Developing novel zinc(ii) and copper(ii) Schiff base complexes: combined experimental and theoretical investigation on their DNA/protein binding efficacy and anticancer activity
Das, Manik; Mukherjee, Somali; Koley, Biplab; Choudhuri, Indranil; Bhattacharyya, Nandan; Roy, Pritam; Samanta, Bidhan Chandra; Barai, Manas; Maity, Tithi; New Journal of Chemistry 44 (2020) 18347–18361; doi:10.1039/D0NJ03844J

data_7060020
_publ_section_title
;
 Developing novel zinc(ii) and copper(ii) Schiff base complexes: combined
 experimental and theoretical investigation on their DNA/protein binding
 efficacy and anticancer activity
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18347
_journal_page_last               18361
_journal_paper_doi               10.1039/D0NJ03844J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C28 H40 N16 O2 Zn2'
_chemical_formula_sum            'C28 H40 N16 O2 Zn2'
_chemical_formula_weight         763.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.878(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5185(17)
_cell_length_b                   10.0260(15)
_cell_length_c                   14.789(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.507
_cell_measurement_theta_min      2.698
_cell_volume                     1701.7(4)
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.698
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0070(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.4949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4076
_reflns_number_total             5157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03844j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060020--7060021.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060020
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C8(H8A,H8B), C14(H14A,H14B), C11(H11A,H11B),
 C13(H13A,H13B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C7(H7), C3(H3), C5(H5), C4(H4)
;
_shelx_res_checksum              33219
_olex2_submission_special_instructions 'No special instructions were received'