Aggregation-Induced Fluorescence Behavior of Triphenylamine-Based Schiff Bases: The Combined Effect of Multiple Forces
Mingdi Yang; Dongling Xu; Wengang Xi; Lianke Wang; Jun Zheng; Jing Huang; Jingyan Zhang; Hongping Zhou; Jieying Wu; Yupeng Tian; Journal of Organic Chemistry 78 (2013) 10344–10359; doi:10.1021/jo401719c

data_4028679
_publ_section_title
;
 Aggregation-Induced Fluorescence Behavior of Triphenylamine-Based Schiff
 Bases: The Combined Effect of Multiple Forces
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10344
_journal_page_last               10359
_journal_paper_doi               10.1021/jo401719c
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C32 H25 N3'
_chemical_formula_weight         451.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.839(2)
_cell_angle_beta                 89.370(2)
_cell_angle_gamma                82.413(2)
_cell_formula_units_Z            6
_cell_length_a                   9.7586(12)
_cell_length_b                   15.4226(19)
_cell_length_c                   24.439(3)
_cell_measurement_temperature    291(2)
_cell_volume                     3645.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28016
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9834
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       needle
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         13942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                6202
_reflns_number_total             13942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401719c_si_004.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4028679