Synthesis, X-ray diffraction structure, spectroscopic properties and antiproliferative activity of a novel ruthenium complex with constitutional similarity to cisplatin
Grguric-Sipka, Sanja; Stepanenko, Iryna N.; Lazic, Jelena M.; Bartel, Caroline; Jakupec, Michael A.; Arion, Vladimir B.; Keppler, Bernhard K.; Dalton Transactions  (2009) 3334–3339; doi:10.1039/b822725j

data_7001117
_publ_section_title
;
 Synthesis, X-ray diffraction structure, spectroscopic properties and
 antiproliferative activity of a novel ruthenium complex with
 constitutional similarity to cisplatin
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3334
_journal_page_last               3339
_journal_paper_doi               10.1039/b822725j
_journal_year                    2009
_chemical_formula_moiety         'C10 H20 Cl N2 Ru, F6 P'
_chemical_formula_sum            'C10 H20 Cl F6 N2 P Ru'
_chemical_formula_weight         449.77
_chemical_name_common
;Bis(diammine)(hapto$6!-p-cymene)chlorido-ruthenium(ii)
hexafluorophosphate
;
_chemical_name_systematic
;
Bis(diammine)(hapto^6^-p-cymene)chlorido-
ruthenium(II) hexafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.861(2)
_cell_angle_beta                 88.256(2)
_cell_angle_gamma                78.272(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0544(2)
_cell_length_b                   8.8166(2)
_cell_length_c                   11.2876(3)
_cell_measurement_reflns_used    1144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.13
_cell_measurement_theta_min      1.90
_cell_volume                     784.07(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'w scan'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16677
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.6324
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0317P)^2^+0.3223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                4272
_reflns_number_total             4586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822725j.txt
_cod_data_source_block           SAGRJL10
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001117