Anticancer activity, DNA binding and docking study of M(ii)-complexes (M = Zn, Cu and Ni) derived from a new pyrazine–thiazole ligand: synthesis, structure and DFT
Bera, Pradip; Aher, Abhishek; Brandao, Paula; Manna, Sunil Kumar; Bhattacharyya, Indranil; Mondal, Gopinath; Jana, Abhimanyu; Santra, Ananyakumari; Bera, Pulakesh; New Journal of Chemistry 45 (2021) 11999–12015; doi:10.1039/D0NJ05883A

data_7060616
_publ_section_title
;
 Anticancer activity, DNA binding and docking study of M(ii)-complexes (M
 = Zn, Cu and Ni) derived from a new pyrazine--thiazole ligand: synthesis,
 structure and DFT
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11999
_journal_page_last               12015
_journal_paper_doi               10.1039/D0NJ05883A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C32 H22 N12 S2 Zn'
_chemical_formula_weight         704.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.6726(13)
_cell_length_b                   9.0541(3)
_cell_length_c                   18.5487(7)
_cell_measurement_reflns_used    532
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.97
_cell_volume                     6088.6(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.253
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       Block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+7.7637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4785
_reflns_number_total             6236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05883a2.cif
_cod_data_source_block           f_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060615--7060617.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060616
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-4
_shelx_res_checksum              73438