Cocrystallization Tailoring Radiative Decay Pathways for Thermally Activated Delayed Fluorescence and Room Temperature Phosphorescence Emission
Liu, Kun; Li, Shuai; Fu, Liyuan; Lei, Yilong; Liao, Qing; Fu, Hongbing; Nanoscale  (2022) –; doi:10.1039/D2NR00757F

data_1566731
_publ_section_title
;
 Cocrystallization Tailoring Radiative Decay Pathways for Thermally
 Activated Delayed Fluorescence and Room Temperature Phosphorescence
 Emission
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR00757F
_journal_year                    2022
_chemical_formula_moiety         'C10 H2 N4, C12 H7 Br S'
_chemical_formula_sum            'C22 H9 Br N4 S'
_chemical_formula_weight         441.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-12-26 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                85.38(3)
_cell_angle_beta                 77.75(3)
_cell_angle_gamma                75.07(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5508(15)
_cell_length_b                   8.0138(16)
_cell_length_c                   8.1390(16)
_cell_measurement_reflns_used    1316
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8028
_cell_measurement_theta_min      2.5618
_cell_volume                     464.86(18)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4344
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.562
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0966
_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^)+(0.1336P)^2^+1.4248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1154
_reflns_number_total             1611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr00757f2.cif
_cod_data_source_block           shelxl
_cod_database_code               1566731
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.767
_shelx_estimated_absorpt_t_min   0.652
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9879(15)
 0.0121(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 S1-C6 = S1-C17
 1.68 with sigma of 0.01
 C11-C12
 1.54 with sigma of 0.01
 C15-Br1
 1.88 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 C7, C6, C11, C10, C9, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: C6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5)
 H10(0.5) C11(0.5) Br1(0.5) S1(0.5) C12(0.5) C13(0.5) H13(0.5) C14(0.5)
 H14(0.5) C15(0.5) C16(0.5) H16(0.5) C17(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16)
7.b Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11), C12(C13,C14,C15,C16,C17)
;
_shelx_res_checksum              89450
_olex2_submission_special_instructions 'No special instructions were received'