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_4311964
_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            'C14 H24 N6 O9 S2'
_chemical_formula_weight         484.51
_chemical_melting_point          174
_chemical_name_systematic
;
4-methyl-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.209(3)
_cell_length_b                   6.788(3)
_cell_length_c                   20.634(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2107.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_full        23.52
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    2.84
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0000(8)
_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   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          1.475
_refine_ls_shift/su_mean         0.176
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+3.7958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                2865
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049883bsi20040729_123239_1.cif
_cod_data_source_block           1
_cod_database_code               4311964