An acetate bridged centrosymmetric trinuclear Zn(II) cluster: structural insights, biomolecular interactions, sensing and cytotoxic activity.
Mantoo, Imtiyaz Ahmad; Bashir, Masrat; Nengroo, Mushtaq Ahmad; Bhat, Shahnawaz Ali; Yousuf, Imtiyaz; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15637–15654; doi:10.1039/d5dt02057c

data_7719535
_publ_section_title
;
 An acetate bridged centrosymmetric trinuclear Zn(II) cluster: structural
 insights, biomolecular interactions, sensing and cytotoxic activity.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15637
_journal_page_last               15654
_journal_paper_doi               10.1039/d5dt02057c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C17 H21 Cl N2 O6 Zn1.5'
_chemical_formula_sum            'C17 H21 Cl N2 O6 Zn1.5'
_chemical_formula_weight         482.912
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.947(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4326(5)
_cell_length_b                   9.5843(3)
_cell_length_c                   19.4641(8)
_cell_measurement_reflns_used    15582
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.4240
_cell_measurement_theta_min      2.1600
_cell_volume                     2060.59(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9546
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9546
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43126
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9546
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.924
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       needle
_exptl_crystal_F_000             991.247
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.6026
_refine_diff_density_min         -0.6433
_refine_diff_density_rms         0.1386
_refine_ls_d_res_high            0.7717
_refine_ls_d_res_low             11.0458
_refine_ls_goodness_of_fit_ref   1.0151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0151
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+1.6703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3208
_reflns_number_total             4480
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02057c2.cif
_cod_data_source_block           exp_39
_cod_depositor_comments          'Adding full bibliography for 7719535.cif.'
_cod_database_code               7719535
_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
2.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C8(H8a,H8b), C13(H13a,H13b), C9(H9a,H9b), C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C3(H3), C11(H11)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C17(H17a,H17b,H17c)
;
_olex2_submission_special_instructions 'No special instructions were received'