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_7134959
_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         'C45 H51 N4 O7 Zn, 3(H2 O)'
_chemical_formula_sum            'C45 H57 N4 O10 Zn'
_chemical_formula_weight         879.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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                 111.191(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7895(18)
_cell_length_b                   18.2516(18)
_cell_length_c                   19.007(2)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    144.97
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.24
_cell_volume                     4783.7(9)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      144.97
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0724
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0793 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.8489.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8760
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1047P)^2^+13.6251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5909
_reflns_number_total             8760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02372f2.cif
_cod_data_source_block           mo_pd090522_0m_a
_cod_depositor_comments
'Adding full bibliography for 7134959--7134961.cif.'
_cod_original_cell_volume        4783.8(9)
_cod_database_code               7134959
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.956
_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,H) groups
2. Rigid bond restraints
 C36A, C34A, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36B, C36A, C34A, C34B, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C34A \\sim C35 \\sim C36A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C37: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C34A \\sim C34B \\sim C35 \\sim C36B \\sim C36A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C1) = Uanis(C3)
Uanis(O4) = Uanis(O1)
Uanis(C37) = Uanis(C12)
4. Rigid body (RIGU) restrains
 C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
6.a Free rotating group:
 O10(H10A,H10B), O8(H8A,H8B), O9(H9A,H9B)
6.b Ternary CH refined with riding coordinates:
 C11(H11), C25(H25), C2(H2), C35(H35)
6.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C33(H33A,H33B)
6.d Aromatic/amide H refined with riding coordinates:
 C43(H43), C7(H7), C16(H16), C15(H15), C19(H19), C18(H18), C17(H17), C9(H9),
 C39(H39), C6(H6), C41(H41), C22(H22), C20(H20), C10(H10), C40(H40), C21(H21),
 C32(H32), C28(H28), C29(H29), C31(H31)
6.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C3(H3A,H3B,H3C), C34A(H34A,H34B,
 H34C), C36A(H36A,H36B,H36C), C1(H1A,H1B,H1C), C37(H37A,H37B,H37C), C34B(H34D,
 H34E,H34F), C36B(H36D,H36E,H36F)
;
_shelx_res_checksum              78026
_olex2_submission_special_instructions 'No special instructions were received'