Wavelength dependent nonlinear optical response of tetraphenylethene aggregation-induced emission luminogens
Xiong, Jianbo; Li, Xinyue; Yuan, Chunqing; Semin, Sergey; Yao, Zhaoquan; Xu, Jialiang; Rasing, Theo; Bu, Xian-He; Materials Chemistry Frontiers 2 (2018) 2263–; doi:10.1039/C8QM00375K

data_1554228
_publ_section_title
;
 Wavelength dependent nonlinear optical response of tetraphenylethene
 aggregation-induced emission luminogens
;
_journal_issue                   12
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2263
_journal_paper_doi               10.1039/C8QM00375K
_journal_volume                  2
_journal_year                    2018
_chemical_formula_sum            'C26 H20'
_chemical_formula_weight         332.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-17 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8250(2)
_cell_length_b                   9.4992(2)
_cell_length_c                   10.7097(2)
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8840
_cell_measurement_theta_min      4.3360
_cell_volume                     955.32(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.141
_diffrn_reflns_theta_min         4.319
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95985
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             352
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0110(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                3014
_reflns_number_total             3191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qm00375k2.cif
_cod_data_source_block           TPE
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1554228
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              89149
_shelx_hkl_checksum              60077