A A-shaped donor-pi-acceptor-pi-donor molecule with AIEE and CIEE activity and sequential logic gate behaviour
Xiaofei Mei; Guixiu Wen; Jingwei Wang; Huimei Yao; Yan Zhao; Zhenghuan Lin; Qidan Ling; Journal of Materials Chemistry C 3 (2015) 7267–7271; doi:10.1039/C5TC01314C

data_7234295
_publ_section_title
;
 A A-shaped donor-pi-acceptor-pi-donor molecule with AIEE and CIEE
 activity and sequential logic gate behaviour
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7267
_journal_page_last               7271
_journal_paper_doi               10.1039/C5TC01314C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C41 H27 N3 O2, C H Cl3'
_chemical_formula_sum            'C42 H28 Cl3 N3 O2'
_chemical_formula_weight         713.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.085(3)
_cell_angle_beta                 82.277(3)
_cell_angle_gamma                80.414(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0205(3)
_cell_length_b                   10.9629(3)
_cell_length_c                   17.9974(6)
_cell_measurement_reflns_used    10251
_cell_measurement_temperature    284(2)
_cell_measurement_theta_max      73.8420
_cell_measurement_theta_min      4.1450
_cell_volume                     1707.87(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      284(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19354
_diffrn_reflns_theta_full        73.94
_diffrn_reflns_theta_max         73.94
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_T_max  0.7693
_exptl_absorpt_correction_T_min  0.4905
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                5751
_reflns_number_total             6760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7267.cif
_cod_data_source_block           YC1
_cod_original_cell_volume        1707.87(9)
_cod_database_code               7234295