Boosting Purely Organic Room-Temperature Phosphorescence Performance through Host-Guest Strategy
Li, Mengke; Cai, Xinyi; Chen, Zijian; Liu, Kunkun; Qiu, Weidong; Xie, Wentao; Wang, Liangying; Su, Shi-Jian; Chemical Science  (2021) –; doi:10.1039/D1SC03420K

data_1564695
_publ_section_title
;
 Boosting Purely Organic Room-Temperature Phosphorescence Performance
 through Host-Guest Strategy
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03420K
_journal_year                    2021
_chemical_formula_moiety         'C18 H11 N S2'
_chemical_formula_sum            'C18 H11 N S2'
_chemical_formula_weight         305.40
_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_block_doi                 10.5517/ccdc.csd.cc286mjn
_audit_creation_date             2019-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.341(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.0245(3)
_cell_length_b                   26.7814(19)
_cell_length_c                   17.4898(7)
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    119.99(13)
_cell_measurement_theta_max      73.0040
_cell_measurement_theta_min      3.0530
_cell_volume                     2819.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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      N~2~
_diffrn_ambient_temperature      119.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.950
_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    -31.00  -6.00   0.50    0.50    --    0.00 -72.00 -30.00   50
  2  \w    -38.00   5.00   0.50    0.50    --    0.00 -72.00 -90.00   86
  3  \w    -78.00 -45.00   0.50    0.50    --    0.00 -72.00 -30.00   66
  4  \w    -13.00  89.00   0.50    0.50    --    0.00  37.00  90.00  204
  5  \w    -75.00 -26.00   0.50    2.00    --  -98.80  72.00  90.00   98
  6  \w   -172.00 -87.00   0.50    2.00    --  -98.80 -19.00 -30.00  170
  7  \w   -112.00 -87.00   0.50    2.00    --  -98.80  57.00 -60.00   50
  8  \w    -89.00 -61.00   0.50    2.00    --  -98.80  72.00  30.00   56
  9  \w   -113.00 -22.00   0.50    2.00    --  -98.80  72.00 120.00  182
 10  \w   -187.00-161.00   0.50    2.00    --  -98.80 -37.00 -30.00   52
 11  \w   -111.00 -86.00   0.50    2.00    --  -98.80 -37.00 -30.00   50
 12  \w   -113.00 -11.00   0.50    2.00    --  -98.80  72.00 -60.00  204
 13  \w    -35.00  -9.00   0.50    2.00    --  -98.80  57.00 -60.00   52
 14  \w   -106.00 -40.00   0.50    2.00    --  -98.80  72.00  60.00  132
 15  \w   -106.00  -9.00   0.50    2.00    --  -98.80  19.00-120.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0208625000
_diffrn_orient_matrix_UB_12      0.0538550000
_diffrn_orient_matrix_UB_13      0.0299376000
_diffrn_orient_matrix_UB_21      -0.0115711000
_diffrn_orient_matrix_UB_22      0.0194911000
_diffrn_orient_matrix_UB_23      -0.0828674000
_diffrn_orient_matrix_UB_31      -0.2548413000
_diffrn_orient_matrix_UB_32      -0.0054237000
_diffrn_orient_matrix_UB_33      -0.0023695000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14340
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.694
_diffrn_reflns_theta_min         3.020
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (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    1.439
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0963P)^2^+5.8832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4232
_reflns_number_total             5418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03420k2.cif
_cod_data_source_block           pte1
_cod_database_code               1564695
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C00E(H00E), C00L(H00L), C00N(H00N), C00P(H00P),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016)
;
_shelx_res_checksum              78829
_shelx_hkl_checksum              33286
_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 1.970
_oxdiff_exptl_absorpt_empirical_full_min 0.485