Cyclic tetranuclear half-sandwich ruthenium(II) complexes with 4,7-phenanthroline and hydroxo bridges: Crystal structure, solution behaviour and binding to nucleosides
Miguel A. Galindo; Miguel Quirós; M. Angustias Romero; Jorge A.R. Navarro; Journal of Inorganic Biochemistry 102 (2008) 1025–1032; doi:10.1016/j.jinorgbio.2007.11.009

data_1500020
_publ_contact_author_address
;
     Departamento de Qu\'imica Inorg\'anica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       mquiros@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Miguel Quir\'os'
_publ_contact_author_phone       34-58-240441
_publ_section_title
;
 Cyclic tetranuclear half-sandwich ruthenium(II) complexes with
 4,7-phenanthroline and hydroxo bridges: Crystal structure, solution
 behaviour and binding to nucleosides
;
_journal_name_full               'Journal of Inorganic Biochemistry'
_journal_page_first              1025
_journal_page_last               1032
_journal_paper_doi               10.1016/j.jinorgbio.2007.11.009
_journal_volume                  102
_journal_year                    2008
_chemical_formula_sum            'C68 H76 F12 N4 O16 Ru4 S4'
_chemical_formula_weight         1965.85
_chemical_name_systematic
;
 ?
;
_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                102.806(1)
_cell_angle_beta                 102.335(1)
_cell_angle_gamma                107.799(1)
_cell_formula_units_Z            2
_cell_length_a                   13.1234(6)
_cell_length_b                   18.0169(9)
_cell_length_c                   18.6161(9)
_cell_measurement_reflns_used    5619
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.30
_cell_volume                     3894.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Xtal_GX (S. Hall & D. du Boulay)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46093
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         411
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.874
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         17722
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.2882
_reflns_number_gt                12120
_reflns_number_total             17722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ruter2.cif
_cod_data_source_block           ruter2
_cod_database_code               1500020