Protein binding studies with human serum albumin, molecular docking and in vitro cytotoxicity studies using HeLa cervical carcinoma cells of Cu(ii)/Zn(ii) complexes containing a carbohydrazone ligand.
Parsekar, Sidhali U.; Velankanni, Priyanka; Sridhar, Shruti; Haldar, Paramita; Mate, Nayan A.; Banerjee, Arnab; Sudhadevi Antharjanam, P. K.; Koley, Aditya P.; Kumar, Manjuri; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2947–2965; doi:10.1039/c9dt04656a

data_7703399
_publ_section_title
;
 Protein binding studies with human serum albumin, molecular docking and
 in vitro cytotoxicity studies using HeLa cervical carcinoma cells of
 Cu(ii)/Zn(ii) complexes containing a carbohydrazone ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2947
_journal_page_last               2965
_journal_paper_doi               10.1039/c9dt04656a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H23 N6 O4 Zn, C2 H3 O2, H2 O'
_chemical_formula_sum            'C29 H28 N6 O7 Zn'
_chemical_formula_weight         637.94
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.843(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.085(2)
_cell_length_b                   13.0294(10)
_cell_length_c                   17.1120(13)
_cell_measurement_reflns_used    4937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      3.08
_cell_volume                     5836.2(8)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1915
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33696
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        23.687
_diffrn_reflns_theta_max         23.687
_diffrn_reflns_theta_min         3.084
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2563
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1582P)^2^+32.2795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.3571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1540
_reflns_number_total             4289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04656a3.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7703399.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703399
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              94549