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_4341680
_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         'C43 H38 Cl N3 O Ru'
_chemical_formula_sum            'C43 H38 Cl N3 O Ru'
_chemical_formula_weight         749.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-02-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.701(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.616(4)
_cell_length_b                   22.8086(14)
_cell_length_c                   12.793(3)
_cell_measurement_reflns_used    505
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     6945(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49475
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.994
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+42.8967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                8147
_reflns_number_total             10034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502274b_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        6944.5(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4341680