In vitro and in vivo evaluation of water-soluble iminophosphorane ruthenium(II) compounds. A potential chemotherapeutic agent for triple negative breast cancer.
Frik, Malgorzata; Martínez, Alberto; Elie, Benelita T.; Gonzalo, Oscar; Ramírez de Mingo, Daniel; Sanaú, Mercedes; Sánchez-Delgado, Roberto; Sadhukha, Tanmoy; Prabha, Swayam; Ramos, Joe W.; Marzo, Isabel; Contel, María; Journal of medicinal chemistry 57 (2014) 9995–10012; doi:10.1021/jm5012337

data_1518373
_publ_section_title
;
 In vitro and in vivo evaluation of water-soluble iminophosphorane
 ruthenium(II) compounds. A potential chemotherapeutic agent for triple
 negative breast cancer.
;
_journal_issue                   23
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              9995
_journal_page_last               10012
_journal_paper_doi               10.1021/jm5012337
_journal_volume                  57
_journal_year                    2014
_chemical_formula_sum            'C34 H33 Cl F6 N2 O P2 Ru'
_chemical_formula_weight         798.08
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.766(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.8820(15)
_cell_length_b                   10.8170(5)
_cell_length_c                   17.8540(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6927.1(5)
_computing_cell_refinement       'Denzo and Scalepack(Otwinowski & Minor1997)'
_computing_data_collection       'Collect(Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo and Scalepack(Otwinowski & Minor1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13329
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00090(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0572P)^2^+20.2372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                5005
_reflns_number_total             7878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm5012337_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 1518373.cif.'
_cod_original_cell_volume        6927.1(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1518373