Molecular architecture of redox-active half-sandwich Ru(ii) cyclic assemblies. Interactions with biomolecules and anticancer activity
Linares, Fátima; Procopio, Elsa Quartapelle; Galindo, Miguel A.; Romero, M. Angustias; Navarro, Jorge A. R.; Barea, Elisa; CrystEngComm 12 (2010) 2343–; doi:10.1039/c002411b

data_7212602
_publ_section_title
;
 Molecular architecture of redox-active half-sandwich Ru(ii) cyclic
 assemblies. Interactions with biomolecules and anticancer activity
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2343
_journal_paper_doi               10.1039/c002411b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C92 H88 F12 N6 O22 Ru4 S4'
_chemical_formula_weight         2390.20
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.424(3)
_cell_length_b                   27.645(6)
_cell_length_c                   14.359(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      1.42
_cell_volume                     4922.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Axs Apex'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24703
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
G. M. Sheldrick, SADABS, software for empirical absorption correction,
1996, University of G\"ottingen, G\"ottingen, Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         12282
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.293
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                10200
_reflns_number_total             12282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002411b.txt
_cod_data_source_block           fl189m
_cod_original_cell_volume        4922.2(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7212602