Cytotoxicity Studies of Cyclometallated Ruthenium(II) Compounds: New Applications for Ruthenium Dyes
Peña, Bruno; David, Amanda; Pavani, Christiane; Baptista, Mauricio S.; Pellois, Jean-Philippe; Turro, Claudia; Dunbar, Kim R.; Organometallics 33 (2014) 1100–; doi:10.1021/om500001h

data_4082655
_publ_section_title
;
 Cytotoxicity Studies of Cyclometallated Ruthenium(II) Compounds: New
 Applications for Ruthenium Dyes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1100
_journal_paper_doi               10.1021/om500001h
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C36 H29 N6 O4 Ru, F6 P'
_chemical_formula_sum            'C36 H29 F6 N6 O4 P Ru'
_chemical_formula_weight         855.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             12-4-2013
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.073(9)
_cell_length_b                   7.9141(16)
_cell_length_c                   22.064(4)
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.26
_cell_volume                     7946(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'enCIFer 1.4'
_computing_structure_refinement  SHELXL-2013/4
_computing_structure_solution    SHELXS-2013/1
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40551
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_min         1.790
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2012/1)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_recrystallization_method
;
slow evaporation of a CH2Cl2/EtOAc solution of the 
compound
;
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+4.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5623
_reflns_number_total             8091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500001h_si_002.cif
_cod_data_source_block           bruno060
_cod_database_code               4082655
_shelxl_version_number           2013-4
_shelx_res_checksum              90074
_shelx_hkl_checksum              18153
_shelx_fab_checksum              6226