DNA-BSA interaction, cytotoxicity and molecular docking of mononuclear zinc complexes with reductively cleaved N2S2 Schiff base ligands
Asadizadeh, Saeedeh; Amirnasr, Mehdi; Fadaei Tirani, Farzaneh; Mansouri, Alireza; Schenk, Kurt; Inorganica Chimica Acta 483 (2018) 310–320; doi:10.1016/j.ica.2018.08.037

data_1563870
_publ_section_title
;
 DNA-BSA interaction, cytotoxicity and molecular docking of mononuclear
 zinc complexes with reductively cleaved N2S2 Schiff base ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              310
_journal_page_last               320
_journal_paper_doi               10.1016/j.ica.2018.08.037
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C22 H16 N2 S4 Zn'
_chemical_formula_sum            'C22 H16 N2 S4 Zn'
_chemical_formula_weight         501.98
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.944(5)
_cell_angle_beta                 74.356(5)
_cell_angle_gamma                70.717(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9123(6)
_cell_length_b                   10.5448(7)
_cell_length_c                   11.1278(6)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.1300
_cell_measurement_theta_min      4.1300
_cell_volume                     1050.42(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -69.00  30.00   1.00    1.00    --  -43.01  57.00   0.00   99
  2  \w     12.00  76.00   1.00    1.00    --   43.01 -99.00 120.00   64
  3  \w     41.00 138.00   1.00    4.00    --  109.26 -61.00  90.00   97
  4  \w    106.00 138.00   1.00    4.00    --  109.26 -30.00 -90.00   32
  5  \w    100.00 126.00   1.00    4.00    --  109.26 -61.00 -90.00   26
  6  \w     78.00 112.00   1.00    4.00    --  109.26-111.00-150.00   34
  7  \w     53.00  99.00   1.00    4.00    --  109.26 -94.00 -30.00   46
  8  \w     33.00  88.00   1.00    4.00    --  109.26 -30.00 -90.00   55
  9  \w     59.00 176.00   1.00    4.00    --  109.26  15.00-180.00  117
 10  \w    133.00 160.00   1.00    4.00    --  109.26 111.00-150.00   27
 11  \w    101.00 131.00   1.00    4.00    --  109.26 111.00-120.00   30
 12  \w     94.00 160.00   1.00    4.00    --  109.26  45.00-120.00   66
 13  \w     62.00 115.00   1.00    4.00    --  109.26 178.00  30.00   53
 14  \w     31.00 109.00   1.00    4.00    --  109.26 -94.00 -90.00   78
 15  \w     35.00  60.00   1.00    4.00    --  109.26-111.00-150.00   25
 16  \w     34.00 115.00   1.00    4.00    --  109.26-111.00  90.00   81
 17  \w   -108.00 -80.00   1.00    1.00    --  -43.01 -99.00 -30.00   28
 18  \w   -110.00 -21.00   1.00    1.00    --  -43.01 -57.00-150.00   89
 19  \w   -122.00 -94.00   1.00    1.00    --  -43.01 -99.00 -60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0155
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7158
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.451
_diffrn_reflns_theta_min         4.152
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.427
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'lustrous intense orange'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       prism-columnar
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0072(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0379P)^2^+0.5181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4083
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            C1-A14_Final_2018.cif
_cod_data_source_block           1
_cod_original_cell_volume        1050.41(12)
_cod_database_code               1563870
_shelx_estimated_absorpt_t_min   0.204
_shelx_estimated_absorpt_t_max   0.594
_shelx_res_checksum              75584
_shelx_hkl_checksum              24031