Synthesis, Structure, and Antiproliferative Activity of Ruthenium(II) Arene Complexes with N,O-Chelating Pyrazolone-Based β-Ketoamine Ligands.
Pettinari, Riccardo; Marchetti, Fabio; Pettinari, Claudio; Petrini, Agnese; Scopelliti, Rosario; Clavel, Catherine M.; Dyson, Paul J.; Inorganic chemistry  (2014) 141120142422003–; doi:10.1021/ic502274b

data_4341681
_publ_section_title
;
 Synthesis, Structure, and Antiproliferative Activity of Ruthenium(II)
 Arene Complexes with N,O-Chelating Pyrazolone-Based \b-Ketoamine Ligands.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141120142422003
_journal_paper_doi               10.1021/ic502274b
_journal_year                    2014
_chemical_formula_moiety         'C37 H34 Cl N3 O Ru, C H2 Cl2'
_chemical_formula_sum            'C38 H36 Cl3 N3 O Ru'
_chemical_formula_weight         758.12
_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
_audit_update_record
;
2013-01-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.560(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.586(5)
_cell_length_b                   9.776(3)
_cell_length_c                   23.383(6)
_cell_measurement_reflns_used    488
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3330.9(18)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection
'marmux - Micro-beam system, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       '\p 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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14715
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0825P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                5100
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502274b_si_002.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4341681