Synthesis, Structure, and Anticancer Activity of Arene-Ruthenium(II) Complexes with Acylpyrazolones Bearing Aliphatic Groups in the Acyl Moiety.
Palmucci, Jessica; Marchetti, Fabio; Pettinari, Riccardo; Pettinari, Claudio; Scopelliti, Rosario; Riedel, Tina; Therrien, Bruno; Galindo, Agustin; Dyson, Paul J.; Inorganic chemistry 55 (2016) 11770–11781; doi:10.1021/acs.inorgchem.6b01861

data_4348994
_publ_section_title
;
 Synthesis, Structure, and Anticancer Activity of Arene-Ruthenium(II)
 Complexes with Acylpyrazolones Bearing Aliphatic Groups in the Acyl
 Moiety.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11770
_journal_page_last               11781
_journal_paper_doi               10.1021/acs.inorgchem.6b01861
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C37 H49 F6 N5 O2 P2 Ru'
_chemical_formula_weight         872.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.99(2)
_cell_angle_beta                 107.747(18)
_cell_angle_gamma                109.882(14)
_cell_formula_units_Z            2
_cell_length_a                   11.2962(17)
_cell_length_b                   13.897(3)
_cell_length_c                   13.952(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1943.7(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2336
_diffrn_reflns_av_unetI/netI     0.4487
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19726
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.328
_diffrn_reflns_theta_min         1.547
_exptl_absorpt_coefficient_mu    0.554
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             900
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.778
_refine_ls_R_factor_all          0.2552
_refine_ls_R_factor_gt           0.0866
_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^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2932
_reflns_number_total             9771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01861_si_010.cif
_cod_data_source_block
D:\Collaborations_Xray\Pettinari\RuQ2pta\RuQ2pta
_cod_database_code               4348994
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45985
_shelx_hkl_checksum              66850