A new route for substitution of the bridging acetate on the oxo-centered triruthenium acetate cluster
Yuge, Hidetaka; Asahi, Shin-ichiro; Miyamoto, T. Ken; Dalton Transactions  (2009) 2287–2289; doi:10.1039/b901050p

data_7000814
_publ_section_title
;
 A new route for substitution of the bridging acetate on the
 oxo-centered triruthenium acetate cluster
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2287
_journal_page_last               2289
_journal_paper_doi               10.1039/b901050p
_journal_year                    2009
_chemical_formula_moiety         'C29 H43 N3 O12 Ru3, 4(H2 O)'
_chemical_formula_sum            'C29 H51 N3 O16 Ru3'
_chemical_formula_weight         1000.94
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 95.034(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.224(5)
_cell_length_b                   13.250(5)
_cell_length_c                   21.892(8)
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.29
_cell_volume                     4399(3)
_computing_cell_refinement       'Bruker SMART (Bruker, 2003)'
_computing_data_collection       'Bruker SMART (Bruker, 2003)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1443
_diffrn_reflns_av_sigmaI/netI    0.2080
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19314
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (SADABS; Bruker, 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      1.51
_exptl_crystal_density_method
'flotation in an aqueous solution of sodium iodide'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1023P)^2^+27.1537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2596
_reflns_number_gt                3160
_reflns_number_total             7436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901050p.txt
_cod_data_source_block           Compound_3
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7000814