Dinuclear zinc(II) acetate complexes derived from N,N',S-tridentate Schiff bases: synthesis, structural study and Hirshfeld surface analysis.
Anaya-Avila, Odalys; Muñoz-Granados, Oscar; Andrade-López, Noemí; Alvarado-Rodríguez, José G; Martínez-Otero, Diego; Acta crystallographica. Section C, Structural chemistry 80 (2024) 698–706; doi:10.1107/S205322962400946X

data_2312659
_publ_section_title
;
 Dinuclear zinc(II) acetate complexes derived from N,N',S-tridentate
 Schiff bases: synthesis, structural study and Hirshfeld surface analysis.
;
_journal_coeditor_code           DG3062
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              698
_journal_page_last               706
_journal_paper_doi               10.1107/S205322962400946X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Zn2 (C12 H9 N2 S1)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C28 H24 N4 O4 S2 Zn2'
_chemical_formula_sum            'C28 H24 N4 O4 S2 Zn2'
_chemical_formula_weight         675.37
_chemical_melting_point          460
_chemical_name_systematic
Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>'-bis[({2-[(pyridin-2-ylmethylidene)amino]phenyl}sulfanido-\k^3^<i>N</i>,<i>N</i>',<i>S</i>)zinc(II)]
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                63.4540(16)
_cell_angle_beta                 84.9942(18)
_cell_angle_gamma                80.5169(18)
_cell_formula_units_Z            1
_cell_length_a                   8.3263(7)
_cell_length_b                   9.0110(8)
_cell_length_c                   9.8712(9)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.31
_cell_volume                     653.41(10)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14370
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0294P)^2^+0.2804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2702
_reflns_number_total             3002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3062sup1.cif
_cod_data_source_block           4_Zn_H
_cod_depositor_comments
'Adding full bibliography for 2312659--2312661.cif.'
_cod_database_code               2312659
_cod_database_fobs_code          2312659
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.822
_shelx_hkl_checksum              43428
_shelx_res_checksum              68849