DNA/HSA binding and anticancer properties of pendant acetate bearing mono-nuclear Ni(ii) and bridging acetate bearing di-nuclear Cu(ii) Schiff base complexes: an experimental and molecular docking study
Ari, Biman; Das, Manik; Brandao, Paola; Mukherjee, Somali; Jana, Atish Dipankar; Koley, Biplab; Laha, Soumik; Maidul Islam, Md.; Choudhuri, Indranil; Bhattacharya, Nandan; Samanta, Bidhan Chandra; Chattopadhyay, Nitin; Maity, Tithi; New Journal of Chemistry 47 (2023) 17881–17896; doi:10.1039/D3NJ02960C

data_7062699
_publ_section_title
;
 DNA/HSA binding and anticancer properties of pendant acetate bearing
 mono-nuclear Ni(ii) and bridging acetate bearing di-nuclear Cu(ii) Schiff
 base complexes: an experimental and molecular docking study
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17881
_journal_page_last               17896
_journal_paper_doi               10.1039/D3NJ02960C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         '2(C19 H22 Cu N2 O3)'
_chemical_formula_sum            'C38 H44 Cu2 N4 O6'
_chemical_formula_weight         779.87
_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
_audit_creation_date             2023-06-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-24 deposited with the CCDC.	2023-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.745(7)
_cell_angle_beta                 74.503(6)
_cell_angle_gamma                82.353(6)
_cell_formula_units_Z            1
_cell_length_a                   8.1127(13)
_cell_length_b                   8.7712(16)
_cell_length_c                   12.748(2)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.247
_cell_measurement_theta_min      3.294
_cell_volume                     848.4(2)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33085
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.222
_diffrn_reflns_theta_min         2.393
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0308P)^2^+0.8185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3425
_reflns_number_total             3631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02960c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062698--7062699.cif.'
_cod_database_code               7062699
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17A-N2A \\sim N2-C17
 with sigma of 0.02
 C16A-C17A \\sim C17-C16
 with sigma of 0.02
 C15-C14 \\sim C14A-C15A
 with sigma of 0.02
 C13-C12A \\sim C13A-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N2A)
Uanis(C15) = Uanis(C15A)
Uanis(C12A) = Uanis(C12)
Uanis(C15) = Uanis(C14) = Uanis(C15A) = Uanis(C14A)
4. Others
 Sof(N2A)=Sof(H2A)=1-FVAR(1)
 Sof(N2)=Sof(H2)=FVAR(1)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13A)=Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=
 Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(2)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N2A(H2A), C13(H13), C13A(H13A)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C15A(H15C,H15D), C16(H16A,
 H16B), C17(H17A,H17B), C12A(H12C,H12D), C17A(H17C,H17D), C16A(H16C,H16D),
 C14A(H14C,H14D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2B), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_res_checksum              13708
_olex2_submission_special_instructions 'No special instructions were received'