Syntheses and structures of dinuclear zinc(II) acetate-bridged coordination compounds with the aromatic Schiff base chelators N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide and N-ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide
Parry, Christian S.; Abraham, Alex R.; Kwofie, Samuel K.; Wilson, Michael D.; Ramadhar, Timothy R.; Butcher, Raymond J.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025005407

data_2023526
_publ_section_title
;
 Syntheses and structures of dinuclear zinc(II) acetate-bridged
 coordination compounds with the aromatic Schiff base chelators
 N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide
 and N-ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide
;
_journal_coeditor_code           HB8133
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025005407
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Zn2 (C16 H17 N4 S)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C36 H40 N8 O4 S2 Zn2'
_chemical_formula_sum            'C36 H40 N8 O4 S2 Zn2'
_chemical_formula_weight         843.62
_chemical_name_systematic
Di-\m-acetato-bis({<i>N</i>-ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}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 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_cell_angle_alpha                67.101(2)
_cell_angle_beta                 83.267(2)
_cell_angle_gamma                87.1500(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3280(2)
_cell_length_b                   9.9979(2)
_cell_length_c                   10.5761(2)
_cell_measurement_reflns_used    10059
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5150
_cell_measurement_theta_min      4.5530
_cell_volume                     902.33(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17092
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.857
_diffrn_reflns_theta_min         4.564
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76136
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       needle
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0496P)^2^+0.8080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                3314
_reflns_number_total             3599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8133.cif
_cod_data_source_block           II
_cod_database_code               2023526
_shelx_estimated_absorpt_t_min   0.254
_shelx_estimated_absorpt_t_max   0.744
_shelx_hkl_checksum              26139
_shelx_res_checksum              99646