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_7134961
_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
'C29.5 H26.5 F N2.5 O6.5 Zn, 0.5(H1.882 O), 0.5(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C31 H31.94 F N3 O8 Zn'
_chemical_formula_weight         658.90
_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   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                85.563(8)
_cell_angle_beta                 77.044(7)
_cell_angle_gamma                79.900(7)
_cell_formula_units_Z            4
_cell_length_a                   13.273(7)
_cell_length_b                   13.274(7)
_cell_length_c                   18.456(9)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.41
_cell_volume                     3117(3)
_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      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1109
_diffrn_reflns_av_unetI/netI     0.1641
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24434
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1545 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.6520.
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    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1768P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.3014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4943
_reflns_number_total             10763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02372f2.cif
_cod_data_source_block           ad050123_0m_a
_cod_depositor_comments
'Adding full bibliography for 7134959--7134961.cif.'
_cod_original_cell_volume        3118(3)
_cod_database_code               7134961
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.728
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C37, C38, C39, C40, C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 C38, C37, C36, C35, C40, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F2(0.80542) H53(0.19458) H49(0.80542) F1(0.19458)
5.a Free rotating group:
 O5(H5a,H5b), O14(H14a), O10(H10a,H10b)
5.b Rotating group:
 O13(H13a,H13b)
5.c Ternary CH refined with riding coordinates:
 C26(H26), C47(H47)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C11(H11), C3(H3), C44(H44), C45(H45), C23(H23), C41(H41),
 C12(H12), C4(H4), C42(H42), C24(H24), C6(H6a), C17(H17), C5(H5), C13(H13),
 C21(H21), C20(H20), C61(H61), C53(H53), C49(H49), C14(H14), C52(H52), C50(H50),
  C29(H29), C33(H33), C32(H32), C60(H60), C59(H59), C56(H56), C57(H57),
 C58(H58), C40(H40), C36(H36), C38(H38), C37(H37), C39(H39)
5.e Idealised Me refined as rotating group:
 C62(H62a,H62b,H62c), C48(H48a,H48b,H48c), C19(H19a,H19b,H19c), C27(H27a,H27b,
 H27c), C18(H18a,H18b,H18c), C63(H63a,H63b,H63c)
;
_shelx_res_checksum              78064
_olex2_submission_special_instructions 'No special instructions were received'