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_7234294
_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           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9800(7)
_cell_length_b                   17.7382(6)
_cell_length_c                   8.0277(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3414.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10101
_diffrn_reflns_theta_full        73.94
_diffrn_reflns_theta_max         73.94
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.6074
_exptl_absorpt_correction_T_min  0.6074
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00042(14)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0931P)^2^+1.5349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                2045
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7267.cif
_cod_data_source_block           RC
_cod_original_sg_symbol_H-M      'P bc n '
_cod_database_code               7234294