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_4338012
_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         'C26 H27 Cl N2 O2 Ru, H2 O'
_chemical_formula_sum            'C26 H29 Cl N2 O3 Ru'
_chemical_formula_weight         552.02
_chemical_name_common            (p-cymene)Ru(Q-Me-Me-Napht)Cl
_chemical_name_systematic
;
[1,3-dimethyl-4-naphthylcarbonyl-pyrazolon-5-ato](eta-6-p-cymene)
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                 102.788(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6986(4)
_cell_length_b                   20.2270(8)
_cell_length_c                   13.1742(5)
_cell_measurement_reflns_used    641
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.04
_cell_volume                     2520.33(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        '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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67009
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.8695
_exptl_absorpt_correction_T_min  0.7992
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+8.7163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                5541
_reflns_number_total             6263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403170y_si_001.cif
_cod_data_source_block           runapht
_cod_depositor_comments
'Adding full bibliography for 4338012--4338013.cif.'
_cod_original_cell_volume        2520.32(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4338012