Triptycene-Based Luminescent Materials in Homoconjugated Charge-Transfer Systems: Synthesis, Electronic Structures, AIE Activity, and Highly Tunable Emissions
Lei, Puyi; Zhang, Songhe; Zhang, Niu; Yin, Xiaodong; Wang, Nan; Chen, Pangkuan; ACS Omega  (2020) –; doi:10.1021/acsomega.0c03565

data_4518188
_publ_section_title
;
 Triptycene-Based Luminescent Materials in Homoconjugated Charge-Transfer
 Systems: Synthesis, Electronic Structures, AIE Activity, and Highly
 Tunable Emissions
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c03565
_journal_year                    2020
_chemical_formula_moiety         'C46 H28 N4 S2'
_chemical_formula_sum            'C46 H28 N4 S2'
_chemical_formula_weight         700.84
_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     iterative
_audit_creation_date             2020-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3781(4)
_cell_length_b                   11.4044(4)
_cell_length_c                   28.9791(11)
_cell_measurement_reflns_used    8394
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.28
_cell_volume                     3733.7(2)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      179.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.156
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1267 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8851.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5342
_reflns_number_total             8609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c03565_si_003.cif
_cod_data_source_block           mo_191014_wsn_lpy_m1_0m
_cod_database_code               4518188
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.954
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36), C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C19(H19), C34(H34), C33(H33), C50(H50), C11(H11), C4(H4), C5(H5),
 C28(H28), C23(H23), C42(H42), C30(H30), C24(H24), C29(H29), C39(H39), C41(H41),
  C40(H40), C48(H48), C22(H22), C3(H3), C25(H25), C2(H2), C8(H8), C31(H31),
 C10(H10), C9(H9)
;
_shelx_res_checksum              26968
_shelx_hkl_checksum              2015
_shelx_fab_checksum              39503
_olex2_submission_special_instructions 'No special instructions were received'