Tetranuclear Ruthenium(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States.
Ohzu, Shingo; Ishizuka, Tomoya; Kotani, Hiroaki; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko; Inorganic chemistry  (2014) 141120093002006–; doi:10.1021/ic502422u

data_4341715
_publ_section_title
;
 Tetranuclear Ruthenium(II) Complex with a Dinucleating Ligand Forming
 Multi-Mixed-Valence States.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141120093002006
_journal_paper_doi               10.1021/ic502422u
_journal_year                    2014
_chemical_formula_sum            'C60 H60 Cl5 F18 N16 P3 Ru4'
_chemical_formula_weight         2021.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.5870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5800(15)
_cell_length_b                   32.562(3)
_cell_length_c                   15.8750(13)
_cell_measurement_temperature    120(2)
_cell_volume                     8054.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22420
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.6910
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                7213
_reflns_number_total             9085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502422u_si_002.cif
_cod_data_source_block           oz16
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4341715