New Class of Half-Sandwich Ruthenium(II) Arene Complexes Bearing the Water-Soluble CAP Ligand as an in Vitro Anticancer Agent.
Guerriero, Antonella; Oberhauser, Werner; Riedel, Tina; Peruzzini, Maurizio; Dyson, Paul J.; Gonsalvi, Luca; Inorganic chemistry 56 (2017) 5514–5518; doi:10.1021/acs.inorgchem.7b00915

data_4345889
_publ_section_title
;
 New Class of Half-Sandwich Ruthenium(II) Arene Complexes Bearing the
 Water-Soluble CAP Ligand as an in Vitro Anticancer Agent.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5514
_journal_page_last               5518
_journal_paper_doi               10.1021/acs.inorgchem.7b00915
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C19 H32 Cl2 N3 P Ru'
_chemical_formula_sum            'C19 H32 Cl2 N3 P Ru'
_chemical_formula_weight         505.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-26T10:39:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.6171(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9064(2)
_cell_length_b                   7.08590(10)
_cell_length_c                   24.8955(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     2090.29(6)
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (J. Appl. Cryst., 1993,32,115)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  OxfordDiffraction,Xcalibur3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19188
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+1.2643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                4375
_reflns_number_total             5004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00915_si_002.cif
_cod_data_source_block           anto-150k
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4345889