Anticancer, antioxidant, and antimicrobial studies and molecular docking of a new hexanuclear Zn(II) complex, together with its X-ray crystal analysis.
Keypour, Hassan; Zeynali, Hamid; Fatemikia, Hojatollah; Ranjbar, Nika; Karamian, Roya; Rezaei, Mohammad Taher; Gable, Robert William; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4512–4525; doi:10.1039/d3dt03327a

data_7715156
_publ_section_title
;
 Anticancer, antioxidant, and antimicrobial studies and molecular docking
 of a new hexanuclear Zn(II) complex, together with its X-ray crystal
 analysis.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4512
_journal_page_last               4525
_journal_paper_doi               10.1039/d3dt03327a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H66 N12 O6 Zn6, 6(Cl O4), 3[CH4O], 7[H2O]'
_chemical_formula_sum            'C27 H92 Cl6 N12 O40 Zn6'
_chemical_formula_weight         1830.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.258(5)
_cell_length_b                   14.863(3)
_cell_length_c                   18.414(4)
_cell_measurement_reflns_used    1848
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      1.37
_cell_volume                     6639(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device       synchrotron
_diffrn_measurement_device_type  'MX2 beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114292
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         32.168
_diffrn_reflns_theta_min         1.388
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       needle
_exptl_crystal_F_000             3760
_exptl_crystal_recrystallization_method
'crystallized by by vapour diffusion of ether into an acetonitrile/methanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.035
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         10335
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      41.057
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1529P)^2^+1.2490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8125
_reflns_number_total             10335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03327a1.cif
_cod_data_source_block           rwg2021_z1-rl
_cod_depositor_comments          'Adding full bibliography for 7715156.cif.'
_cod_database_code               7715156
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.790
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups, All O(H) groups
2. Restrained distances
 N3-C7 = N4-C8 = N3-C7A = N4-C8A = N7-C13 = N8-C14 = N5-C9 = N6-C10
 1.49 with sigma of 0.001
 Cl1-O5 = Cl1-O6 = Cl1-O7 = Cl1-O8
 1.42 with sigma of 0.0001
 C7-C8 = C7A-C8A = C13-C14 = C9-C10
 1.5 with sigma of 0.001
 O5-O6 = O5-O7 = O5-O8 = O6-O7 = O6-O8 = O7-O8
 2.36 with sigma of 0.0001
 Cl1A-O5A = Cl1A-O6A = Cl1A-O7A = Cl1A-O8A
 1.42 with sigma of 0.0001
 O5A-O6A = O5A-O7A = O5A-O8A = O6A-O7A = O6A-O8A = O7A-O8A
 2.36 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl1A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O5 \\sim O5A \\sim O6 \\sim O6A \\sim O7 \\sim O7A \\sim O8 \\sim O8A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C7A) = Uanis(C7) = Uanis(C8A) = Uanis(C8)
4. Others
 Sof(H4BC)=Sof(H4BD)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 1-FVAR(1)
 Sof(H4AA)=Sof(H4AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(Cl1A)=Sof(O5A)=Sof(O6A)=Sof(O8A)=Sof(O7A)=1-FVAR(2)
 Sof(Cl1)=Sof(O5)=Sof(O6)=Sof(O8)=Sof(O7)=FVAR(2)
 Fixed Sof: N5(0.5) H5C(0.5) H5D(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) N8(0.5) H8C(0.5) H8D(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 C14(0.5) H14A(0.5) H14B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4AA,H4AB), N4(H4BC,H4BD), C1(H1C,H1D), C2(H2A,H2B), C3(H3A,
 H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C7A(H7AA,H7AB), C8A(H8AA,H8AB), N5(H5C,H5D), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), N8(H8C,H8D), C13(H13A,H13B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), O4(H4)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              36945
_shelx_fab_checksum              94485
_olex2_submission_special_instructions 'No special instructions were received'