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_1566885
_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_moiety         '0.013(C96 N12 O4 S2), 0.013(C96 N12 O3 S2)'
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-05 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.354(8)
_cell_angle_gamma                90
_cell_formula_units_Z            154
_cell_length_a                   9.1813(8)
_cell_length_b                   32.2736(14)
_cell_length_c                   40.651(3)
_cell_measurement_temperature    293(2)
_cell_volume                     11971.5(15)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1854
_diffrn_reflns_av_unetI/netI     0.2404
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            76442
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.174
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             5852
_refine_diff_density_max         3.031
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details
;
 Flack x determined using 1911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.242
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         28020
_refine_ls_number_restraints     650
_refine_ls_restrained_S_all      20.618
_refine_ls_R_factor_all          0.4547
_refine_ls_R_factor_gt           0.2743
_refine_ls_shift/su_max          7.459
_refine_ls_shift/su_mean         0.168
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5503
_refine_ls_wR_factor_ref         0.5918
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.593
_reflns_number_gt                8469
_reflns_number_total             28020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00082b2.cif
_cod_data_source_block           xie-21
_cod_database_code               1566885
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C007) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C00B) \\sim Ueq,
Uanis(C00E) \\sim Ueq, Uanis(C00F) \\sim Ueq, Uanis(C00H) \\sim Ueq,
Uanis(C00J) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C00M) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00P) \\sim Ueq,
Uanis(C00Q) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C013) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C02C) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(N00G) \\sim Ueq, Uanis(N00D)
\\sim Ueq, Uanis(N021) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N019) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(N19) \\sim Ueq, Uanis(N16)
\\sim Ueq, Uanis(N52) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(N32) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C66) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
2.a Fitted hexagon refined as free rotating group:
 C00N(C00K,C011,N00D,C00Y,C00S), C013(N021,C01Z,C02O,C02B,C01V), C01J(N1,C01T,
 C022,C02Z,C112), C01M(C02I,C01G,C01F,C016,N019), C01U(N2,C02C,C02Y,C02T,C02A),
 C9(C58,C93,C28,C48,C40), C14(C31,C11,N15,C51,C20), C17(N19,C30,C62,C59,C47),
 C18(C10,C44,N16,C12,C24), C22(C128,C57,C21,C66,C50), C39(C60,C49,C45,C61,N52),
 C43(N13,C34,C55,C67,C1), C56(C54,C73,C53,C64,N32)
;
_olex2_submission_special_instructions 'No special instructions were received'