Oxidative Cleavage of DNA by Ruthenium(II) Complexes Containing a Ferrocene/Non-Ferrocene Conjugated Imidazole Phenol Ligand
Sathyaraj, Gopal; Kiruthika, Mathiyalagan; Weyhermüller, Thomas; Unni Nair, Balachandran; Organometallics 31 (2012) 6980–; doi:10.1021/om3007882

data_4079517
_publ_section_title
;
 Oxidative Cleavage of DNA by Ruthenium(II) Complexes Containing a
 Ferrocene/Non-Ferrocene Conjugated Imidazole Phenol Ligand
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6980
_journal_paper_doi               10.1021/om3007882
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'acetonitrile, diethylether, hexane'
_chemical_formula_moiety         'C53 H41 Cl2 Fe2 N6 O Ru, Cl O4, H2 O'
_chemical_formula_sum            'C53 H43 Cl3 Fe2 N6 O6 Ru'
_chemical_formula_weight         1179.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                WGT-UN-581-01
_audit_creation_date             2011-07-29
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.52(2)
_cell_angle_beta                 96.02(2)
_cell_angle_gamma                104.13(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2298(15)
_cell_length_b                   12.450(2)
_cell_length_c                   27.612(4)
_cell_measurement_reflns_used    68476
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0987
_cell_measurement_theta_min      2.6011
_cell_volume                     2365.1(8)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            66030
_diffrn_reflns_theta_full        33.10
_diffrn_reflns_theta_max         33.10
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.92175
_exptl_absorpt_correction_T_min  0.76006
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         17920
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+2.2960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                14220
_reflns_number_total             17920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3007882_si_001.cif
_cod_data_source_block           7483
_cod_original_cell_volume        2365.1(7)
_cod_database_code               4079517