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_1564696
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1703(3)
_cell_length_b                   7.5854(5)
_cell_length_c                   28.6310(15)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    119.99(13)
_cell_measurement_theta_max      73.0410
_cell_measurement_theta_min      7.3590
_cell_volume                     1340.05(13)
_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 0.978
_diffrn_measured_fraction_theta_max 0.960
_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    -51.00 -24.00   0.50    0.50    --    0.00  -8.00  83.00   54
  2  \w     18.00  43.00   0.50    2.00    --    5.00   8.00-100.00   50
  3  \w    -85.00 -60.00   0.50    2.00    --  -98.80   8.00-100.00   50
  4  \w    -54.00  10.00   0.50    0.50    --    0.00 -72.00  60.00  128
  5  \w    -36.00  -2.00   0.50    0.50    --    0.00 -19.00 -60.00   68
  6  \w   -112.00 -10.00   0.50    2.00    --  -98.80  72.00  30.00  204
  7  \w    -82.00 -56.00   0.50    2.00    --  -98.80  19.00 -30.00   52
  8  \w   -112.00 -83.00   0.50    2.00    --  -98.80  72.00  60.00   58
  9  \w   -111.00  -9.00   0.50    2.00    --  -98.80  19.00  60.00  204
 10  \w   -167.00-127.00   0.50    2.00    --  -98.80 -19.00-120.00   80
 11  \w   -121.00 -86.00   0.50    2.00    --  -98.80 -19.00-120.00   70
 12  \w   -101.00 -76.00   0.50    2.00    --  -98.80  72.00   0.00   50
 13  \w    -53.00 -28.00   0.50    2.00    --  -98.80  72.00 -60.00   50
;
_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      0.0235461000
_diffrn_orient_matrix_UB_12      0.1778207000
_diffrn_orient_matrix_UB_13      -0.0255086000
_diffrn_orient_matrix_UB_21      -0.0022184000
_diffrn_orient_matrix_UB_22      0.0969234000
_diffrn_orient_matrix_UB_23      0.0472598000
_diffrn_orient_matrix_UB_31      0.2486289000
_diffrn_orient_matrix_UB_32      -0.0160905000
_diffrn_orient_matrix_UB_33      0.0027461000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4558
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.867
_diffrn_reflns_theta_min         6.035
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51014
_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    1.514
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 658 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1208P)^2^+0.9177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1746
_reflns_Friedel_coverage         0.513
_reflns_Friedel_fraction_full    0.770
_reflns_Friedel_fraction_max     0.720
_reflns_number_gt                2135
_reflns_number_total             2337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03420k2.cif
_cod_data_source_block           pte2
_cod_database_code               1564696
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 97.60
_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:
 N003(H003), C004(H004), C006(H006), C00A(H00A), C00B(H00B), C00F(H00F),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
;
_shelx_res_checksum              27647
_shelx_hkl_checksum              49007
_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 2.060
_oxdiff_exptl_absorpt_empirical_full_min 0.520