Zn(ii) complexes with thiazolyl–hydrazones: structure, intermolecular interactions, photophysical properties, computational study and anticancer activity
Araškov, Jovana B.; Višnjevac, Aleksandar; Popović, Jasminka; Blagojević, Vladimir; Fernandes, Henrique S.; Sousa, Sérgio F.; Novaković, Irena; Padrón, José M.; Holló, Berta Barta; Monge, Miguel; Rodríguez-Castillo, María; López-de-Luzuriaga, José M.; Filipović, Nenad R.; Todorović, Tamara R.; CrystEngComm  (2022) –; doi:10.1039/D2CE00443G

data_7245092
_publ_section_title
;
 Zn(ii) complexes with thiazolyl--hydrazones: structure, intermolecular
 interactions, photophysical properties, computational study and
 anticancer activity
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00443G
_journal_year                    2022
_chemical_formula_moiety         'C32 H28 N8 O2 S2 Zn1, 2(N O3),C H O, O'
_chemical_formula_sum            'C33 H29 N10 O10 S2 Zn'
_chemical_formula_weight         855.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_creation_date             2017-02-24T15:32:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-12-26 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.830(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4925(7)
_cell_length_b                   11.9187(4)
_cell_length_c                   22.3187(10)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    110
_cell_measurement_theta_max      72.7187
_cell_measurement_theta_min      3.2551
_cell_measurement_wavelength     1.54184
_cell_volume                     3690.0(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0703649
_diffrn_orient_matrix_UB_12      -0.088659
_diffrn_orient_matrix_UB_13      0.0379328
_diffrn_orient_matrix_UB_21      0.0856926
_diffrn_orient_matrix_UB_22      0.0760783
_diffrn_orient_matrix_UB_23      -0.0005656
_diffrn_orient_matrix_UB_31      -0.0050253
_diffrn_orient_matrix_UB_32      0.055318
_diffrn_orient_matrix_UB_33      0.0613552
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13882
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.97
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.872
_diffrn_reflns_theta_min         4.139
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.6
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.63763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+4.1360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1872
_reflns_Friedel_coverage         0
_reflns_number_gt                5935
_reflns_number_total             7132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00443g2.cif
_cod_data_source_block           jat3cna
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245092