Synthesis of tetraphenylethylene pillar[6]arenes and the selective fast quenching of their AIE fluorescence by TNT
Jin-Hua Wang; Hai-Tao Feng; Yan-Song Zheng; Chem.Commun. 50 (2014) 11407–; doi:10.1039/C4cc05189K

data_7115666
_publ_section_title
;
 Synthesis of tetraphenylethylene pillar[6]arenes and the selective fast
 quenching of their AIE fluorescence by TNT
;
_journal_name_full               Chem.Commun.
_journal_page_first              11407
_journal_paper_doi               10.1039/C4cc05189K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C36.5 H31 Cl O2'
_chemical_formula_weight         537.06
_chemical_name_systematic
; 
 ? 
;
_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                75.35(3)
_cell_angle_beta                 77.27(3)
_cell_angle_gamma                84.99(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1923(18)
_cell_length_b                   9.5033(19)
_cell_length_c                   17.017(3)
_cell_measurement_reflns_used    3706
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8601
_cell_measurement_theta_min      2.2164
_cell_volume                     1402.1(5)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w 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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13386
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6519
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                3602
_reflns_number_total             6519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05189k2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36.50 H31 Cl O2'
_cod_database_code               7115666