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_7000813
_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 H41 N3 O13 Ru3'
_chemical_formula_sum            'C29 H41 N3 O13 Ru3'
_chemical_formula_weight         942.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.1515(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7307(14)
_cell_length_b                   19.016(2)
_cell_length_c                   16.0314(19)
_cell_measurement_reflns_used    5887
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      3.34
_cell_volume                     3548.3(7)
_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(1)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19539
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (SADABS; Bruker, 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+2.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                6137
_reflns_number_total             8079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901050p.txt
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7000813