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_7060021
_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         'C14 H19 Cu N5 O'
_chemical_formula_sum            'C14 H19 Cu N5 O'
_chemical_formula_weight         336.88
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-10
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.1959(3)
_cell_length_b                   11.1959(3)
_cell_length_c                   48.749(3)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.334
_cell_measurement_theta_min      2.470
_cell_volume                     6110.6(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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1032
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            53942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 1514 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0300P)^2^+1.7599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4688
_reflns_number_total             7625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03844j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7060020--7060021.cif.'
_cod_original_cell_volume        6110.6(5)
_cod_database_code               7060021
_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
2.a Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C6(H6A,H6B), C7(H7A,H7B), C9A(H9AA,H9AB), C14A(H14A,H14B),
 C5(H5A,H5B), C1(H1A,H1B), C10A(H10A,H10B), C11A(H11A,H11B), C12A(H12A,H12B),
 C13A(H13A,H13B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7A(H7AA), C10(H10), C13(H13), C5A(H5AA), C2A(H2AA), C3A(H3AA),
 C12(H12), C4A(H4AA), C11(H11)
;
_shelx_res_checksum              58142
_olex2_submission_special_instructions 'No special instructions were received'