Supramolecular Cuboctahedra with Aggregation-Induced Emission Enhancement and External Binding Ability
Zhang, Zhe; Bai, Qixia; Manandhar, Erendra; Zeng, Yunting; Wu, Tun; Wang, Ming; Yao, Liao-Yuan; Newkome, George R.; Wang, Pingshan; Xie, Tingzheng; Chemical Science  (2022) –; doi:10.1039/D2SC00082B

data_1566886
_publ_section_title
;
 Supramolecular Cuboctahedra with Aggregation-Induced Emission Enhancement
 and External Binding Ability
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00082B
_journal_year                    2022
_chemical_formula_sum            'C98 H61 N12 S2'
_chemical_formula_weight         1470.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-01-05 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                83.865(2)
_cell_angle_beta                 73.294(2)
_cell_angle_gamma                85.019(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8636(3)
_cell_length_b                   15.9137(3)
_cell_length_c                   20.4987(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4299.28(16)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.803
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.230
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.115
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1530
_refine_diff_density_max         1.951
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         22440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.358
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1209
_refine_ls_shift/su_max          0.132
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3490
_refine_ls_wR_factor_ref         0.3759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14776
_reflns_number_total             22440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00082b2.cif
_cod_data_source_block           tzb_s_1-2_auto
_cod_database_code               1566886
_shelxl_version_number           2014-1
_shelx_res_checksum              88015
_shelx_hkl_checksum              29276