Effect of solvation on aggregation-induced luminescence of tetraphenylethene derivatives
YAO, HUI; Zhou, Meijuan; Yu, Xiaolong; Bai, Ming; Chemical Communications  (2022) –; doi:10.1039/D2CC00722C

data_7129891
_publ_section_title
;
 Effect of solvation on aggregation-induced luminescence of
 tetraphenylethene derivatives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00722C
_journal_year                    2022
_chemical_formula_sum            'C26 H22 N2'
_chemical_formula_weight         362.45
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                70.240(6)
_cell_angle_beta                 75.746(6)
_cell_angle_gamma                83.129(5)
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_cell_length_b                   9.5316(6)
_cell_length_c                   12.5301(9)
_cell_measurement_reflns_used    4696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3450
_cell_measurement_theta_min      4.9610
_cell_volume                     999.13(12)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8074
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.990
_diffrn_reflns_theta_min         3.843
_exptl_absorpt_coefficient_mu    0.540
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       bloc
_exptl_crystal_F_000             384
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+0.2260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3176
_reflns_number_total             3755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00722c3.cif
_cod_data_source_block           wrm-1
_cod_original_cell_volume        999.12(12)
_cod_database_code               7129891
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              95291