Autophagy-Dependent Apoptosis Induced by Apoferritin-Cu(II) Nanoparticles in Multidrug-Resistant Colon Cancer Cells.
Xiong, Kai; Zhou, Ying; Karges, Johannes; Du, Kejie; Shen, Jinchao; Lin, Mingwei; Wei, Fangmian; Kou, Junfeng; Chen, Yu; Ji, Liangnian; Chao, Hui; ACS applied materials & interfaces 13 (2021) 38959–38968; doi:10.1021/acsami.1c07223

data_4518952
_publ_section_title
;
 Autophagy-Dependent Apoptosis Induced by Apoferritin-Cu(II) Nanoparticles
 in Multidrug-Resistant Colon Cancer Cells.
;
_journal_issue                   33
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              38959
_journal_page_last               38968
_journal_paper_doi               10.1021/acsami.1c07223
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C21 H15 Cl2 Cu N3, C H4 O'
_chemical_formula_sum            'C22 H19 Cl2 Cu N3 O'
_chemical_formula_weight         475.84
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                105.0990(10)
_cell_angle_beta                 103.555(2)
_cell_angle_gamma                93.979(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8683(5)
_cell_length_b                   11.6322(3)
_cell_length_c                   17.2760(5)
_cell_measurement_reflns_used    16443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      3.515
_cell_volume                     2030.04(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13197
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.515
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADDAS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0572P)^2^+0.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6137
_reflns_number_total             6924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c07223_si_002.cif
_cod_data_source_block           cum
_cod_depositor_comments
;

2025-07-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H38 Cl4 Cu2 N6 O2'
_cod_original_formula_weight         951.68
_cod_original_formula_moiety         '2(C21 H15 Cl2 Cu N3), 2(C H4 O)'
_cod_original_formula_units_Z            2
_cod_database_code               4518952
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.728
_shelx_estimated_absorpt_t_min   0.686
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1W(H1W), O2W(H2W)
;
_shelx_res_checksum              41601
_shelx_hkl_checksum              72938
_olex2_submission_special_instructions 'No special instructions were received'