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_4069669
_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         'C12 H17 Cl2 F N3 P Ru, 2.5(H2 O)'
_chemical_formula_sum            'C12 H22 Cl2 F N3 O2.5 P Ru'
_chemical_formula_weight         470.27
_chemical_name_common            C6H5FRu(Cl2)PTA
_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                 105.972(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4040(2)
_cell_length_b                   15.7312(3)
_cell_length_c                   11.9961(4)
_cell_measurement_reflns_used    10025
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.1583
_cell_measurement_theta_min      2.7645
_cell_volume                     1706.15(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_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                 'Oxford Diffraction Sapphire CCD'
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Kuma KM4'
_diffrn_measurement_method       '\F and \W scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Kuma (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0081
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2671
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0349P)^2^+2.5776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                2528
_reflns_number_total             2671
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om900345n_si_001.cif
_cod_data_source_block           pd472
_cod_original_sg_symbol_H-M      'P 2 1 / c'
_cod_original_formula_sum        'C12 H22 Cl2 F N3 O2.50 P Ru'
_cod_database_code               4069669