Synthesis, Characterization, and Antitumor Activity of Water-Soluble (Arene)ruthenium(II) Derivatives of 1,3-Dimethyl-4-acylpyrazolon-5-ato Ligands. First Example of Ru(arene)(ligand) Antitumor Species Involving Simultaneous Ru-N7(guanine) Bonding and Ligand Intercalation to DNA.
Caruso, Francesco; Monti, Elena; Matthews, Julian; Rossi, Miriam; Gariboldi, Marzia Bruna; Pettinari, Claudio; Pettinari, Riccardo; Marchetti, Fabio; Inorganic chemistry 53 (2014) 3668–; doi:10.1021/ic403170y

data_4338013
_publ_section_title
;
 Synthesis, Characterization, and Antitumor Activity of Water-Soluble
 (Arene)ruthenium(II) Derivatives of 1,3-Dimethyl-4-acylpyrazolon-5-ato
 Ligands. First Example of Ru(arene)(ligand) Antitumor Species Involving
 Simultaneous Ru-N7(guanine) Bonding and Ligand Intercalation to DNA.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3668
_journal_paper_doi               10.1021/ic403170y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C13 H15 Cl N2 O2 Ru'
_chemical_formula_sum            'C13 H15 Cl N2 O2 Ru'
_chemical_formula_weight         367.79
_chemical_name_common            (benzene)Ru(Q-Me-Me-Me)Cl
_chemical_name_systematic
;
[4-acetyl-1,3-dimethyl-pyrazolon-5-ato](eta6-benzene)
ruthenium(II)chloro
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 97.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8172(16)
_cell_length_b                   17.886(4)
_cell_length_c                   9.5912(19)
_cell_measurement_reflns_used    2.28
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      755
_cell_measurement_theta_min      25.02
_cell_volume                     1329.9(5)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16701
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+20.5029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                3127
_reflns_number_total             3287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403170y_si_002.cif
_cod_data_source_block           rubzme
_cod_depositor_comments
'Adding full bibliography for 4338012--4338013.cif.'
_cod_original_cell_volume        1330.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4338013