Branching effect for aggregation-induced emission in fluorophores containing imine and triphenylamine structures
Li, Chunchun; Yang, Wen; Zhou, Weiqun; Zhang, Mengmeng; Xue, Renyu; Li, Mengying; Cheng, Zhongqin; New J. Chem. 40 (2016) 8837–; doi:10.1039/C6NJ01558A

data_7055753
_publ_section_title
;
 Branching effect for aggregation-induced emission in fluorophores
 containing imine and triphenylamine structures
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8837
_journal_paper_doi               10.1039/C6NJ01558A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C27 H25 N3'
_chemical_formula_weight         391.50
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-07-22 deposited with the CCDC.
2016-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6197(18)
_cell_length_b                   18.829(5)
_cell_length_c                   15.360(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2203.4(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7271
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.440
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0035(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   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0340P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1620
_reflns_number_total             3697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01558a1.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7055752--7055753.cif.'
_cod_database_code               7055753
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-2
_shelx_res_checksum              3959