Di-μ-propionato-bis[dicarbonyl(triphenylphosphine)ruthenium(I)](<i>Ru{—</i>Ru})
Rubén Gaviño; Sylvain Pellegrini; Yves Castanet; André Mortreux; Acta Crystallographica Section E 61 (2005) m1762–m1764; doi:10.1107/S160053680502427X

data_2206631
_publ_section_title
Di-\m-propionato-bis[dicarbonyl(triphenylphosphine)ruthenium(I)](<i>Ru{---</i>Ru})
_journal_coeditor_code           BT6705
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1762
_journal_page_last               m1764
_journal_paper_doi               10.1107/S160053680502427X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru2 (C3 H5 O2)2 (C18 H15 P)2 (C O)4]'
_chemical_formula_moiety         'C46 H40 O8 P2 Ru2'
_chemical_formula_sum            'C46 H40 O8 P2 Ru2'
_chemical_formula_weight         984.86
_chemical_name_systematic
;
Di-\m-propionato-bis[dicarbonyl(triphenylphosphine)ruthenium(I)](Ru---Ru)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.643(2)
_cell_length_b                   9.3940(10)
_cell_length_c                   18.8570(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.07
_cell_volume                     4270.4(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4/PC'
_diffrn_measurement_method       \w/2\q
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        4.37
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.8774
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(face-indexed; SHELXTL; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0415P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2962
_reflns_number_total             3767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6705.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206631
_cod_database_fobs_code          2206631