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_1554229
_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 H16 I4'
_chemical_formula_weight         835.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8155(2)
_cell_length_b                   15.6764(2)
_cell_length_c                   22.6588(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3486.55(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11740
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.187
_diffrn_reflns_theta_min         4.816
_exptl_absorpt_coefficient_mu    28.125
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.131
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details
;
 Flack x determined using 1982 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+4.4113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.635
_reflns_Friedel_fraction_full    0.847
_reflns_Friedel_fraction_max     0.794
_reflns_number_gt                5633
_reflns_number_total             6267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qm00375k2.cif
_cod_data_source_block           4i-tpe-thf2_sq
_cod_database_code               1554229
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.071
_shelx_estimated_absorpt_t_max   0.094
_shelx_res_checksum              56926
_shelx_hkl_checksum              19805