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_4311966
_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            'C7 H15 Cu N3 O7 S'
_chemical_formula_weight         348.82
_chemical_melting_point          202
_chemical_name_systematic
;
catena-[1-(mu!2$alphaketoglutarato-O,O')-4-methylthiosemicarbazoneaqua]
copper(II) dihydrate
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.00(2)
_cell_angle_beta                 118.68(2)
_cell_angle_gamma                71.49(2)
_cell_formula_units_Z            2
_cell_length_a                   8.993(2)
_cell_length_b                   9.749(3)
_cell_length_c                   8.919(3)
_cell_measurement_temperature    293(2)
_cell_volume                     630.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3680
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.932
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             358
_refine_diff_density_max         0.753
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.412
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.379
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                2619
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049883bsi20040729_123239_3.cif
_cod_data_source_block           9
_cod_original_cell_volume        630.3(2)
_cod_database_code               4311966