Copper(II) Complexes with Substituted Thiosemicarbazones of α-Ketoglutaric Acid: Synthesis, X-ray Structures, DNA Binding Studies, and Nuclease and Biological Activity
Monica Baldini; Marisa Belicchi-Ferrari; Franco Bisceglie; Pier Paolo Dall'Aglio; Giorgio Pelosi; Silvana Pinelli; Pieralberto Tarasconi; Inorganic Chemistry 43 (2004) 7170–7179; doi:10.1021/ic049883b

data_4311965
_publ_section_title
;
 Copper(II) Complexes with Substituted Thiosemicarbazones of
 \a-Ketoglutaric Acid: Synthesis, X-ray Structures, DNA Binding Studies,
 and Nuclease and Biological Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7170
_journal_page_last               7179
_journal_paper_doi               10.1021/ic049883b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C9 H13 N3 O4 S'
_chemical_formula_weight         259.28
_chemical_melting_point          172.5
_chemical_name_systematic
;
4-allyl-1-alphaketoglutaric acid thiosemicarbazone
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 91.86(2)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            4
_cell_length_a                   13.227(3)
_cell_length_b                   5.269(1)
_cell_length_c                   18.927(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1318.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_sigmaI/netI    0.1592
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7690
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.253
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.2096
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.239
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                1044
_reflns_number_total             3847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049883bsi20040729_123239_2.cif
_cod_data_source_block           3
_cod_database_code               4311965