Developing a Zn(II)-metallovesicle for loading and delivering doxorubicin to kill cancer cells-a multi-drug delivery system.
Dutta, Abhishek; Ghosh, Subhajit; Dastidar, Parthasarathi; Chemical communications (Cambridge, England) 61 (2025) 15646–15649; doi:10.1039/d5cc02372f

data_7134960
_publ_section_title
;
 Developing a Zn(II)-metallovesicle for loading and delivering doxorubicin
 to kill cancer cells-a multi-drug delivery system.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15646
_journal_page_last               15649
_journal_paper_doi               10.1039/d5cc02372f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C44 H48 N4 O6 Zn, 0.5(C H O)'
_chemical_formula_sum            'C44.5 H48.5 N4 O6.5 Zn'
_chemical_formula_weight         808.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-04-28 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.023(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.556(7)
_cell_length_b                   13.118(3)
_cell_length_c                   24.817(6)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    160.01
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.644
_cell_volume                     8556(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.707
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1125 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.7966.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             3404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0658P)^2^+13.5092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6347
_reflns_number_total             8107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02372f2.cif
_cod_data_source_block           mo_pd220124_0m_a
_cod_depositor_comments
'Adding full bibliography for 7134959--7134961.cif.'
_cod_original_formula_sum        'C44.50 H48.50 N4 O6.50 Zn'
_cod_database_code               7134960
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C35A, C34A, C35B, C34B, C36A, C36B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C35B \\sim C34A \\sim C35A \\sim C34B \\sim C36A \\sim H7 \\sim C36B: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O7, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C34A(0.44055) H34A(0.44055) C36A(0.44055) H36A(0.44055)
 H36B(0.44055) H36C(0.44055) O7(0.5) H(0.5) C35A(0.44055) H35A(0.44055)
 H35B(0.44055) H35C(0.44055) C34B(0.55945) H34B(0.55945) C35B(0.55945)
 H35D(0.55945) H35E(0.55945) H35F(0.55945) C36B(0.55945) H36D(0.55945)
 H36E(0.55945) H36F(0.55945) C45(0.5)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C25(H25), C2(H2), C34A(H34A), C34B(H34B)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C33(H33A,H33B)
6.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C14(H14), C39(H39), C44(H44), C19(H19), C16(H16), C18(H18),
 C21(H21), C40(H40), C43(H43), C17(H17), C32(H32), C20(H20), C28(H28), C10(H10),
  C31(H31), C9(H9), C6(H6), C7(H7), C29(H29)
6.d Tetrahedral OH refined with riding coordinates:
 O7(H)
6.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C3(H3A,H3B,H3C), C26(H26A,H26B,H26C), C1(H1A,H1B,H1C),
 C36A(H36A,H36B,H36C), C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C36B(H36D,
 H36E,H36F)
;
_shelx_res_checksum              10639
_olex2_submission_special_instructions 'No special instructions were received'