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_7115667
_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            'C88 H92 O4'
_chemical_formula_weight         1213.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                81.772(8)
_cell_angle_beta                 77.584(8)
_cell_angle_gamma                68.140(8)
_cell_formula_units_Z            1
_cell_length_a                   10.871(5)
_cell_length_b                   11.053(5)
_cell_length_c                   15.840(7)
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.39
_cell_volume                     1720.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11569
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.319
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0821
_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^)+(0.1683P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3314
_reflns_number_total             6328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc05189k2.cif
_cod_data_source_block           mo_dm13619_0m
_cod_original_cell_volume        1720.9(14)
_cod_database_code               7115667
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
_shelx_res_checksum              93677