Tuning the Efficacy of Ruthenium(II)-Arene (RAPTA) Antitumor Compounds with Fluorinated Arene Ligands
Renfrew, Anna K.; Phillips, Andrew D.; Tapavicza, Enrico; Scopelliti, Rosario; Rothlisberger, Ursula; Dyson, Paul J.; Organometallics 28 (2009) 5061–; doi:10.1021/om900345n

data_4069667
_publ_section_title
;
 Tuning the Efficacy of Ruthenium(II)-Arene (RAPTA) Antitumor Compounds
 with Fluorinated Arene Ligands
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5061
_journal_paper_doi               10.1021/om900345n
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C15 H19 F Ru'
_chemical_formula_sum            'C15 H19 F Ru'
_chemical_formula_weight         319.37
_chemical_name_common            1,4-(CH3)C6H4(F)RuCOD
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.621(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.377(3)
_cell_length_b                   8.3601(10)
_cell_length_c                   12.819(3)
_cell_measurement_reflns_used    3268
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.48665
_cell_measurement_theta_min      1.67585
_cell_volume                     1249.4(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'MAR345 control software (MAR, 2002)'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Diamond 3.0f(Brandenburg, 2006)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'Mar345 Imageplate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Mar345
_diffrn_measurement_method       \f-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0229
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7274
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2.03 (Bruker, 2001)
 R.H. Blessing, Acta Cryst. (1995), a51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0096(8)
_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   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.1271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1955
_reflns_number_total             2197
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om900345n_si_001.cif
_cod_data_source_block           pd483
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               4069667