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_7245090
_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         'C16  H14  N4  O1  S1,  Cl2  Zn1'
_chemical_formula_sum            'C16 H14 Cl2 N4 O S Zn'
_chemical_formula_weight         446.64
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             2017-02-22T16:31:34-00:00
_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                 115.481(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4107(3)
_cell_length_b                   18.5113(3)
_cell_length_c                   14.5162(3)
_cell_measurement_reflns_used    3978
_cell_measurement_temperature    110
_cell_measurement_theta_max      73.0081
_cell_measurement_theta_min      3.3699
_cell_measurement_wavelength     1.54184
_cell_volume                     3495.68(15)
_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-3 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 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0271724
_diffrn_orient_matrix_UB_12      0.0783611
_diffrn_orient_matrix_UB_13      0.0146327
_diffrn_orient_matrix_UB_21      -0.0435654
_diffrn_orient_matrix_UB_22      -0.0266531
_diffrn_orient_matrix_UB_23      0.0740212
_diffrn_orient_matrix_UB_31      0.1066929
_diffrn_orient_matrix_UB_32      0.009049
_diffrn_orient_matrix_UB_33      0.0901463
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6549
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.164
_diffrn_reflns_theta_min         4.154
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.992
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.58586
_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            orange
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.041
_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^)+(0.1030P)^2^+7.5297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0
_reflns_number_gt                3078
_reflns_number_total             3407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00443g2.cif
_cod_data_source_block           jat3ch
_cod_original_cell_volume        3495.68(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245090
_shelx_estimated_absorpt_t_max   0.715
_shelx_estimated_absorpt_t_min   0.267