Rational Design of Highly Cytotoxic η6-Arene β-Diketiminato−Ruthenium Complexes
Phillips, Andrew D.; Zava, Olivier; Scopelitti, Rosario; Nazarov, Alexey A.; Dyson, Paul J.; Organometallics 29 (2010) 417–; doi:10.1021/om900991b

data_4063460
_publ_contact_author_address
;Faculte des sciences de base
Institut de Chimie Moleculaire et Biologique
EPFL-BCH, CH-1015 Lausanne, Switzerland 
;
_publ_contact_author_email       paul.dyson@epfl.ch
_publ_contact_author_fax         '+41 21 69 39885'
_publ_contact_author_name        'Paul J. Dyson'
_publ_contact_author_phone       '+41 21 69 39854'
_publ_section_title
;
 Rational Design of Highly Cytotoxic \h6-Arene
 \b-Diketiminato&#x2212;Ruthenium Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              417
_journal_paper_doi               10.1021/om900991b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C27 H13 Cl F18 N2 Ru'
_chemical_formula_sum            'C27 H13 Cl F18 N2 Ru'
_chemical_formula_weight         843.91
_chemical_name_common            BzRu(Cl)MegaF
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 99.075(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2799(3)
_cell_length_b                   12.6155(2)
_cell_length_c                   17.3582(4)
_cell_measurement_reflns_used    15395
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.4223
_cell_measurement_theta_min      2.6173
_cell_volume                     2871.66(10)
_computing_cell_refinement
;
CrysAlis RED 1.171 (Oxford Diffraction Ltd., 2008)
;
_computing_data_collection
;
CrysAlis CCD 1.171 (Oxford Diffraction Ltd., 2008)
;
_computing_data_reduction
;
CrysAlis RED 1.171 (Oxford Diffraction Ltd., 2008)
;
_computing_molecular_graphics
'Diamond 3.2 (Brandenburg, K., Crystal Impact GbR, 2009)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick G.M., Bruker AXS, 1997)'
_computing_structure_solution
'SHELXS-97 (Sheldrick G.M., Bruker AXS, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector                 'Oxford Diffraction Sapphire CCD'
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED 1.171 (Oxford Diffraction Ltd., 2008)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.183
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0346P)^2^+3.3711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                4585
_reflns_number_total             5043
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om900991b_si_001.cif
_cod_data_source_block           adp428
_cod_original_sg_symbol_H-M      'P 2 1 / c'
_cod_database_code               4063460