0219791000
_diffrn_orient_matrix_UB_31      0.0131851000
_diffrn_orient_matrix_UB_32      -0.1864967000
_diffrn_orient_matrix_UB_33      -0.0122860000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            4832
_diffrn_reflns_theta_full        61.7702
_diffrn_reflns_theta_max         61.77
_diffrn_reflns_theta_min         4.96
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.4149
_exptl_crystal_description
;
;
_exptl_crystal_F_000             901.1584
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_refine_diff_density_min         -0.3017
_refine_diff_density_rms         0.0568
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_refine_ls_d_res_low             8.9232
_refine_ls_goodness_of_fit_ref   1.0544
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0544
_refine_ls_R_factor_all          0.0362
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.4580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0903
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_reflns_limit_h_max              7
_reflns_limit_h_min              -8
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              -6
_reflns_number_gt                2719
_reflns_number_total             2967
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9tc01870k6.cif
_cod_data_source_block           exp_21661
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7237833
_reflns_odcompleteness_completeness 97.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_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:
 C6aa(H6aa), C2aa(H2aa), C9ba(H9ba), C5aa(H5aa), C3ca(H3ca), C7ba(H7ba),
 C4aa(H4aa), C4ba(H4ba), C1(H1), C8ba(H8ba), C1ba(H1ba), C2ca(H2ca), C0ca(H0ca),
  C1ca(H1ca), C8aa(H8aa)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_olex2_submission_special_instructions 'No special instructions were received'