Synthesis, molecular structure and electrochemical properties of nickel(ii) benzhydrazone complexes: influence of ligand substitution on DNA/protein interaction, antioxidant activity and cytotoxicity
Raj Kumar, Ramasamy; Ramesh, Rengan; RSC Adv. 5 (2015) 101932–; doi:10.1039/C5RA19530F

data_7223363
_publ_section_title
;
 Synthesis, molecular structure and electrochemical properties of
 nickel(ii) benzhydrazone complexes: influence of ligand substitution on
 DNA/protein interaction, antioxidant activity and cytotoxicity
;
_journal_issue                   123
_journal_name_full               'RSC Adv.'
_journal_page_first              101932
_journal_paper_doi               10.1039/C5RA19530F
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 N4 Ni O4 S2'
_chemical_formula_sum            'C26 H22 N4 Ni O4 S2'
_chemical_formula_weight         577.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-10 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.169(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5191(10)
_cell_length_b                   5.4599(4)
_cell_length_c                   18.3237(14)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      25
_cell_volume                     1285.09(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart apex II'
_diffrn_measurement_method       '\W and \p 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14043
_diffrn_reflns_theta_full        30.39
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2054
_reflns_number_total             3876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra19530f2.cif
_cod_data_source_block           rrk413_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7223363