DNA and BSA Binding, Anticancer and Antimicrobial Properties of Co(II), Co(II/III), Cu(II) and Ag(I) Complexes of Arylhydrazones of Barbituric Acid
Palmucci, Jessica; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Marchetti, Fabio; Pettinari, Claudio; Petrelli, Dezemona; Vitali, Luca A.; Quassinti, Luana; Bramucci, Massimo; Lupidi, Giulio; Pombeiro, Armando J. L.; RSC Adv.  (2015) –; doi:10.1039/C5RA20157H

data_7223556
_publ_section_title
;
 DNA and BSA Binding, Anticancer and Antimicrobial Properties of Co(II),
 Co(II/III), Cu(II) and Ag(I) Complexes of Arylhydrazones of Barbituric
 Acid
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA20157H
_journal_year                    2015
_chemical_formula_moiety         'C10 H6 Cl N4 O3, C2 H9 N2, 2/3(H2 O)'
_chemical_formula_sum            'C12 H16.33333 Cl N6 O3.66667'
_chemical_formula_weight         338.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-03-20 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.4057(3)
_cell_length_b                   21.2989(6)
_cell_length_c                   21.0249(6)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.53
_cell_volume                     4577.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.623
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_laue_measured_fraction_full 0.623
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66617
_diffrn_reflns_point_group_measured_fraction_full 0.623
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         21.389
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+14.0501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3794
_reflns_number_total             5164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20157h2.cif
_cod_data_source_block           2
_cod_database_code               7223556
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2014-3
_shelx_res_checksum              78254