[η^6^-2-(2-Methylbenzoyloxy)ethyl methacrylate]bis(η^6^-1,2,4,5-tetramethylbenzene)tri-μ-hydrido-μ~3~-oxo-triruthenium(II)(3 <i>Ru{—</i>Ru}) tetrafluoroborate
Vieille-Petit, Ludovic; Therrien, Bruno; Buryak, Andrey; Severin, Kay; Süss-Fink, Georg; Acta Crystallographica Section E 60 (2004) m1909–m1911; doi:10.1107/S1600536804029642

data_2204674
_publ_section_title
;[\h^6^-2-(2-Methylbenzoyloxy)ethyl
 methacrylate]bis(\h^6^-1,2,4,5-tetramethylbenzene)tri-\m-hydrido-\m~3~-oxo-triruthenium(II)(3
 <i>Ru{---</i>Ru}) tetrafluoroborate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1909
_journal_page_last               m1911
_journal_paper_doi               10.1107/S1600536804029642
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ru3 H3 O (C10 H14)2 (C14 H16 O4)] B F4'
_chemical_formula_moiety         'C34 H47 O5 Ru3 +, B F4 -'
_chemical_formula_sum            'C34 H47 B F4 O5 Ru3'
_chemical_formula_weight         925.74
_chemical_name_systematic
;
[\h^6^-2-(2-Methylbenzoyloxy)ethyl
methacrylate]bis(\h^6^-1,2,4,5-tetramethylbenzene)tri-\m-hydrido-\m~3~-oxo-
triruthenium(II)(3 Ru---Ru) tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.238(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.592(3)
_cell_length_b                   17.817(4)
_cell_length_c                   15.066(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.80
_cell_volume                     3590.4(15)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno et al., 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30927
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0313P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                5034
_reflns_number_total             8673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6178.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204674
_cod_database_fobs_code          2204674