Conformation-controlled emission of AIE luminogen: a tetraphenylethene embedded pillar[5]arene skeleton.
Han, Bin; Zhu, Linpeng; Wang, Xi; Bai, Ming; Jiang, Jianzhuang; Chemical communications (Cambridge, England) 54 (2018) 837–840; doi:10.1039/c7cc08561c

data_7121082
_publ_section_title
;
 Conformation-controlled emission of AIE luminogen: a tetraphenylethene
 embedded pillar[5]arene skeleton.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              837
_journal_page_last               840
_journal_paper_doi               10.1039/c7cc08561c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C154 H179 N6 O20'
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_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-2014/7
_audit_update_record
;
2017-09-04 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                66.5281(19)
_cell_angle_beta                 81.376(2)
_cell_angle_gamma                83.4678(18)
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_cell_measurement_temperature    293(2)
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_cell_volume                     7034.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_number            71002
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         59.997
_diffrn_reflns_theta_min         3.392
_exptl_absorpt_coefficient_mu    0.599
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             2610
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         20892
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      5.169
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1542P)^2^+10.6613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                15517
_reflns_number_total             20892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08561c2.cif
_cod_data_source_block           BM-PT
_cod_depositor_comments
'Adding full bibliography for 7121081--7121082.cif.'
_cod_database_code               7121082
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93391