Fluorine-induced aggregate-interlocking for color-tunable organic afterglow with a simultaneously improved efficiency and lifetime
Li, Hui; Li, Huanhuan; Gu, Jie; He, Fei; Peng, Hao; Tao, Ye; Tian, Dan; Yang, Qingqing; Li, Ping; Zheng, Chao; Huang, Wei; Chen, Runfeng; Chemical Science 12 (2021) 3580–3586; doi:10.1039/D0SC06025A

data_1560081
_publ_section_title
;
 Fluorine-induced aggregate-interlocking for color-tunable organic
 afterglow with a simultaneously improved efficiency and lifetime
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3580
_journal_page_last               3586
_journal_paper_doi               10.1039/D0SC06025A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C19 H12 F N O'
_chemical_formula_sum            'C19 H12 F N O'
_chemical_formula_weight         289.30
_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_creation_date             2018-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.313(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9406(17)
_cell_length_b                   22.597(4)
_cell_length_c                   7.0302(12)
_cell_measurement_reflns_used    2041
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.737
_cell_measurement_theta_min      1.746
_cell_volume                     1419.9(4)
_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_temperature      297.79
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD?area?detector
_diffrn_measurement_method       CCD?area?detector
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12326
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.217
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0410P)^2^+0.6496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2410
_reflns_number_total             3491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06025a2.cif
_cod_data_source_block           1111a
_cod_depositor_comments
'Adding full bibliography for 1560078--1560081.cif.'
_cod_database_code               1560081
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C2(H2), C8(H8), C18(H18), C19(H19), C5(H5), C4(H4),
 C3(H3), C9(H9), C11(H11), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'