First Example of μ3-Sulfido Bridged Mixed-Valent Triruthenium Complex Triangle RuIII2RuII(O,O-acetylacetonate)3(μ-O,O,γ-C-acetylacetonate)3(μ3-S) (1) Incorporating Simultaneous O,O- and γ-C-Bonded Bridging Acetylacetonate Units. Synthesis, Crystal Structure, and Spectral and Redox Properties
Srikanta Patra; Biplab Mondal; Biprajit Sarkar; Mark Niemeyer; Goutam Kumar Lahiri; Inorganic Chemistry 42 (2003) 1322–1327; doi:10.1021/ic026221i

data_4313198
_publ_section_title
;
 First Example of \m3-Sulfido Bridged Mixed-Valent Triruthenium Complex
 Triangle
 RuIII2RuII(O,O-acetylacetonate)3(\m-O,O,\g-C-acetylacetonate)3(\m3-S) (1)
 Incorporating Simultaneous O,O- and \g-C-Bonded Bridging Acetylacetonate
 Units. Synthesis, Crystal Structure, and Spectral and Redox Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1322
_journal_page_last               1327
_journal_paper_doi               10.1021/ic026221i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C30 H42 O12 Ru3 S'
_chemical_formula_weight         929.9
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   16.458(2)
_cell_length_b                   16.458(2)
_cell_length_c                   47.153(9)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      3.7
_cell_volume                     11061(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P3'
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10231
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews (1968)'
_exptl_crystal_colour            ' dark '
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                3095
_reflns_number_total             4855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026221i_s1.cif
_cod_data_source_block           for_complex1
_cod_depositor_comments
;

2021-09-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H84 O24 Ru6 S2'
_cod_original_formula_weight         1859.8
_cod_original_formula_units_Z            6
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4313198