Making Aggregation-Induced Emission Luminogen More Valuable by Gold: Enhancing Anticancer Efficacy by Suppressing Thioredoxin Reductase Activity
Zou, Hang; Zhang, Jing; Wu, Changmeng; He, Benzhao; Hu, Yubing; Sung, Herman H. Y.; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Zheng, Lei; Tang, Ben Zhong; ACS Nano  (2021) –; doi:10.1021/acsnano.1c02882

data_4518686
_publ_section_title
;
 Making Aggregation-Induced Emission Luminogen More Valuable by Gold:
 Enhancing Anticancer Efficacy by Suppressing Thioredoxin Reductase
 Activity
;
_journal_name_full               'ACS Nano'
_journal_paper_doi               10.1021/acsnano.1c02882
_journal_year                    2021
_chemical_formula_moiety         'C35 H20 Au F5 N4 S'
_chemical_formula_sum            'C35 H20 Au F5 N4 S'
_chemical_formula_weight         820.58
_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_date             2019-02-01
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                111.821(5)
_cell_angle_beta                 100.122(4)
_cell_angle_gamma                103.297(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7359(4)
_cell_length_b                   13.6139(8)
_cell_length_c                   13.9957(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1439.58(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7884
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_min         3.554
_exptl_absorpt_coefficient_mu    10.866
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             796
_refine_diff_density_max         2.076
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0484P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4610
_reflns_number_total             5106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn1c02882_si_001.cif
_cod_data_source_block           zjing24cult
_cod_original_cell_volume        1439.58(15)
_cod_database_code               4518686
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C28(H28),
  C29(H29), C26(H26), C27(H27)
;
_shelx_res_checksum              99560
_shelx_hkl_checksum              90345
_olex2_submission_special_instructions 'No special instructions were received'